<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000024789</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Apr-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="4.8976"
                        y3="0.5629"
                        z3="0.2230"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-4.0523"
                        y3="1.7152"
                        z3="-0.0807"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.6202"
                        y3="-2.2211"
                        z3="1.5368"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.4957"
                        y3="2.0021"
                        z3="0.1666"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.9252"
                        y3="-0.2230"
                        z3="-0.3728"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.4848"
                        y3="-1.5561"
                        z3="-0.7569"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.4504"
                        y3="-0.0377"
                        z3="-0.2317"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.1081"
                        y3="-2.6124"
                        z3="0.2697"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.8425"
                        y3="0.8624"
                        z3="-0.1528"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.9378"
                        y3="0.9065"
                        z3="0.6718"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.3381"
                        y3="-0.7964"
                        z3="-0.9946"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.3130"
                        y3="1.0922"
                        z3="0.8125"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.7135"
                        y3="-0.6108"
                        z3="-0.8539"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.3224"
                        y3="0.5828"
                        z3="-0.2867"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.2009"
                        y3="0.3335"
                        z3="0.0497"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.1165"
                        y3="-1.8188"
                        z3="-1.7538"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.5705"
                        y3="-1.5417"
                        z3="-0.8368"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.0303"
                        y3="-2.7679"
                        z3="0.3642"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.5597"
                        y3="-3.5730"
                        z3="0.0036"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.3046"
                        y3="1.4669"
                        z3="1.3507"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.0031"
                        y3="-1.5285"
                        z3="-1.7223"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.6799"
                        y3="1.8188"
                        z3="1.5330"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.3939"
                        y3="-1.2060"
                        z3="-1.4576"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.5544"
                        y3="0.2435"
                        z3="-1.2989"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.6406"
                        y3="-0.1491"
                        z3="0.4595"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.2029"
                        y3="-1.3756"
                        z3="1.7740"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
               </bondArray>
               <formula concise="C 10 H 11 Cl 1 F 1 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.5639031999999</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/C10H11ClFNO2/c11-8-1-3-9(4-2-8)13(5-6-14)10(15)7-12/h1-4,14H,5-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,10,11,6,8,14,15,7,9,1,2,5,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,15.1/rA:26ClFOO1NCC3CC3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s4s5;s7;s7;s10;s11;s2s9;s1s12s13;s6;s6;s8;s8;s10;s11;s12;s13;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4598.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=000024789.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">000024789</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">35 19 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">34.9688527 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">3 1 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">15 14 8 26 9 6 7 9 8 16 17 10 11 18 19 14 12 20 13 21 15 22 15 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.7209 1.3629 1.4216 0.9723 1.2334 1.4959 1.3952 1.438 1.5204 1.0947 1.0887 1.3948 1.3949 1.0931 1.0943 1.512 1.3948 1.0844 1.395 1.0852 1.3949 1.0871 1.3949 1.087 1.0925 1.0926</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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">8 6 6 7 5 5 5 8 8 16 5 5 10 3 3 3 6 6 18 4 4 5 7 7 12 7 7 13 10 10 15 11 11 15 2 2 2 9 9 24 1 1 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">26 7 9 9 8 16 17 16 17 17 10 11 11 6 18 19 18 19 19 5 14 14 12 20 20 13 21 21 15 22 22 15 23 23 9 24 25 24 25 25 12 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">107.5906 120.8741 118.2475 120.8783 110.6754 108.7722 112.3395 111.3954 107.8074 105.7734 119.9978 119.9947 120.0075 108.745 108.4999 108.0415 113.6734 110.0859 107.6419 123.898 117.9703 118.1131 120.0008 123.4594 116.3441 119.996 122.4947 117.4995 119.9998 119.2504 120.7407 119.9945 119.2269 120.7782 110.9247 106.5208 107.3005 110.3242 110.3919 111.2775 119.9999 119.9987 120.0014</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">26 26 26 7 7 7 9 9 9 6 6 9 9 6 6 7 7 5 5 5 16 16 16 17 17 17 5 5 11 11 5 5 10 10 4 4 4 5 5 5 7 7 20 20 7 7 21 21 10 10 22 22 11 11 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">8 8 8 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">6 18 19 8 16 17 8 16 17 10 11 10 11 4 14 4 14 3 18 19 3 18 19 3 18 19 12 20 12 20 13 21 13 21 2 24 25 2 24 25 15 22 15 22 15 23 15 23 1 13 1 13 1 12 1 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">-61.536 62.5658 178.9949 60.0021 -62.6875 -179.4359 -119.9955 117.3149 0.5665 -150.0024 30.0217 29.9952 -149.9807 -179.9953 1.6056 0.0071 -178.392 59.2599 -61.7137 177.4452 -179.5905 59.4359 -61.4051 -63.9645 175.0619 54.2209 -179.9728 5.3012 0.0031 -174.7229 179.9763 1.1393 0.0004 -178.8366 2.9799 120.7727 -115.8233 -178.5246 -60.7318 62.6722 -0.0067 -178.9178 175.0844 -3.8267 -0.0003 -179.7546 178.8939 -0.8605 179.9842 0.0068 -1.1211 178.9014 -179.9807 -0.0033 -0.2303 179.7471</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">135</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 6786 NPrTT= 34277 LenC2= 6121 LenP2D= 20641.</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= 180 RedAO= T EigKep= 5.69D-04 NBF= 180</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</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 13 out of a maximum of 135</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="72">0.00192 0.00321 0.00521 0.00794 0.01001 0.01212 0.02024 0.02121 0.02155 0.02156 0.02159 0.02160 0.02162 0.02169 0.02193 0.02430 0.03640 0.04651 0.05176 0.05479 0.06016 0.07336 0.07707 0.09330 0.11639 0.13242 0.14383 0.15156 0.15808 0.15998 0.16009 0.16030 0.16285 0.16386 0.20325 0.22017 0.22066 0.22457 0.23132 0.23918 0.24616 0.24839 0.24996 0.25426 0.28073 0.30961 0.31300 0.32849 0.33949 0.34290 0.34446 0.34519 0.34764 0.34990 0.35153 0.35185 0.35281 0.35391 0.36453 0.41380 0.42014 0.42362 0.44134 0.44698 0.45697 0.46448 0.48737 0.49496 0.51102 0.52827 0.67060 0.89180</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.49037378D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00169477 0.00000509 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000489 0.00000128 0.00000128</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="125">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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="125">3.44192 2.72281 2.77649 1.87099 2.37782 2.80974 2.73993 2.66883 2.91871 2.08658 2.08097 2.68181 2.67975 2.09461 2.08476 2.92286 2.66524 2.06293 2.66701 2.06884 2.66057 2.06664 2.65965 2.06660 2.09247 2.08882 1.91155 2.05223 2.12829 2.10072 1.95919 1.91891 1.91552 1.90468 1.90402 1.85873 2.10921 2.09439 2.07957 1.94767 1.94406 1.83856 1.92523 1.90775 1.89783 2.14912 2.11590 2.01811 2.10192 2.09656 2.08431 2.10787 2.10556 2.06943 2.08192 2.09888 2.10238 2.07585 2.10287 2.10437 1.89612 1.87224 1.88537 1.93724 1.94107 1.92941 2.08312 2.08095 2.11910 -1.42706 0.73313 2.78776 1.34809 -0.77562 -2.81461 -1.72667 2.43281 0.39382 -2.32743 0.80662 0.74843 -2.40071 3.09114 -0.06162 0.01820 -3.13455 1.09900 -1.07179 3.12556 -3.05237 1.06002 -1.02581 -1.02806 3.08433 0.99850 3.12445 -0.04749 -0.00966 3.10158 -3.11695 0.05228 0.01723 -3.09673 -0.08431 1.97020 -2.15715 3.06822 -1.16046 0.99538 -0.00477 3.13748 -3.11623 0.02602 -0.01013 -3.13717 3.10439 -0.02266 -3.13501 0.01214 0.00592 -3.13011 -3.14077 -0.00473 -0.01374 3.12230</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="125">0.00006 0.00001 -0.00001 -0.00002 -0.00007 0.00005 -0.00004 0.00007 -0.00001 0.00004 -0.00003 -0.00008 -0.00017 0.00001 -0.00005 -0.00006 0.00007 0.00001 0.00012 -0.00001 0.00000 -0.00003 -0.00005 -0.00002 0.00000 -0.00006 -0.00002 -0.00001 0.00007 -0.00006 0.00003 -0.00004 -0.00002 -0.00001 0.00007 -0.00003 -0.00006 -0.00008 0.00014 0.00015 -0.00006 -0.00009 -0.00004 0.00003 0.00000 -0.00011 -0.00001 0.00012 -0.00004 0.00005 -0.00001 -0.00006 0.00002 0.00005 -0.00007 0.00004 0.00003 -0.00004 0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00006 0.00004 0.00002 -0.00003 -0.00005 0.00008 0.00006 0.00007 -0.00001 -0.00004 -0.00002 0.00005 -0.00004 -0.00001 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="125">0.00003 -0.00011 -0.00001 -0.00004 -0.00020 -0.00004 0.00007 0.00008 -0.00008 -0.00010 -0.00012 -0.00025 -0.00034 -0.00012 -0.00018 -0.00020 0.00009 -0.00006 0.00011 -0.00010 -0.00019 -0.00012 -0.00015 -0.00012 -0.00012 -0.00022 0.00000 -0.00015 -0.00018 0.00026 -0.00018 -0.00043 0.00030 0.00026 0.00046 -0.00043 -0.00008 -0.00037 0.00044 0.00007 -0.00036 0.00006 0.00005 0.00027 -0.00008 -0.00001 -0.00036 0.00037 -0.00015 0.00023 -0.00007 -0.00024 0.00013 0.00011 -0.00027 0.00012 0.00015 -0.00018 0.00017 0.00000 0.00017 -0.00024 -0.00022 -0.00012 0.00019 0.00020 -0.00014 -0.00025 0.00040 0.00469 0.00454 0.00429 -0.00171 -0.00162 -0.00102 -0.00068 -0.00059 0.00001 0.00032 -0.00001 -0.00070 -0.00103 -0.00013 -0.00043 0.00095 0.00065 -0.00109 -0.00071 -0.00081 -0.00157 -0.00119 -0.00129 -0.00168 -0.00130 -0.00140 -0.00045 0.00012 -0.00012 0.00045 0.00038 0.00021 0.00005 -0.00012 0.00079 0.00053 0.00084 0.00108 0.00082 0.00113 0.00008 0.00034 -0.00049 -0.00023 0.00007 0.00022 0.00023 0.00039 0.00013 0.00004 -0.00014 -0.00022 -0.00020 -0.00011 -0.00036 -0.00027</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="125">0.00028 0.00008 -0.00011 0.00005 0.00008 0.00019 0.00006 -0.00007 0.00001 0.00017 0.00006 -0.00004 -0.00009 0.00009 -0.00001 -0.00004 0.00009 0.00005 0.00011 0.00001 0.00008 0.00001 0.00000 0.00001 0.00004 0.00003 -0.00042 0.00014 0.00006 -0.00016 0.00027 -0.00011 -0.00017 -0.00021 0.00034 -0.00013 0.00001 -0.00021 0.00020 0.00060 -0.00013 -0.00069 0.00000 0.00016 0.00003 -0.00009 0.00030 -0.00021 -0.00008 0.00010 -0.00003 -0.00008 -0.00011 0.00019 -0.00010 0.00009 0.00001 -0.00008 0.00008 -0.00001 -0.00007 0.00016 0.00003 -0.00017 0.00010 -0.00004 -0.00005 -0.00008 0.00014 0.00335 0.00369 0.00326 0.00088 0.00105 0.00137 0.00034 0.00050 0.00083 0.00058 0.00082 0.00113 0.00137 -0.00061 -0.00014 -0.00118 -0.00071 -0.00129 -0.00155 -0.00168 -0.00140 -0.00166 -0.00180 -0.00148 -0.00174 -0.00188 0.00022 0.00009 -0.00001 -0.00014 -0.00009 -0.00015 0.00015 0.00008 -0.00028 -0.00022 -0.00033 -0.00074 -0.00068 -0.00079 -0.00010 -0.00024 0.00003 -0.00011 -0.00017 -0.00018 -0.00011 -0.00012 0.00005 0.00007 0.00019 0.00022 0.00008 0.00006 0.00010 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="125">0.00032 -0.00003 -0.00012 0.00000 -0.00012 0.00015 0.00014 0.00001 -0.00007 0.00008 -0.00006 -0.00029 -0.00042 -0.00003 -0.00020 -0.00024 0.00018 -0.00001 0.00023 -0.00009 -0.00011 -0.00012 -0.00015 -0.00011 -0.00009 -0.00019 -0.00043 -0.00001 -0.00012 0.00010 0.00009 -0.00054 0.00013 0.00005 0.00081 -0.00056 -0.00006 -0.00057 0.00064 0.00066 -0.00048 -0.00063 0.00004 0.00043 -0.00005 -0.00011 -0.00006 0.00017 -0.00023 0.00034 -0.00010 -0.00033 0.00003 0.00031 -0.00037 0.00021 0.00016 -0.00025 0.00025 0.00000 0.00011 -0.00009 -0.00019 -0.00028 0.00028 0.00016 -0.00020 -0.00034 0.00053 0.00804 0.00823 0.00756 -0.00082 -0.00057 0.00035 -0.00034 -0.00009 0.00084 0.00091 0.00082 0.00042 0.00033 -0.00074 -0.00056 -0.00024 -0.00006 -0.00238 -0.00226 -0.00249 -0.00297 -0.00285 -0.00309 -0.00316 -0.00305 -0.00328 -0.00023 0.00021 -0.00014 0.00030 0.00029 0.00006 0.00020 -0.00003 0.00051 0.00031 0.00051 0.00034 0.00014 0.00034 -0.00002 0.00010 -0.00046 -0.00034 -0.00010 0.00004 0.00012 0.00027 0.00018 0.00012 0.00005 -0.00001 -0.00012 -0.00006 -0.00026 -0.00020</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="125">3.44223 2.72278 2.77637 1.87099 2.37770 2.80989 2.74007 2.66884 2.91864 2.08666 2.08092 2.68153 2.67932 2.09459 2.08456 2.92262 2.66542 2.06292 2.66724 2.06875 2.66046 2.06652 2.65950 2.06649 2.09238 2.08863 1.91112 2.05222 2.12817 2.10082 1.95928 1.91836 1.91565 1.90473 1.90482 1.85817 2.10915 2.09381 2.08020 1.94833 1.94358 1.83793 1.92528 1.90817 1.89778 2.14901 2.11584 2.01828 2.10169 2.09690 2.08422 2.10754 2.10558 2.06974 2.08155 2.09909 2.10254 2.07560 2.10312 2.10437 1.89623 1.87216 1.88519 1.93695 1.94135 1.92956 2.08292 2.08062 2.11964 -1.41903 0.74136 2.79532 1.34727 -0.77619 -2.81426 -1.72701 2.43272 0.39466 -2.32652 0.80743 0.74885 -2.40037 3.09040 -0.06218 0.01797 -3.13462 1.09663 -1.07405 3.12306 -3.05534 1.05717 -1.02890 -1.03122 3.08129 0.99521 3.12422 -0.04728 -0.00980 3.10189 -3.11666 0.05234 0.01743 -3.09676 -0.08380 1.97051 -2.15664 3.06856 -1.16032 0.99572 -0.00479 3.13758 -3.11669 0.02569 -0.01023 -3.13713 3.10451 -0.02239 -3.13483 0.01226 0.00598 -3.13011 -3.14089 -0.00479 -0.01400 3.12210</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">0.000167 0.000046 0.009185 0.001692</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">-9.380951e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">15 14 8 26 9 6 7 9 8 16 17 10 11 18 19 14 12 20 13 21 15 22 15 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.8214 1.4408 1.4693 0.9901 1.2583 1.4868 1.4499 1.4123 1.5445 1.1042 1.1012 1.4192 1.4181 1.1084 1.1032 1.5467 1.4104 1.0917 1.4113 1.0948 1.4079 1.0936 1.4074 1.0936 1.1073 1.1054</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">8 6 6 7 5 5 5 8 8 16 5 5 10 3 3 3 6 6 18 4 4 5 7 7 12 7 7 13 10 10 15 11 11 15 2 2 2 9 9 24 1 1 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">26 7 9 9 8 16 17 16 17 17 10 11 11 6 18 19 18 19 19 5 14 14 12 20 20 13 21 21 15 22 22 15 23 23 9 24 25 24 25 25 12 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">109.5236 117.5843 121.9418 120.3623 112.2534 109.9452 109.7514 109.1301 109.092 106.4974 120.8488 119.9995 119.1503 111.593 111.3865 105.3415 110.3078 109.3059 108.7375 123.1355 121.232 115.6294 120.431 120.1241 119.4223 120.7721 120.6397 118.5698 119.285 120.2572 120.4578 118.9375 120.4856 120.5716 108.6397 107.2716 108.024 110.9954 111.215 110.5469 119.3538 119.2297 121.4157</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-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 =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-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 =   -0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">26 26 26 7 7 7 9 9 9 6 6 9 9 6 6 7 7 5 5 5 16 16 16 17 17 17 5 5 11 11 5 5 10 10 4 4 4 5 5 5 7 7 20 20 7 7 21 21 10 10 22 22 11 11 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">8 8 8 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">6 18 19 8 16 17 8 16 17 10 11 10 11 4 14 4 14 3 18 19 3 18 19 3 18 19 12 20 12 20 13 21 13 21 2 24 25 2 24 25 15 22 15 22 15 23 15 23 1 13 1 13 1 12 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">-81.7648 42.0053 159.7269 77.2398 -44.4398 -161.2653 -98.9307 139.3897 22.5642 -133.352 46.2157 42.8819 -137.5504 177.1091 -3.5306 1.043 -179.5967 62.9682 -61.4092 179.0811 -174.8878 60.7348 -58.7748 -58.9034 176.7192 57.2096 179.018 -2.721 -0.5534 177.7077 -178.5881 2.9955 0.9869 -177.4294 -4.8306 112.8841 -123.5955 175.7959 -66.4894 57.031 -0.2734 179.7643 -178.5466 1.4911 -0.5803 -179.7469 177.8682 -1.2984 -179.623 0.6958 0.3392 -179.342 -179.9528 -0.2712 -0.787</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-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 =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.8976"
                                 y3="0.5629"
                                 z3="0.2230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-4.0523"
                                 y3="1.7152"
                                 z3="-0.0807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.6202"
                                 y3="-2.2211"
                                 z3="1.5368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.4957"
                                 y3="2.0021"
                                 z3="0.1666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.9252"
                                 y3="-0.2230"
                                 z3="-0.3728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.4848"
                                 y3="-1.5561"
                                 z3="-0.7569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.4504"
                                 y3="-0.0377"
                                 z3="-0.2317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.1081"
                                 y3="-2.6124"
                                 z3="0.2697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.8425"
                                 y3="0.8624"
                                 z3="-0.1528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.9378"
                                 y3="0.9065"
                                 z3="0.6718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.3381"
                                 y3="-0.7964"
                                 z3="-0.9946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.3130"
                                 y3="1.0922"
                                 z3="0.8125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.7135"
                                 y3="-0.6108"
                                 z3="-0.8539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.3224"
                                 y3="0.5828"
                                 z3="-0.2867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.2009"
                                 y3="0.3335"
                                 z3="0.0497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.1165"
                                 y3="-1.8188"
                                 z3="-1.7538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.5705"
                                 y3="-1.5417"
                                 z3="-0.8368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.0303"
                                 y3="-2.7679"
                                 z3="0.3642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.5597"
                                 y3="-3.5730"
                                 z3="0.0036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.3046"
                                 y3="1.4669"
                                 z3="1.3507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.0031"
                                 y3="-1.5285"
                                 z3="-1.7223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.6799"
                                 y3="1.8188"
                                 z3="1.5330">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.3939"
                                 y3="-1.2060"
                                 z3="-1.4576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.5544"
                                 y3="0.2435"
                                 z3="-1.2989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.6406"
                                 y3="-0.1491"
                                 z3="0.4595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.2029"
                                 y3="-1.3756"
                                 z3="1.7740">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 11 Cl 1 F 1 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.5639031999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11ClFNO2/c11-8-1-3-9(4-2-8)13(5-6-14)10(15)7-12/h1-4,14H,5-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,10,11,6,8,14,15,7,9,1,2,5,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,15.1/rA:26ClFOO1NCC3CC3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s4s5;s7;s7;s10;s11;s2s9;s1s12s13;s6;s6;s8;s8;s10;s11;s12;s13;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 9.028884 0.000000 7.208221 4.901620 0.000000 6.553531 2.584506 4.441663 0.000000 5.905727 3.690623 2.849912 2.359553 0.000000 6.795984 4.213159 2.391990 3.676106 1.495941 0.000000 4.510550 4.834229 3.490303 2.847232 1.395178 2.515228 0.000000 6.793610 5.245876 1.421585 4.631897 2.481026 1.520388 3.051132 0.000000 6.757209 2.369743 3.523086 1.233370 1.438031 2.518338 2.464507 3.576602 0.000000 3.999937 5.110905 4.132006 2.716153 2.416139 3.738258 1.394770 4.090238 2.900341 0.000000 4.000036 6.016624 4.145997 4.148543 2.416185 2.932986 1.394867 3.298516 3.684625 2.415988 0.000000 2.703299 6.457784 5.193518 3.968791 3.690613 4.888742 2.415845 5.071747 4.272329 1.394796 2.789776 0.000000 2.703253 7.196121 5.204754 5.058264 3.690797 4.304500 2.416029 4.457971 4.839318 2.789815 1.394980 2.416092 0.000000 8.235811 1.362909 3.752931 2.357271 2.530473 2.858803 3.823881 3.927087 1.512022 4.378677 4.911576 5.764153 6.178874 0.000000 1.720886 7.384782 5.655126 4.985574 4.184842 5.116344 2.789664 5.224386 5.075099 2.415980 2.416042 1.394939 1.394903 6.536724 0.000000 6.763847 4.889513 3.353149 4.293135 2.119041 1.094745 2.818560 2.173574 3.206105 4.186997 2.765275 5.178927 4.115578 3.575760 5.150238 0.000000 7.831030 3.657160 2.645493 3.836734 2.158999 1.088731 3.428411 2.123524 2.603370 4.536268 3.982151 5.788453 5.365401 2.319798 6.132806 1.741203 0.000000 5.949652 6.039255 2.049820 4.993931 2.796521 2.200203 2.835518 1.093052 4.090286 3.812224 2.757838 4.537885 3.696659 4.742234 4.489793 2.562527 3.065711 0.000000 7.671410 5.846813 2.044993 5.577849 3.430272 2.156816 4.073600 1.094305 4.447158 5.172032 4.135596 6.116880 5.269741 4.523501 6.158423 2.522320 2.419539 1.765583 0.000000 4.815036 4.592726 4.164232 2.220273 2.708989 4.096640 2.188394 4.450278 2.689976 1.084387 3.419222 2.112754 3.870387 4.076499 3.371313 4.738488 4.701386 4.361063 5.539935 0.000000 4.829625 6.226838 4.240652 4.719860 2.691435 2.668783 2.179415 3.098398 4.034498 3.415436 1.085239 3.874160 2.126443 5.022797 3.381916 2.139619 3.681698 2.637709 3.704950 4.347833 0.000000 2.865585 6.923675 5.900141 4.397304 4.560457 5.829092 3.395796 5.964931 4.920236 2.146828 3.876656 1.087053 3.406079 6.392700 2.162807 6.200632 6.669004 5.454273 7.027431 2.408136 4.961154 0.000000 2.866101 8.116351 5.927736 6.069441 4.560450 4.941180 3.395872 5.022901 5.779331 3.876781 2.146731 3.406380 1.087042 7.048368 2.163160 4.561465 6.006010 4.181343 5.681192 4.957289 2.426932 4.313108 0.000000 8.593864 1.974289 4.225704 3.078735 2.826301 2.795634 4.154084 4.074439 2.151089 4.950059 5.011042 6.293225 6.341484 1.092473 6.889187 3.225426 2.090104 4.924806 4.499001 4.838282 4.908162 7.026217 7.099656 0.000000 8.571099 1.984169 3.088005 3.051893 2.841053 2.847236 4.150476 3.537998 2.152024 4.703308 5.226936 6.091862 6.504827 1.092586 6.870732 3.749357 2.182852 4.461105 4.032503 4.355490 5.312904 6.706247 7.367259 1.803756 0.000000 6.586310 4.594784 0.972252 3.752109 2.452418 2.552940 2.923390 1.949764 3.021637 3.317442 3.802276 4.401826 4.777967 3.545997 5.028686 3.556580 2.951982 2.302396 2.844326 3.245234 4.136898 5.033727 5.621617 4.194491 3.028959 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9867943 0.2646664 0.2282001</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="180">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="180">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="180">0.74381 1.22405 0.97430 1.00996 1.08755 0.92218 1.78363 1.80266 1.80275 0.22821 0.22722 0.22725 0.68770 0.92357 0.92435 0.52983 0.94842 0.95230 1.13094 0.86137 1.02245 0.91505 1.31903 1.20041 1.42043 0.44142 0.36948 0.48803 1.13228 0.85955 0.94411 0.89062 1.25873 1.11911 1.09011 0.47880 0.31821 0.32774 1.13250 0.85918 0.97577 0.85365 1.30926 1.07080 1.01141 0.40534 0.22400 0.35711 1.15917 0.83102 0.81203 0.75518 0.96432 0.95931 1.16321 0.06751 0.12197 0.42533 1.17428 0.81419 0.73526 0.63267 0.94283 0.78337 0.93241 0.19500 0.06603 0.16472 1.17427 0.81404 0.76413 0.26386 0.82860 0.90718 0.88917 -0.12309 0.01713 -0.01834 1.17432 0.81427 0.74666 0.58264 0.94960 0.92509 0.75116 0.19368 0.14282 0.05638 1.17451 0.81411 0.79254 0.24067 0.90345 0.84080 0.75473 0.08396 0.08485 0.16262 1.17432 0.81403 0.75499 0.51514 0.93914 0.85507 0.85003 0.05818 0.15753 0.19356 1.17429 0.81405 0.74968 0.51419 0.92483 0.87723 0.85233 0.04054 0.22792 0.19880 1.17435 0.81402 0.75236 0.52626 0.92187 0.85578 0.85525 -0.01499 0.17609 0.15564 1.17434 0.81405 0.75133 0.51786 0.93383 0.85188 0.84950 0.06197 0.11766 0.13341 1.17428 0.81409 0.75500 0.59864 0.86639 0.76694 0.99149 0.11492 0.07007 0.15782 1.17435 0.81398 0.75190 0.62293 0.80247 0.90087 0.90392 -0.06309 0.14145 0.14351 0.51781 0.25819 0.51927 0.22690 0.52099 0.24493 0.51859 0.24753 0.51214 0.20310 0.52058 0.23412 0.51535 0.22538 0.51588 0.22835 0.51854 0.26363 0.51498 0.24824 0.49530 0.14768</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0411 -4.3606 -2.2354</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.9003</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-105.0079 -102.0734 -91.2815</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.2009 5.3539 9.9722</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.5536 -2.6191 8.1728 7.2009 5.3539 9.9722</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-109.0605 -16.1475 -7.1496 -0.4600 -31.0807 -21.0598 -28.9246 12.2779 -18.4537 -2.0399</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4462.0013 -1086.8970 -359.5650 -1.6747 -9.6367 -41.7347 35.7355 -14.1994 14.1005 -951.4938 -744.6167 -253.6439 40.8713 30.7631 -52.3719</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="5.097157"
                                 y3="0.602164"
                                 z3="0.11187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-4.105584"
                                 y3="1.603937"
                                 z3="0.00968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.242121"
                                 y3="-2.044519"
                                 z3="1.582839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.456839"
                                 y3="1.983205"
                                 z3="0.100438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.909233"
                                 y3="-0.240354"
                                 z3="-0.425403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.367528"
                                 y3="-1.625137"
                                 z3="-0.71361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.518051"
                                 y3="-0.017817"
                                 z3="-0.300616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.327285"
                                 y3="-2.527266"
                                 z3="0.539414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.818993"
                                 y3="0.815461"
                                 z3="-0.197068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.044738"
                                 y3="0.741472"
                                 z3="0.776456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.407936"
                                 y3="-0.569449"
                                 z3="-1.257017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.436222"
                                 y3="0.935135"
                                 z3="0.900742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.802213"
                                 y3="-0.388004"
                                 z3="-1.134974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.315117"
                                 y3="0.454406"
                                 z3="-0.350577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.299197"
                                 y3="0.361917"
                                 z3="-0.052631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.738562"
                                 y3="-2.073495"
                                 z3="-1.502642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.395347"
                                 y3="-1.602419"
                                 z3="-1.108223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.289455"
                                 y3="-2.611884"
                                 z3="0.919344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.691259"
                                 y3="-3.534679"
                                 z3="0.275386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.372024"
                                 y3="1.204718"
                                 z3="1.500725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.025666"
                                 y3="-1.123653"
                                 z3="-2.120313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.838763"
                                 y3="1.523987"
                                 z3="1.729728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.483975"
                                 y3="-0.812002"
                                 z3="-1.877527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.557277"
                                 y3="0.205314"
                                 z3="-1.401954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.596565"
                                 y3="-0.377986"
                                 z3="0.32004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.808076"
                                 y3="-1.314351"
                                 z3="2.091493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 11 Cl 1 F 1 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.5639031999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11ClFNO2/c11-8-1-3-9(4-2-8)13(5-6-14)10(15)7-12/h1-4,14H,5-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,10,11,6,8,14,15,7,9,1,2,5,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,15.1/rA:26ClFOO1NCC3CC3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s4s5;s7;s7;s10;s11;s2s9;s1s12s13;s6;s6;s8;s8;s10;s11;s12;s13;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 9.257669 0.000000 7.939376 4.388457 0.000000 6.697931 2.677299 4.363111 0.000000 6.088943 3.715826 3.010754 2.349594 0.000000 6.887267 4.294998 2.492884 3.700105 1.486849 0.000000 4.639260 4.909620 3.908129 2.839916 1.449908 2.511862 0.000000 7.158882 5.006635 1.469254 4.533633 2.517062 1.544514 3.226182 0.000000 6.926332 2.427537 3.395084 1.258289 1.412284 2.535183 2.483314 3.458035 0.000000 4.108915 5.278031 4.383542 2.873463 2.495285 3.693259 1.419155 4.045656 3.025588 0.000000 4.105713 6.060283 4.854228 4.070094 2.483779 3.018770 1.418061 3.813351 3.668043 2.446515 0.000000 2.795311 6.636002 5.588424 4.110336 3.785829 4.861033 2.455760 5.126672 4.396176 1.410383 2.824370 0.000000 2.793175 7.279816 5.964550 5.028757 3.781550 4.369758 2.459794 4.942951 4.866574 2.831607 1.411320 2.455359 0.000000 8.426272 1.440848 3.336771 2.448232 2.505308 2.872176 3.862469 3.692414 1.546711 4.512311 4.917026 5.905489 6.224682 0.000000 1.821384 7.508480 6.258746 5.027115 4.267619 5.115037 2.817884 5.486550 5.140276 2.431878 2.427932 1.407914 1.407424 6.621667 0.000000 6.619775 5.210323 3.432452 4.420702 2.133069 1.104172 2.692537 2.173130 3.349317 4.037139 2.632479 4.990728 3.938673 3.788955 4.933281 0.000000 7.904837 3.802017 2.731437 3.898507 2.128380 1.101203 3.413368 2.170439 2.647363 4.569467 3.943873 5.815426 5.337616 2.377085 6.115613 1.767036 0.000000 6.324375 5.758774 2.138933 4.811261 2.795823 2.191449 2.978180 1.108422 3.915681 3.611854 3.433544 4.473367 4.327155 4.491043 4.760951 2.521423 3.092706 0.000000 7.951277 5.683743 2.057537 5.525631 3.457636 2.174687 4.192988 1.103208 4.377584 5.101198 4.554762 6.116078 5.664094 4.352188 6.340008 2.490797 2.478657 1.797578 0.000000 4.961741 4.736197 4.171095 2.431375 2.727603 3.992166 2.181913 4.211825 2.799031 1.091654 3.438883 2.166465 3.922944 4.193482 3.419294 4.582608 4.727046 3.916888 5.312294 0.000000 4.953597 6.189212 5.023919 4.554902 2.719701 2.820936 2.189028 3.818462 3.943491 3.445333 1.094785 3.918552 2.160599 4.946174 3.413381 2.096716 3.599566 3.630962 4.351333 4.354362 0.000000 2.927041 7.154642 6.210571 4.617105 4.669578 5.794805 3.447485 5.931732 5.090112 2.177058 3.917956 1.093619 3.444352 6.583457 2.176972 6.015592 6.724900 5.248610 6.944516 2.497834 5.011998 0.000000 2.925735 8.185336 6.803044 6.011421 4.662159 5.054995 3.451679 5.650837 5.796038 3.925147 2.180322 3.445149 1.093599 7.082586 2.177723 4.422864 5.981891 5.029994 6.231456 5.016372 2.489851 4.345737 0.000000 8.794794 2.061431 3.962370 3.135270 2.857343 2.935876 4.227414 4.026011 2.201286 5.119715 5.027386 6.461972 6.392685 1.107287 6.989738 3.626054 2.168930 4.899356 4.503669 4.986357 4.825511 7.242628 7.130241 0.000000 8.751276 2.069648 2.491287 3.194037 2.792200 2.755435 4.176721 3.133234 2.202607 4.796165 5.250600 6.201292 6.562128 1.105358 6.945349 3.790132 2.232061 4.035646 3.687396 4.432681 5.279807 6.856979 7.426420 1.818529 0.000000 7.434661 4.257803 0.990086 3.868015 2.880304 2.856444 3.579672 2.027628 3.126297 3.754235 4.702141 4.948954 5.702892 3.370961 5.787174 3.825960 3.265893 2.315975 2.870845 3.383422 5.079938 5.457119 6.634100 4.192047 2.685799 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0218304 0.2426840 0.2181201</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= 174 174 174 174 174 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 6786 NPrTT= 34277 LenC2= 6091 LenP2D= 20410.</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= 180 RedAO= T EigKep= 6.91D-04 NBF= 180</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</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= 174 174 174 174 174 MxSgAt= 26 MxSgA2= 26.</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">-1151.50753955272</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.38141887697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.126120675753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.68060035612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.299181479155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.67084108011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.009759276009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.77119123405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100350153934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.79412103745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022929803406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.79462925733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000508219872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.79487338922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000244131895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.79489061112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017221897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.79511009289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000219481768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.79510991493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000177960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.79511039622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000481290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.79511051780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000121584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.79511057522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.79511057976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.79511058002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.79511058004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.79511058003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-1151.79511058</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">1.148353353098e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.897031310201e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.504576894004e+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=135772937.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      117962 IEndB=      117962 NGot=   939524096 MDV=   806715940</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   806715940 LenY=   806683099</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=  16290 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">1.61598249e-02 -1.71559087e+00 -8.79456156e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">17 9 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045647569 0.005922263 0.004516753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025671151 0.048229902 0.009944901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020547377 -0.009660663 0.022350248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014142054 0.032517076 0.006437286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.057646008 0.004867058 0.001161250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016963928 0.004314834 -0.011145234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000688965 -0.000577019 -0.003472213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005410464 -0.007577956 -0.008114456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010344375 -0.024409079 -0.003059031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009535591 0.007943111 0.019486898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008673306 -0.006213882 -0.007818509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001704952 0.004934650 0.004825086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004866985 -0.007061738 -0.006184587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009876722 -0.040269715 -0.011235825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026590396 -0.002553043 -0.004028847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002641449 -0.004188268 -0.007716011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005682232 0.005244919 0.002446695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011008145 -0.001043383 -0.006679533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004140746 -0.004110970 -0.000114341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005814543 0.002048469 -0.002990363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004096387 -0.003069963 -0.003173199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002900767 0.002945088 0.002922532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004575736 -0.002128687 -0.002027496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002014098 -0.008741897 -0.008431289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001489988 -0.011549914 0.003842742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006089846 0.014188807 0.008256545</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.057646008</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014648619</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">-1151.81603790750</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.81667958294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000641675436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.81666968244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009900503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.81668438057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014698128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.81668271012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001670451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.81667916880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003541312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.81668324742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004078618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.81668325233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.81668330826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.81668330884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.81668330900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.81668330901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-1151.81668331</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.147267607280e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.850911958777e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.482346065984e+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=135772937.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      117962 IEndB=      117962 NGot=   939524096 MDV=   806715940</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   806715940 LenY=   806683099</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=  16290 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="180">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180</array>
                     <array dataType="xsd:string" dictRef="x:label" size="180">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="180">-100.712152 -24.253132 -18.787793 -18.755131 -14.066751 -10.023105 -9.990472 -9.980126 -9.974889 -9.974790 -9.969852 -9.938135 -9.937479 -9.934637 -9.932023 -9.191158 -7.016951 -7.003192 -7.002809 -1.077173 -0.971612 -0.954676 -0.888272 -0.821449 -0.773839 -0.716740 -0.706865 -0.701791 -0.659833 -0.609847 -0.581885 -0.573647 -0.528882 -0.492395 -0.488136 -0.470741 -0.461184 -0.446531 -0.441834 -0.432752 -0.421082 -0.412633 -0.404565 -0.393790 -0.381746 -0.369891 -0.365167 -0.355979 -0.348419 -0.339252 -0.307920 -0.306030 -0.298092 -0.292605 -0.277749 -0.262234 -0.255613 -0.248073 -0.222264 -0.213425 -0.071531 -0.065556 -0.035841 -0.023611 0.007421 0.020589 0.058967 0.063401 0.070449 0.078363 0.090915 0.101924 0.106642 0.123452 0.131834 0.133683 0.143891 0.154816 0.166017 0.170114 0.177772 0.181221 0.195594 0.205738 0.219669 0.247976 0.253371 0.259935 0.276135 0.279805 0.281571 0.286359 0.294284 0.307440 0.314171 0.323084 0.328098 0.341314 0.350115 0.357039 0.362678 0.372044 0.378076 0.385806 0.394213 0.397083 0.415011 0.418491 0.434475 0.438434 0.453337 0.486618 0.490738 0.505144 0.519012 0.561956 0.596120 0.605161 0.609654 0.627723 0.640766 0.644806 0.667165 0.681848 0.687355 0.727773 0.743283 0.757611 0.774413 0.793068 0.821796 0.830311 0.851850 0.861908 0.894364 0.909193 0.916300 0.942484 0.945255 0.958349 0.963441 0.991774 1.011289 1.024398 1.027969 1.053459 1.059895 1.088277 1.092651 1.122740 1.150359 1.189134 1.220619 1.223596 1.312984 1.347830 1.434141 1.498237 1.605531 1.662685 1.878551 5.866244 5.897297 5.901074 8.795042 22.261043 22.400101 22.454036 22.499746 22.535992 22.548626 22.586688 22.606253 22.667954 22.748706 31.512809 41.443019 41.536675 52.960683 217.696507</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="180">137.016893 37.169069 29.119114 29.117095 22.046147 15.957636 15.957763 15.956563 15.956846 15.959868 15.957349 15.954601 15.954882 15.954720 15.954529 21.398096 20.479040 20.497554 20.497637 3.631570 2.462556 2.545797 2.090018 1.902801 2.263706 1.682973 1.685030 1.816938 1.984040 1.606200 1.628894 1.729330 1.417311 1.234746 1.618210 1.506712 1.281459 1.805825 1.357690 1.841834 1.802087 1.613345 1.243818 1.504356 1.476558 1.436975 1.990174 1.709591 1.795912 1.468311 1.785459 2.287722 2.782444 2.688789 2.385349 2.130475 1.170416 2.124338 2.323451 1.915193 1.729441 1.395691 2.047224 2.642356 1.543323 2.373606 1.564641 1.534485 1.480699 1.513336 1.487665 1.678035 1.497578 1.399973 1.525617 1.433383 1.280084 1.518787 1.522425 1.378444 1.722396 1.550300 1.685421 1.291740 1.512019 1.491323 1.885511 1.513507 1.525293 1.304003 1.383131 1.409977 1.907206 1.770326 1.846077 1.648853 1.978284 2.009004 2.143175 2.036664 1.726739 1.527017 1.787769 2.289392 1.797995 2.176965 1.716606 2.160756 1.770857 2.020566 2.194937 1.923392 2.333713 2.549635 2.760585 2.114056 3.457307 1.974629 2.799055 2.163036 2.662761 2.402672 2.522623 2.966054 2.504762 2.706984 2.690163 2.791200 2.922243 2.648977 2.649535 2.873449 2.724802 2.841590 3.078919 2.809355 2.844162 2.997424 2.973584 2.742447 3.044166 3.236256 2.980970 2.955546 3.026572 3.198157 3.041531 3.194488 2.907282 2.888928 2.804616 2.598671 2.659972 2.814115 2.932418 2.777429 3.045911 4.019716 4.753978 5.122448 6.217882 16.518860 16.514853 16.579949 34.859174 57.406673 57.408245 57.408172 57.404457 57.383890 57.407980 57.383642 57.394007 57.396523 57.382693 80.071198 105.853034 105.845385 135.441937 561.916332</array>
                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2123.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-28T12:09:44.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl F O O N C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.000243 -0.168621 -0.419265 -0.199030 -0.259041 -0.440757 0.483031 -0.336615 0.147762 -0.312001 -0.373867 -0.216618 -0.205829 -0.309627 -0.192291 0.224001 0.253833 0.234074 0.233881 0.284766 0.245302 0.259267 0.255768 0.217830 0.236785 0.357018</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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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="180">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="180">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="180">0.74383 1.22402 0.97460 1.01038 1.08861 0.92759 1.78220 1.80238 1.80293 0.22886 0.22769 0.22742 0.66234 0.91484 0.92425 0.56847 0.96875 0.96839 1.13101 0.86135 1.02414 0.92819 1.30923 1.19742 1.40107 0.45796 0.40231 0.49304 1.13236 0.85951 0.94658 0.90731 1.15003 1.16284 1.12242 0.42873 0.37372 0.35826 1.13254 0.85914 0.97746 0.86318 1.29754 1.05534 1.01824 0.41101 0.23522 0.36629 1.15920 0.83104 0.81270 0.75821 0.94656 0.95638 1.17321 0.10247 0.08976 0.43898 1.17431 0.81419 0.73407 0.64716 0.94977 0.77605 0.91457 0.19980 0.06582 0.13067 1.17438 0.81410 0.76081 0.32460 0.80469 0.86766 0.89844 -0.14183 0.08749 -0.09865 1.17443 0.81428 0.74622 0.59260 0.87547 0.91066 0.79515 0.15504 0.15727 0.08645 1.17455 0.81415 0.79138 0.25945 0.89240 0.83919 0.74716 0.08388 0.08112 0.17242 1.17439 0.81405 0.75690 0.53283 0.92679 0.81666 0.86957 0.06936 0.18280 0.18079 1.17436 0.81408 0.75141 0.53994 0.91296 0.83093 0.87806 0.06856 0.23363 0.17236 1.17438 0.81408 0.75387 0.53157 0.91032 0.82147 0.88506 -0.01570 0.20011 0.12657 1.17438 0.81410 0.75302 0.52551 0.92348 0.81514 0.87928 0.05534 0.16247 0.10174 1.17442 0.81407 0.75026 0.65051 0.82968 0.76885 0.96556 0.11351 0.08337 0.16286 1.17450 0.81400 0.75037 0.65369 0.75673 0.86101 0.91626 -0.04407 0.16906 0.06912 0.51326 0.26327 0.51567 0.24468 0.51266 0.27052 0.51417 0.25286 0.51076 0.21082 0.51525 0.24868 0.51066 0.22964 0.51117 0.23116 0.51068 0.26957 0.50576 0.23564 0.48649 0.15538</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl F O O N C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.047572 -0.205723 -0.441760 -0.215980 -0.268502 -0.406419 0.508332 -0.307557 0.144301 -0.324135 -0.376286 -0.201738 -0.204450 -0.313094 -0.120676 0.223470 0.239656 0.216819 0.232977 0.278427 0.236067 0.259704 0.257672 0.219751 0.258594 0.358124</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.73412937e-01 -2.06639006e+00 -6.27607139e-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">0.9491 -5.2522 -1.5952</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.5706</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-112.5775 -102.4279 -86.7582</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.3097 5.2807 7.8328</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.9897 -1.8400 13.8297 7.3097 5.2807 7.8328</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-100.6183 -23.6954 5.9974 -5.3977 -27.1078 -25.3716 -28.7254 5.7511 -9.2040 -1.2490</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4951.5048 -985.5369 -407.4415 -88.6436 87.8863 -114.6159 34.1325 39.0108 29.4098 -1017.2881 -796.8540 -242.8188 57.9799 56.1173 -72.9915</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">-1151.8166833</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.854E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.552E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-8.9140202,-1.3680128,10.282033,5.4345769,3.9260888,5.8235204</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H11Cl1F1N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3734129 -2.0663901 -0.6276071</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="5.09715743"
                        y3="0.60216398"
                        z3="0.11187003">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000064196 0.000003557 0.000001791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000014780 0.000005154 -0.000004411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000062343 -0.000105797 0.000133110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000021172 -0.000075060 -0.000025329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000143780 0.000015932 -0.000030427</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000114353 -0.000054408 0.000205216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000276128 0.000005962 -0.000026219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000016612 0.000064310 -0.000138170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000140539 0.000057611 -0.000060458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000214378 -0.000035004 -0.000098820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000297262 -0.000004379 0.000019475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000127491 0.000076250 0.000087720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000205782 0.000001532 0.000022627</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000038818 -0.000049030 0.000080022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000203316 -0.000053343 -0.000054744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000034734 0.000005304 -0.000028412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000069409 -0.000016657 -0.000103834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001303 -0.000026226 0.000021389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000027392 0.000045132 0.000073857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000017694 0.000004371 0.000028334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000009234 -0.000002355 0.000018700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000007221 -0.000001915 -0.000032899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000005469 0.000010880 0.000023782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000026802 0.000029810 -0.000016905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000006600 0.000057113 -0.000032984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000029889 0.000041255 -0.000062410</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="-4.10558415"
                        y3="1.60393651"
                        z3="0.00967985"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.24212074"
                        y3="-2.044519"
                        z3="1.58283939"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.45683925"
                        y3="1.98320475"
                        z3="0.10043837"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.90923301"
                        y3="-0.24035387"
                        z3="-0.4254026"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.3675282"
                        y3="-1.62513667"
                        z3="-0.71360967"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.51805093"
                        y3="-0.01781665"
                        z3="-0.30061583"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.32728508"
                        y3="-2.52726559"
                        z3="0.53941362"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.81899314"
                        y3="0.81546096"
                        z3="-0.19706822"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.04473843"
                        y3="0.74147196"
                        z3="0.77645565"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.40793632"
                        y3="-0.56944855"
                        z3="-1.25701676"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.43622213"
                        y3="0.93513502"
                        z3="0.90074184"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.80221275"
                        y3="-0.38800433"
                        z3="-1.13497413"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.31511744"
                        y3="0.45440555"
                        z3="-0.35057657"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.29919691"
                        y3="0.36191734"
                        z3="-0.05263056"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.73856192"
                        y3="-2.07349538"
                        z3="-1.50264204"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.39534721"
                        y3="-1.60241921"
                        z3="-1.10822324"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.28945507"
                        y3="-2.61188443"
                        z3="0.91934374"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.69125908"
                        y3="-3.5346786"
                        z3="0.27538557"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.37202358"
                        y3="1.20471772"
                        z3="1.50072478"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.02566588"
                        y3="-1.12365293"
                        z3="-2.12031286"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.83876251"
                        y3="1.52398729"
                        z3="1.72972752"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.48397529"
                        y3="-0.81200248"
                        z3="-1.87752695"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.55727715"
                        y3="0.20531364"
                        z3="-1.4019545"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.59656461"
                        y3="-0.37798638"
                        z3="0.32004034"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.80807609"
                        y3="-1.31435064"
                        z3="2.09149322"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.5639031999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H11ClFNO2/c11-8-1-3-9(4-2-8)13(5-6-14)10(15)7-12/h1-4,14H,5-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,10,11,6,8,14,15,7,9,1,2,5,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,15.1/rA:26ClFOO1NCC3CC3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s4s5;s7;s7;s10;s11;s2s9;s1s12s13;s6;s6;s8;s8;s10;s11;s12;s13;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000024789</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Apr-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">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H11ClFNO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="5.09716"
                        y3="0.60216"
                        z3="0.11187"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-4.10558"
                        y3="1.60394"
                        z3="0.00968"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.24212"
                        y3="-2.04452"
                        z3="1.58284"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.45684"
                        y3="1.98321"
                        z3="0.10044"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.90923"
                        y3="-0.24035"
                        z3="-0.4254"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.36753"
                        y3="-1.62514"
                        z3="-0.71361"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.51805"
                        y3="-0.01782"
                        z3="-0.30062"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.32729"
                        y3="-2.52727"
                        z3="0.53941"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.81899"
                        y3="0.81546"
                        z3="-0.19707"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.04474"
                        y3="0.74147"
                        z3="0.77646"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.40794"
                        y3="-0.56945"
                        z3="-1.25702"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.43622"
                        y3="0.93514"
                        z3="0.90074"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.80221"
                        y3="-0.3880"
                        z3="-1.13497"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.31512"
                        y3="0.45441"
                        z3="-0.35058"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.2992"
                        y3="0.36192"
                        z3="-0.05263"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.73856"
                        y3="-2.07349"
                        z3="-1.50264"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.39535"
                        y3="-1.60242"
                        z3="-1.10822"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.28946"
                        y3="-2.61188"
                        z3="0.91934"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.69126"
                        y3="-3.53468"
                        z3="0.27539"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.37202"
                        y3="1.20472"
                        z3="1.50073"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.02567"
                        y3="-1.12365"
                        z3="-2.12031"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.83876"
                        y3="1.52399"
                        z3="1.72973"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.48398"
                        y3="-0.8120"
                        z3="-1.87753"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.55728"
                        y3="0.20531"
                        z3="-1.40195"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.59657"
                        y3="-0.37799"
                        z3="0.32004"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.80808"
                        y3="-1.31435"
                        z3="2.09149"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
               </bondArray>
               <formula concise="C 10 H 11 Cl 1 F 1 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.5639031999999</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/C10H11ClFNO2/c11-8-1-3-9(4-2-8)13(5-6-14)10(15)7-12/h1-4,14H,5-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,10,11,6,8,14,15,7,9,1,2,5,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,15.1/rA:26ClFOO1NCC3CC3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s4s5;s7;s7;s10;s11;s2s9;s1s12s13;s6;s6;s8;s8;s10;s11;s12;s13;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5312.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=000024789-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">000024789</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">35 19 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">34.9688527 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">3 1 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000269 0.000079 0.031541 0.012055</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.706578e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1069.4815932531</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">180</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">416</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">180</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="5.097157"
                                 y3="0.602164"
                                 z3="0.11187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-4.105584"
                                 y3="1.603937"
                                 z3="0.00968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.242121"
                                 y3="-2.044519"
                                 z3="1.582839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.456839"
                                 y3="1.983205"
                                 z3="0.100438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.909233"
                                 y3="-0.240354"
                                 z3="-0.425403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.367528"
                                 y3="-1.625137"
                                 z3="-0.71361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.518051"
                                 y3="-0.017817"
                                 z3="-0.300616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.327285"
                                 y3="-2.527266"
                                 z3="0.539414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.818993"
                                 y3="0.815461"
                                 z3="-0.197068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.044738"
                                 y3="0.741472"
                                 z3="0.776456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.407936"
                                 y3="-0.569449"
                                 z3="-1.257017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.436222"
                                 y3="0.935135"
                                 z3="0.900742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.802213"
                                 y3="-0.388004"
                                 z3="-1.134974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.315117"
                                 y3="0.454406"
                                 z3="-0.350577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.299197"
                                 y3="0.361917"
                                 z3="-0.052631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.738562"
                                 y3="-2.073495"
                                 z3="-1.502642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.395347"
                                 y3="-1.602419"
                                 z3="-1.108223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.289455"
                                 y3="-2.611884"
                                 z3="0.919344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.691259"
                                 y3="-3.534679"
                                 z3="0.275386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.372024"
                                 y3="1.204718"
                                 z3="1.500725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.025666"
                                 y3="-1.123653"
                                 z3="-2.120313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.838763"
                                 y3="1.523987"
                                 z3="1.729728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.483975"
                                 y3="-0.812002"
                                 z3="-1.877527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.557277"
                                 y3="0.205314"
                                 z3="-1.401954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.596565"
                                 y3="-0.377986"
                                 z3="0.32004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.808076"
                                 y3="-1.314351"
                                 z3="2.091493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 11 Cl 1 F 1 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.5639031999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11ClFNO2/c11-8-1-3-9(4-2-8)13(5-6-14)10(15)7-12/h1-4,14H,5-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,10,11,6,8,14,15,7,9,1,2,5,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,15.1/rA:26ClFOO1NCC3CC3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s4s5;s7;s7;s10;s11;s2s9;s1s12s13;s6;s6;s8;s8;s10;s11;s12;s13;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 9.257669 0.000000 7.939375 4.388457 0.000000 6.697930 2.677299 4.363111 0.000000 6.088942 3.715826 3.010754 2.349595 0.000000 6.887266 4.294999 2.492884 3.700106 1.486850 0.000000 4.639260 4.909620 3.908129 2.839916 1.449908 2.511862 0.000000 7.158881 5.006636 1.469253 4.533634 2.517063 1.544515 3.226182 0.000000 6.926332 2.427537 3.395083 1.258289 1.412284 2.535183 2.483314 3.458035 0.000000 4.108915 5.278031 4.383542 2.873463 2.495286 3.693259 1.419156 4.045656 3.025587 0.000000 4.105713 6.060283 4.854228 4.070094 2.483779 3.018769 1.418061 3.813351 3.668043 2.446516 0.000000 2.795311 6.636001 5.588424 4.110336 3.785829 4.861033 2.455760 5.126672 4.396176 1.410383 2.824371 0.000000 2.793174 7.279816 5.964550 5.028757 3.781550 4.369758 2.459794 4.942952 4.866574 2.831607 1.411320 2.455359 0.000000 8.426271 1.440849 3.336771 2.448232 2.505308 2.872176 3.862469 3.692415 1.546710 4.512310 4.917026 5.905489 6.224681 0.000000 1.821384 7.508480 6.258746 5.027115 4.267619 5.115037 2.817884 5.486550 5.140276 2.431878 2.427933 1.407915 1.407424 6.621667 0.000000 6.619775 5.210323 3.432451 4.420702 2.133068 1.104171 2.692537 2.173130 3.349317 4.037138 2.632478 4.990728 3.938673 3.788954 4.933281 0.000000 7.904836 3.802017 2.731436 3.898507 2.128379 1.101203 3.413368 2.170439 2.647363 4.569467 3.943872 5.815426 5.337616 2.377085 6.115613 1.767036 0.000000 6.324374 5.758774 2.138933 4.811261 2.795823 2.191449 2.978179 1.108421 3.915681 3.611853 3.433544 4.473366 4.327156 4.491043 4.760951 2.521423 3.092706 0.000000 7.951277 5.683743 2.057537 5.525631 3.457636 2.174687 4.192988 1.103208 4.377585 5.101198 4.554762 6.116078 5.664095 4.352188 6.340008 2.490798 2.478657 1.797578 0.000000 4.961741 4.736197 4.171096 2.431375 2.727604 3.992167 2.181913 4.211826 2.799032 1.091653 3.438884 2.166464 3.922944 4.193483 3.419294 4.582608 4.727047 3.916888 5.312295 0.000000 4.953597 6.189212 5.023919 4.554902 2.719701 2.820935 2.189028 3.818462 3.943491 3.445334 1.094784 3.918552 2.160600 4.946174 3.413381 2.096716 3.599566 3.630963 4.351333 4.354363 0.000000 2.927040 7.154643 6.210571 4.617106 4.669578 5.794805 3.447486 5.931733 5.090112 2.177058 3.917957 1.093620 3.444352 6.583457 2.176973 6.015592 6.724901 5.248609 6.944517 2.497834 5.011999 0.000000 2.925734 8.185336 6.803044 6.011420 4.662159 5.054995 3.451678 5.650837 5.796037 3.925148 2.180322 3.445149 1.093599 7.082586 2.177722 4.422864 5.981891 5.029994 6.231457 5.016372 2.489850 4.345737 0.000000 8.794793 2.061431 3.962370 3.135270 2.857343 2.935876 4.227414 4.026011 2.201286 5.119715 5.027385 6.461972 6.392685 1.107286 6.989738 3.626053 2.168930 4.899356 4.503670 4.986357 4.825511 7.242628 7.130241 0.000000 8.751276 2.069648 2.491287 3.194037 2.792200 2.755435 4.176721 3.133235 2.202607 4.796165 5.250600 6.201292 6.562128 1.105358 6.945349 3.790132 2.232061 4.035646 3.687397 4.432682 5.279807 6.856980 7.426420 1.818528 0.000000 7.434661 4.257804 0.990085 3.868015 2.880304 2.856444 3.579672 2.027627 3.126296 3.754235 4.702141 4.948953 5.702892 3.370961 5.787174 3.825960 3.265892 2.315974 2.870844 3.383423 5.079938 5.457119 6.634100 4.192047 2.685799 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H11ClFNO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-4.876832"
                                 y3="-0.26081"
                                 z3="0.223753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="4.232541"
                                 y3="-1.886358"
                                 z3="-0.061445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.65621"
                                 y3="1.905498"
                                 z3="1.486315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.567032"
                                 y3="-2.083453"
                                 z3="0.093943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.158764"
                                 y3="0.163204"
                                 z3="-0.45963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.702705"
                                 y3="1.508771"
                                 z3="-0.782585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.277034"
                                 y3="0.040122"
                                 z3="-0.299721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.752269"
                                 y3="2.432012"
                                 z3="0.454628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.000217"
                                 y3="-0.948024"
                                 z3="-0.232311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.828834"
                                 y3="-0.663877"
                                 z3="0.802052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.149436"
                                 y3="0.63509"
                                 z3="-1.246201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.226986"
                                 y3="-0.760593"
                                 z3="0.960159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.549601"
                                 y3="0.550714"
                                 z3="-1.090493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.513366"
                                 y3="-0.691906"
                                 z3="-0.42492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.071021"
                                 y3="-0.145869"
                                 z3="0.015731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.087439"
                                 y3="1.985758"
                                 z3="-1.565608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.717296"
                                 y3="1.409874"
                                 z3="-1.199084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.731532"
                                 y3="2.593097"
                                 z3="0.855558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.177221"
                                 y3="3.407928"
                                 z3="0.164675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.172427"
                                 y3="-1.159749"
                                 z3="1.51965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.750606"
                                 y3="1.147817"
                                 z3="-2.127448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.649164"
                                 y3="-1.307072"
                                 z3="1.808175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.218103"
                                 y3="1.007748"
                                 z3="-1.825466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.747527"
                                 y3="-0.477126"
                                 z3="-1.485637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.865697"
                                 y3="0.13037"
                                 z3="0.224342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.185702"
                                 y3="1.214924"
                                 z3="2.017351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 11 Cl 1 F 1 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.5639031999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11ClFNO2/c11-8-1-3-9(4-2-8)13(5-6-14)10(15)7-12/h1-4,14H,5-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,10,11,6,8,14,15,7,9,1,2,5,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,15.1/rA:26ClFOO1NCC3CC3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s4s5;s7;s7;s10;s11;s2s9;s1s12s13;s6;s6;s8;s8;s10;s11;s12;s13;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0218302 0.2426841 0.2181201</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= 6786 NPrTT= 34277 LenC2= 6091 LenP2D= 20410.</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= 180 RedAO= T EigKep= 6.91D-04 NBF= 180</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</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= 174 174 174 174 174 MxSgAt= 26 MxSgA2= 26.</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">-1151.54532168975</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.36716956594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.178152123808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.70013878360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.332969217661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.75403135637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053892572771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.81356414866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059532792284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.81612444810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002560299441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.81657323851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000448790413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.81667316417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099925664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.81668591130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012747130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.81668545589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000455415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.81668459299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000862898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.81668568995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001096961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.81668576791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.81668582671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.81668583063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.81668583079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.81668583080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.81668583081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1151.81668583</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">1.147267597587e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.850911957508e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.482346080837e+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=135773233.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      118258 IEndB=      118258 NGot=   939524096 MDV=   806715644</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   806715644 LenY=   806682803</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=  16290 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 939523652 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=135662805.</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= 16290 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 8.89D-15 1.23D-09 XBig12= 3.32D+02 1.13D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 8.89D-15 1.23D-09 XBig12= 8.70D+01 1.75D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 8.89D-15 1.23D-09 XBig12= 5.59D-01 1.35D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 8.89D-15 1.23D-09 XBig12= 8.61D-04 5.08D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 4 Test12= 8.89D-15 1.23D-09 XBig12= 1.26D-07 3.42D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 8.89D-15 1.23D-09 XBig12= 8.85D-12 3.17D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.89D-15 1.23D-09 XBig12= 1.80D-15 8.75D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 384 with 81 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 131.66 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">192.426 -1.439 105.282 -4.476 -20.923 97.272</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">320.347 -7.564 200.380 -5.599 -66.285 186.304</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">PT1313S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-28T12:15:21.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-100.71215 -24.25314 -18.78780 -18.75514 -14.06675 -10.02311 -9.99048 -9.98012 -9.97489 -9.97479 -9.96985 -9.93813 -9.93747 -9.93463 -9.93202 -9.19116 -7.01695 -7.00319 -7.00281 -1.07718 -0.97161 -0.95468 -0.88827 -0.82145 -0.77384 -0.71674 -0.70686 -0.70179 -0.65983 -0.60985 -0.58188 -0.57365 -0.52888 -0.49239 -0.48814 -0.47074 -0.46119 -0.44653 -0.44183 -0.43275 -0.42108 -0.41263 -0.40456 -0.39379 -0.38175 -0.36989 -0.36517 -0.35598 -0.34842 -0.33925 -0.30792 -0.30603 -0.29810 -0.29261 -0.27775 -0.26223 -0.25561 -0.24807 -0.22227 -0.21343</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="120">-0.07153 -0.06556 -0.03584 -0.02361 0.00742 0.02058 0.05897 0.06340 0.07045 0.07836 0.09092 0.10192 0.10664 0.12345 0.13184 0.13369 0.14389 0.15482 0.16602 0.17011 0.17777 0.18121 0.19559 0.20573 0.21967 0.24800 0.25338 0.25993 0.27613 0.27980 0.28159 0.28637 0.29426 0.30743 0.31417 0.32309 0.32811 0.34132 0.35010 0.35704 0.36268 0.37205 0.37808 0.38581 0.39422 0.39708 0.41501 0.41849 0.43448 0.43843 0.45333 0.48661 0.49074 0.50514 0.51901 0.56193 0.59613 0.60520 0.60967 0.62770 0.64077 0.64479 0.66717 0.68184 0.68736 0.72778 0.74329 0.75760 0.77441 0.79307 0.82180 0.83031 0.85184 0.86191 0.89436 0.90918 0.91629 0.94247 0.94526 0.95835 0.96345 0.99176 1.01131 1.02440 1.02798 1.05347 1.05989 1.08828 1.09266 1.12274 1.15036 1.18914 1.22061 1.22359 1.31300 1.34784 1.43416 1.49822 1.60552 1.66266 1.87858 5.86624 5.89730 5.90107 8.79504 22.26105 22.40009 22.45404 22.49975 22.53599 22.54863 22.58669 22.60625 22.66796 22.74871 31.51281 41.44301 41.53667 52.96068 217.69651</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl F O O N C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.047583 -0.205723 -0.441761 -0.215940 -0.268400 -0.406441 0.508359 -0.307530 0.144155 -0.324221 -0.376230 -0.201724 -0.204467 -0.313107 -0.120652 0.223473 0.239657 0.216816 0.232975 0.278431 0.236056 0.259683 0.257675 0.219766 0.258607 0.358127</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 F O O N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.047583 -0.205723 -0.083634 -0.215940 -0.268400 0.056689 0.508359 0.142261 0.144155 -0.045790 -0.140173 0.057959 0.053207 0.165266 -0.120652</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">-2.47402827e-01 2.07635457e+00 -6.56209045e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
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               <property>
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