<?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-KIMIK2132</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000036639</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-1.5394"
                        y3="-1.2917"
                        z3="-2.2669"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.3363"
                        y3="1.3316"
                        z3="-0.2851"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.9424"
                        y3="-2.2535"
                        z3="1.8318"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.7832"
                        y3="-2.0179"
                        z3="-0.7730"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.3146"
                        y3="-1.0871"
                        z3="1.3853"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.6057"
                        y3="0.1443"
                        z3="-0.5817"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.8208"
                        y3="0.2745"
                        z3="-0.1555"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.2897"
                        y3="-1.0608"
                        z3="0.0843"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.8546"
                        y3="-0.3423"
                        z3="-0.8604"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.1069"
                        y3="1.0357"
                        z3="0.9779"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.6935"
                        y3="1.2182"
                        z3="-0.6863"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.1742"
                        y3="-0.1981"
                        z3="-0.4315"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.4264"
                        y3="1.1799"
                        z3="1.4066"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.4600"
                        y3="0.5632"
                        z3="0.7019"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.4169"
                        y3="2.5040"
                        z3="-0.3474"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.6574"
                        y3="0.0370"
                        z3="-1.6710"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.3221"
                        y3="1.5194"
                        z3="1.5533"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.2069"
                        y3="0.4075"
                        z3="-0.1606"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.7515"
                        y3="1.0393"
                        z3="-1.7659"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.9912"
                        y3="-0.6725"
                        z3="-0.9693"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.6490"
                        y3="1.7704"
                        z3="2.2905"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.4872"
                        y3="0.6751"
                        z3="1.0362"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.4671"
                        y3="2.4539"
                        z3="-0.6482"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.9462"
                        y3="3.3551"
                        z3="-0.8505"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.3665"
                        y3="2.7029"
                        z3="0.7284"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.7132"
                        y3="-1.9274"
                        z3="-1.7809"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.2380"
                        y3="-2.8510"
                        z3="-0.4154"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.8922"
                        y3="-2.1449"
                        z3="2.7965"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
               </bondArray>
               <formula concise="C 10 H 13 Cl 1 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">215.5721999999999</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/C10H13ClN2O2/c1-2-15-9(10(12)13-14)7-5-3-4-6-8(7)11/h3-6,9,14H,2,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,13,14,10,12,7,9,6,8,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,13.2/rA:28ClOONN2CC3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;;s3;s2;s6;s4s5s6;s1s7;s7;s2;s9;s10;s12s13;s11;s6;s10;s11;s11;s12;s13;s14;s15;s15;s15;s4;s4;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-23063.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=000036639.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000036639</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">34.9688527 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 2 3 3 4 4 4 5 6 6 6 7 7 9 10 10 11 11 11 12 12 13 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">9 6 11 5 28 8 26 27 8 7 8 16 9 10 12 13 17 15 18 19 14 20 14 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.726 1.4253 1.4198 1.3978 0.9721 1.3764 1.0144 1.0143 1.3015 1.4945 1.5374 1.0958 1.395 1.3949 1.395 1.3949 1.0867 1.5138 1.0942 1.0959 1.3949 1.0871 1.3947 1.0861 1.086 1.0936 1.095 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">6 5 8 8 26 3 2 2 2 7 7 8 6 6 9 4 4 5 1 1 7 7 7 13 2 2 2 15 15 18 9 9 14 10 10 14 12 12 13 11 11 11 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">11 28 26 27 27 8 7 8 16 8 16 16 9 10 10 5 6 6 7 12 12 13 17 17 15 18 19 18 19 19 14 20 20 14 21 21 13 22 22 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">111.3869 101.5707 122.1469 120.818 117.0351 110.1665 110.9382 109.558 105.3225 111.6792 109.6976 109.4437 121.6502 118.3605 119.9893 126.9913 115.7693 117.2178 121.3086 118.6953 119.9962 120.0095 121.6666 118.3207 109.0086 111.8357 109.9998 107.3112 109.5077 109.1196 120.0017 120.9108 119.0875 120.0026 120.0151 119.9822 120.0007 120.0087 119.9905 111.0041 110.6051 110.6212 108.7865 108.8265 106.8803</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">11 11 11 6 6 6 28 26 26 27 27 3 3 2 2 8 8 16 16 2 2 7 7 16 16 6 6 10 10 6 6 9 9 1 1 7 7 7 7 17 17 2 2 2 18 18 18 19 19 19 9 9 20 20 10 10 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">2 2 2 2 2 2 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">6 6 6 11 11 11 5 8 8 8 8 8 8 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="58">7 8 16 15 18 19 8 5 6 5 6 4 6 9 10 9 10 9 10 4 5 4 5 4 5 1 12 1 12 13 17 13 17 14 20 14 20 14 21 14 21 23 24 25 23 24 25 23 24 25 13 22 13 22 12 22 12 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="58">-179.9998 56.2429 -61.3781 179.9991 -61.5056 59.9166 -179.9935 179.1717 0.9203 -0.9201 -179.1715 0.5267 178.7559 146.8725 -33.1285 -90.5923 89.4067 30.9279 -149.0731 -116.5678 65.0027 120.1109 -58.3186 -1.5561 -179.9856 0.0012 179.9791 -179.9978 -0.0199 -179.984 -0.6449 0.015 179.3541 -179.9991 0.0016 0.0224 -179.9768 -0.0125 179.8414 -179.3736 0.4803 -179.7068 -58.85 59.3749 58.9987 179.8555 -61.9196 -59.3212 61.5356 179.7605 -0.02 -179.9675 179.9793 0.0317 0.015 179.9626 -179.8389 0.1086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">141</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 7260 NPrTT= 36399 LenC2= 6678 LenP2D= 22020.</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= 184 RedAO= T EigKep= 7.11D-04 NBF= 184</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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 12 out of a maximum of 141</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="78">0.00229 0.00573 0.00747 0.01115 0.01346 0.01440 0.01630 0.01810 0.01920 0.02030 0.02154 0.02156 0.02157 0.02157 0.02158 0.02159 0.02169 0.02622 0.03785 0.05568 0.05612 0.05744 0.05813 0.06243 0.07145 0.08641 0.11086 0.13568 0.14104 0.15867 0.15994 0.16000 0.16001 0.16003 0.16016 0.16065 0.16179 0.16699 0.18971 0.19790 0.21210 0.22005 0.22514 0.22868 0.24593 0.24984 0.25465 0.26473 0.28076 0.30259 0.31073 0.32932 0.33569 0.34062 0.34173 0.34228 0.34372 0.34498 0.34945 0.35154 0.35199 0.35275 0.35360 0.36594 0.41206 0.42292 0.42961 0.44922 0.45300 0.46367 0.46437 0.46779 0.47456 0.47791 0.50051 0.51148 0.53058 0.73004</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.45499042D-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">0.00151191 0.00000110 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000114 0.00000091 0.00000091</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="131">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="131">3.49461 2.75054 2.79346 2.83638 1.86818 2.60610 1.92401 1.92525 2.50868 2.88763 2.91541 2.10376 2.66513 2.68182 2.66041 2.66363 2.06696 2.88669 2.09195 2.10302 2.66946 2.06650 2.67335 2.06928 2.06951 2.08898 2.08566 2.08538 1.99040 1.77313 2.11788 2.04797 2.10615 1.86721 1.86019 1.98471 1.92149 1.92504 1.91094 1.86139 2.15915 2.07980 2.04413 2.17687 2.03939 2.06689 2.09691 2.03782 2.14845 2.11414 2.04973 2.11924 1.86313 1.90805 1.90644 1.94342 1.94063 1.90148 2.06960 2.10006 2.11352 2.09745 2.09098 2.09475 2.09259 2.08498 2.10562 1.92382 1.93440 1.92378 1.89603 1.89278 1.89209 -3.00325 1.15511 -0.93229 3.06481 -1.11424 0.96490 -3.13302 3.04005 -0.09158 0.05764 -3.07398 -0.01472 3.11676 2.49450 -0.66317 -1.62646 1.49905 0.41664 -2.74103 -2.75031 0.40060 1.44448 -1.68780 -0.62912 2.52179 -0.01359 3.13211 -3.13942 0.00629 -3.13285 0.02227 -0.00628 -3.13435 -3.14100 -0.00046 -0.00339 3.13715 0.00355 -3.13823 3.13108 -0.01070 3.14132 -1.04220 1.05252 1.05997 -3.12354 -1.02883 -1.06404 1.03563 3.13035 0.00031 -3.14132 -3.14021 0.00134 -0.00044 3.14119 3.14134 -0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="131">0.00000 0.00005 0.00005 0.00006 -0.00001 0.00002 0.00004 0.00001 -0.00005 0.00001 0.00009 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00010 -0.00002 0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00002 0.00004 -0.00001 -0.00002 -0.00006 0.00008 -0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00004 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="131">-0.00011 -0.00005 -0.00010 -0.00013 0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00007 0.00007 0.00002 0.00006 0.00001 0.00003 0.00004 0.00002 0.00004 0.00004 0.00005 0.00002 0.00003 0.00005 0.00002 0.00001 0.00001 0.00003 0.00003 0.00001 0.00003 0.00003 0.00000 -0.00003 0.00010 -0.00007 0.00005 0.00006 -0.00004 0.00002 -0.00002 -0.00001 -0.00004 0.00005 -0.00001 -0.00002 0.00003 0.00002 0.00005 -0.00007 0.00000 -0.00002 0.00003 -0.00006 0.00001 0.00010 0.00002 -0.00002 -0.00004 0.00005 -0.00005 0.00000 -0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00009 0.00004 0.00001 0.00002 0.00001 0.00001 0.00044 0.00050 0.00045 -0.00028 -0.00029 -0.00028 -0.00007 -0.00023 0.00005 -0.00009 0.00019 0.00009 -0.00019 -0.00049 -0.00043 -0.00049 -0.00043 -0.00053 -0.00047 -0.00116 -0.00090 -0.00108 -0.00082 -0.00107 -0.00081 -0.00028 0.00000 -0.00034 -0.00005 0.00001 0.00002 0.00006 0.00008 0.00028 0.00019 0.00001 -0.00009 -0.00003 0.00000 -0.00004 -0.00001 -0.00010 -0.00011 -0.00006 -0.00008 -0.00009 -0.00005 -0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00012 0.00006 -0.00002 0.00005 -0.00005 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="131">0.00029 0.00003 0.00030 0.00039 -0.00003 -0.00002 0.00008 0.00001 -0.00001 -0.00003 0.00010 -0.00004 -0.00017 0.00002 -0.00006 -0.00006 -0.00003 -0.00011 -0.00014 -0.00010 -0.00002 -0.00006 -0.00006 -0.00003 -0.00002 -0.00004 -0.00003 -0.00004 0.00014 -0.00012 0.00008 0.00002 0.00009 -0.00019 0.00001 0.00003 -0.00020 0.00002 -0.00009 0.00022 0.00015 0.00001 -0.00015 -0.00015 0.00020 -0.00006 -0.00010 -0.00013 0.00023 0.00002 0.00009 -0.00011 -0.00006 -0.00004 -0.00023 -0.00001 0.00006 0.00027 -0.00013 0.00012 0.00001 0.00005 0.00002 -0.00007 -0.00002 0.00007 -0.00005 0.00010 0.00000 0.00002 -0.00006 -0.00002 -0.00005 0.00069 0.00064 0.00048 0.00099 0.00092 0.00108 0.00114 0.00064 0.00133 -0.00075 -0.00007 -0.00036 -0.00105 -0.00085 -0.00067 -0.00079 -0.00061 -0.00056 -0.00038 -0.00022 0.00042 -0.00027 0.00037 -0.00030 0.00034 -0.00013 0.00013 -0.00030 -0.00005 0.00003 -0.00012 0.00020 0.00005 0.00017 0.00016 -0.00008 -0.00009 -0.00022 -0.00014 -0.00006 0.00001 0.00044 0.00043 0.00038 0.00053 0.00052 0.00048 0.00016 0.00015 0.00011 0.00006 0.00000 0.00007 0.00000 0.00008 0.00015 0.00000 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="131">0.00019 -0.00002 0.00020 0.00027 -0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00004 0.00017 -0.00002 -0.00011 0.00003 -0.00003 -0.00003 -0.00002 -0.00008 -0.00010 -0.00005 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00015 -0.00010 0.00010 0.00002 0.00006 -0.00009 -0.00006 0.00009 -0.00015 -0.00002 -0.00007 0.00020 0.00014 -0.00003 -0.00010 -0.00015 0.00017 -0.00003 -0.00008 -0.00008 0.00015 0.00002 0.00007 -0.00008 -0.00012 -0.00003 -0.00013 0.00001 0.00004 0.00022 -0.00008 0.00007 0.00000 0.00003 0.00001 -0.00003 -0.00002 0.00005 -0.00003 0.00001 0.00004 0.00003 -0.00004 -0.00001 -0.00004 0.00113 0.00114 0.00093 0.00071 0.00063 0.00081 0.00107 0.00041 0.00138 -0.00085 0.00012 -0.00026 -0.00124 -0.00133 -0.00110 -0.00127 -0.00104 -0.00108 -0.00085 -0.00138 -0.00048 -0.00136 -0.00045 -0.00138 -0.00047 -0.00041 0.00013 -0.00064 -0.00010 0.00004 -0.00010 0.00026 0.00013 0.00045 0.00034 -0.00007 -0.00018 -0.00025 -0.00014 -0.00011 0.00000 0.00034 0.00032 0.00032 0.00045 0.00043 0.00043 0.00013 0.00012 0.00012 0.00009 -0.00004 0.00020 0.00006 0.00006 0.00020 -0.00005 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="131">3.49479 2.75052 2.79365 2.83665 1.86817 2.60607 1.92405 1.92525 2.50867 2.88767 2.91558 2.10374 2.66502 2.68185 2.66038 2.66361 2.06695 2.88661 2.09185 2.10297 2.66946 2.06647 2.67333 2.06927 2.06950 2.08895 2.08566 2.08537 1.99054 1.77304 2.11798 2.04799 2.10621 1.86712 1.86013 1.98479 1.92134 1.92502 1.91086 1.86160 2.15928 2.07977 2.04403 2.17672 2.03956 2.06686 2.09684 2.03774 2.14860 2.11415 2.04979 2.11916 1.86301 1.90802 1.90631 1.94342 1.94067 1.90170 2.06953 2.10014 2.11352 2.09748 2.09099 2.09472 2.09257 2.08502 2.10559 1.92383 1.93444 1.92381 1.89600 1.89277 1.89206 -3.00212 1.15625 -0.93136 3.06552 -1.11360 0.96570 -3.13195 3.04046 -0.09019 0.05680 -3.07386 -0.01498 3.11551 2.49316 -0.66427 -1.62774 1.49802 0.41556 -2.74187 -2.75170 0.40012 1.44312 -1.68825 -0.63049 2.52132 -0.01400 3.13224 -3.14005 0.00618 -3.13281 0.02217 -0.00602 -3.13422 -3.14055 -0.00012 -0.00346 3.13698 0.00330 -3.13837 3.13097 -0.01070 -3.14153 -1.04187 1.05284 1.06042 -3.12311 -1.02840 -1.06391 1.03575 3.13046 0.00041 -3.14136 -3.14002 0.00140 -0.00038 3.14139 3.14129 -0.00013</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">0.000102 0.000023 0.005198 0.001512</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.531258e-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="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 2 3 3 4 4 4 5 6 6 6 7 7 9 10 10 11 11 11 12 12 13 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">9 6 11 5 28 8 26 27 8 7 8 16 9 10 12 13 17 15 18 19 14 20 14 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.8493 1.4555 1.4782 1.5009 0.9886 1.3791 1.0181 1.0188 1.3275 1.5281 1.5428 1.1133 1.4103 1.4192 1.4078 1.4095 1.0938 1.5276 1.107 1.1129 1.4126 1.0935 1.4147 1.095 1.0951 1.1054 1.1037 1.1035</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">6 5 8 8 26 3 2 2 2 7 7 8 6 6 9 4 4 5 1 1 7 7 7 13 2 2 2 15 15 18 9 9 14 10 10 14 12 12 13 11 11 11 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">11 28 26 27 27 8 7 8 16 8 16 16 9 10 10 5 6 6 7 12 12 13 17 17 15 18 19 18 19 19 14 20 20 14 21 21 13 22 22 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">114.0413 101.5932 121.3455 117.3401 120.6733 106.9835 106.5812 113.7154 110.093 110.2965 109.4886 106.65 123.71 119.1638 117.1202 124.7255 116.8482 118.4239 120.1442 116.7585 123.0969 121.1311 117.4407 121.4236 106.7496 109.3232 109.2308 111.3496 111.19 108.9467 118.5795 120.3248 121.0956 120.175 119.8044 120.0205 119.8964 119.4604 120.6432 110.2266 110.8329 110.2243 108.6348 108.4482 108.409</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">11 11 11 6 6 6 28 26 26 27 27 3 3 2 2 8 8 16 16 2 2 7 7 16 16 6 6 10 10 6 6 9 9 1 1 7 7 7 7 17 17 2 2 2 18 18 18 19 19 19 9 9 20 20 10 10 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">2 2 2 2 2 2 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">6 6 6 11 11 11 5 8 8 8 8 8 8 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="57">7 8 16 15 18 19 8 5 6 5 6 4 6 9 10 9 10 9 10 4 5 4 5 4 5 1 12 1 12 13 17 13 17 14 20 14 20 14 21 14 21 23 24 25 23 24 25 23 24 25 13 22 13 22 12 22 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="57">-172.0738 66.1831 -53.4162 175.6007 -63.841 55.2846 -179.5087 174.1819 -5.2469 3.3027 -176.126 -0.8434 178.5771 142.9241 -37.9968 -93.1896 85.8895 23.8717 -157.0492 -157.5813 22.9525 82.7624 -96.7038 -36.0457 144.4882 -0.7787 179.4566 -179.8752 0.3602 -179.4992 1.2757 -0.3599 -179.585 -179.966 -0.0265 -0.1939 179.7455 0.2034 -179.8074 179.3975 -0.6133 -180.0158 -59.7135 60.3049 60.7319 -178.9659 -58.9475 -60.965 59.3372 179.3556 0.018 -179.9842 -179.921 0.0768 -0.0254 179.9768 179.9854</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.5394"
                                 y3="-1.2917"
                                 z3="-2.2669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.3363"
                                 y3="1.3316"
                                 z3="-0.2851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.9424"
                                 y3="-2.2535"
                                 z3="1.8318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.7832"
                                 y3="-2.0179"
                                 z3="-0.7730">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.3146"
                                 y3="-1.0871"
                                 z3="1.3853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.6057"
                                 y3="0.1443"
                                 z3="-0.5817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.8208"
                                 y3="0.2745"
                                 z3="-0.1555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.2897"
                                 y3="-1.0608"
                                 z3="0.0843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.8546"
                                 y3="-0.3423"
                                 z3="-0.8604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.1069"
                                 y3="1.0357"
                                 z3="0.9779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.6935"
                                 y3="1.2182"
                                 z3="-0.6863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.1742"
                                 y3="-0.1981"
                                 z3="-0.4315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.4264"
                                 y3="1.1799"
                                 z3="1.4066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.4600"
                                 y3="0.5632"
                                 z3="0.7019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.4169"
                                 y3="2.5040"
                                 z3="-0.3474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.6574"
                                 y3="0.0370"
                                 z3="-1.6710">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.3221"
                                 y3="1.5194"
                                 z3="1.5533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.2069"
                                 y3="0.4075"
                                 z3="-0.1606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.7515"
                                 y3="1.0393"
                                 z3="-1.7659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.9912"
                                 y3="-0.6725"
                                 z3="-0.9693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.6490"
                                 y3="1.7704"
                                 z3="2.2905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.4872"
                                 y3="0.6751"
                                 z3="1.0362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.4671"
                                 y3="2.4539"
                                 z3="-0.6482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.9462"
                                 y3="3.3551"
                                 z3="-0.8505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.3665"
                                 y3="2.7029"
                                 z3="0.7284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.7132"
                                 y3="-1.9274"
                                 z3="-1.7809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.2380"
                                 y3="-2.8510"
                                 z3="-0.4154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.8922"
                                 y3="-2.1449"
                                 z3="2.7965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 13 Cl 1 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">215.5721999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13ClN2O2/c1-2-15-9(10(12)13-14)7-5-3-4-6-8(7)11/h3-6,9,14H,2,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,13,14,10,12,7,9,6,8,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,13.2/rA:28ClOONN2CC3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;;s3;s2;s6;s4s5s6;s1s7;s7;s2;s9;s10;s12s13;s11;s6;s10;s11;s11;s12;s13;s14;s15;s15;s15;s4;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 4.367938 0.000000 5.463271 4.207323 0.000000 3.714670 3.414223 2.620274 0.000000 4.639584 2.939527 1.397850 2.396713 0.000000 3.082766 1.425282 3.655297 2.469456 2.426515 0.000000 2.725322 2.405688 4.239743 3.523808 2.964448 1.494490 0.000000 3.685819 2.421199 2.214115 1.376425 1.301504 1.537426 2.508932 0.000000 1.725965 3.648939 5.031683 4.006103 3.954962 2.523396 1.395016 3.360852 0.000000 4.016538 2.766216 4.565765 4.554427 3.245908 2.481924 1.394946 3.307193 2.416048 0.000000 5.168688 1.419793 4.354042 3.362812 3.392241 2.350130 3.677312 2.785376 4.811516 4.152819 0.000000 2.690209 4.765084 5.960436 5.291891 4.923455 3.798347 2.416199 4.575664 1.395024 2.789695 6.041584 0.000000 4.515548 4.128289 5.572741 5.718156 4.374337 3.770867 2.416166 4.536366 2.789863 1.394868 5.531281 2.415926 0.000000 3.992885 4.956723 6.196483 6.027317 5.097777 4.284043 2.789957 5.057515 2.416200 2.415887 6.342057 1.394939 1.394722 0.000000 6.531212 2.388995 5.436623 4.826768 4.507540 3.677761 4.792243 4.173625 6.012762 4.937316 1.513751 7.123975 6.242909 7.222153 0.000000 2.635616 2.014352 4.378039 2.509272 3.322120 1.095792 2.130310 2.164728 2.666662 3.335690 2.551582 4.033955 4.504183 4.781268 3.931011 0.000000 4.896737 2.482997 4.409115 4.728261 3.082345 2.703690 2.172205 3.378356 3.411808 1.086721 3.768338 3.876043 2.136553 3.389044 4.308389 3.681445 0.000000 5.463620 2.090121 3.556619 2.878284 2.864339 2.648177 4.029899 2.427249 5.164369 4.505517 1.094155 6.415495 5.898032 6.724262 2.115256 2.986391 4.077697 0.000000 4.908807 2.069058 4.943746 3.357071 4.064028 2.609178 3.992447 3.157613 4.893353 4.734522 1.095858 6.198847 6.074140 6.700704 2.144818 2.323546 4.549132 1.784250 0.000000 2.842270 5.732958 6.749321 5.932312 5.819583 4.684964 3.407421 5.398959 2.164706 3.876690 6.952701 1.087094 3.394832 2.145236 8.084359 4.754498 4.962885 7.323458 7.002059 0.000000 5.601568 4.765383 6.122347 6.586399 4.969388 4.635386 3.400434 5.328824 3.875918 2.154246 6.140730 3.400016 1.086057 2.153765 6.655211 5.443385 2.453758 6.492839 6.793695 4.289004 0.000000 4.844409 6.007494 7.109812 7.059984 6.073558 5.370007 3.875967 6.106721 3.400408 3.399979 7.404351 2.154203 2.153814 1.086010 8.230068 5.848334 4.281156 7.791220 7.770662 2.466591 2.480308 0.000000 7.261388 3.345640 5.889323 5.216885 5.158688 4.499898 5.740594 4.794324 6.915754 5.977037 2.161958 8.091324 7.305178 8.260535 1.093577 4.626158 5.353161 2.452266 2.488700 9.023321 7.729296 9.283363 0.000000 6.612076 2.646886 6.297519 5.497973 5.233934 3.982390 4.915629 4.808120 6.059583 5.015006 2.158046 7.089435 6.220195 7.158495 1.095007 4.113589 4.453070 3.038465 2.497758 8.022668 6.609343 8.123883 1.779389 0.000000 6.999750 2.651294 5.273657 5.200672 4.359577 3.985576 4.920558 4.346654 6.249593 4.780493 2.158388 7.248581 6.028032 7.154028 1.095193 4.494815 3.960669 2.466709 3.060608 8.271110 6.284581 8.117100 1.779986 1.759245 0.000000 3.349585 3.605628 3.634622 1.014373 3.299971 2.637533 3.729805 2.099838 4.011117 4.933954 3.471878 5.357055 6.078796 6.255348 4.959317 2.232859 5.209584 3.210649 3.143183 5.896919 7.019887 7.290680 5.297430 5.503702 5.519933 0.000000 4.486448 4.280676 2.343991 1.014286 2.684498 3.415242 4.380931 2.086574 4.820889 5.313763 4.103566 6.027441 6.428411 6.735898 5.483653 3.523545 5.434178 3.409034 4.149936 6.622356 7.249966 7.731031 5.758910 6.261512 5.781660 1.730041 0.000000 6.175909 4.678818 0.972091 3.573421 1.855815 4.278756 4.682752 2.982333 5.537219 4.734778 4.907384 6.314937 5.624626 6.353519 5.815590 5.122887 4.458224 4.121604 5.629655 7.138880 6.017317 7.193594 6.296430 6.682928 5.472820 4.586059 3.306729 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6564300 0.3755301 0.3463525</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="184">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="184">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   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|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="184">0.74380 1.22406 0.97437 1.00957 1.08593 0.92495 1.80288 1.79655 1.78974 0.22698 0.22774 0.22802 0.92850 0.84552 0.76172 0.94104 0.83213 0.68360 1.13229 0.85940 0.93809 0.91783 1.00912 1.11816 1.32481 0.17094 0.33299 0.44004 1.13237 0.85939 0.95324 0.92201 1.28238 1.09119 1.05681 0.50185 0.37268 0.27704 1.15903 0.83139 0.81669 0.73118 1.15423 1.03195 0.97443 0.47909 0.26833 0.19486 1.16000 0.82993 0.91370 0.77593 0.94674 0.87704 1.01069 0.25403 0.13112 0.17860 1.17431 0.81392 0.73984 0.63440 0.88022 0.77941 0.94580 0.02409 0.04982 0.19113 1.17429 0.81382 0.75503 0.35110 0.89802 0.84366 0.88736 -0.21879 0.04044 -0.12283 1.17434 0.81411 0.77024 0.26828 0.83372 0.86489 0.86957 0.16753 0.05674 0.00116 1.17432 0.81381 0.74083 0.71433 0.96654 0.83863 0.80779 0.13220 0.16530 0.07331 1.17435 0.81395 0.75636 0.53719 0.95090 0.81306 0.86577 0.09680 0.19497 0.14152 1.17431 0.81419 0.74712 0.57527 0.74273 0.94666 0.93970 0.02149 0.10237 0.15313 1.17434 0.81404 0.75281 0.49664 0.91682 0.83455 0.88442 0.06085 0.18338 0.11167 1.17437 0.81410 0.75438 0.51078 0.92305 0.82096 0.88508 -0.03584 0.20954 0.18992 1.17438 0.81413 0.75628 0.51615 0.94571 0.81203 0.86727 0.12802 0.15019 0.06588 1.17419 0.81431 0.72730 0.67156 0.91448 0.88709 0.93321 0.18991 0.15242 0.23337 0.52126 0.25536 0.51365 0.20930 0.52170 0.25430 0.52374 0.30144 0.51644 0.23370 0.52036 0.24602 0.51987 0.24510 0.51325 0.28200 0.51298 0.26032 0.51211 0.25579 0.49387 0.19400 0.48812 0.17447 0.49260 0.13135</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.2949 -0.9980 -0.4241</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6890</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-83.0961 -94.7756 -87.0037</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.5518 -5.2854 2.5082</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.1957 -6.4838 1.2881 -3.5518 -5.2854 2.5082</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-11.3228 4.3882 73.4439 19.2313 6.5564 17.9206 21.9384 -6.1325 19.0471 -5.5742</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2516.7287 -1155.2049 -836.3298 -56.7079 -82.9596 -105.9732 -48.6939 -27.0650 -99.0041 -632.8415 -577.8873 -298.6399 0.9495 -35.0024 -76.1228</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="-1.452148"
                                 y3="-1.182194"
                                 z3="-2.543629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.411979"
                                 y3="1.303774"
                                 z3="-0.195586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.377236"
                                 y3="-2.396641"
                                 z3="1.730762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.083833"
                                 y3="-2.396953"
                                 z3="-0.489393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.97038"
                                 y3="-1.027882"
                                 z3="1.268367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.738302"
                                 y3="0.068455"
                                 z3="-0.568004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.735174"
                                 y3="0.24898"
                                 z3="-0.205694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.310692"
                                 y3="-1.184326"
                                 z3="0.127012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.799402"
                                 y3="-0.25729"
                                 z3="-0.980377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.074693"
                                 y3="0.946087"
                                 z3="0.982911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.818503"
                                 y3="1.381413"
                                 z3="-0.643736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.152578"
                                 y3="-0.092838"
                                 z3="-0.628446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.420031"
                                 y3="1.127476"
                                 z3="1.362314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.461798"
                                 y3="0.608504"
                                 z3="0.558141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.324222"
                                 y3="2.772892"
                                 z3="-0.267574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.832956"
                                 y3="-0.10343"
                                 z3="-1.663836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.253614"
                                 y3="1.347001"
                                 z3="1.584138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.407084"
                                 y3="0.589417"
                                 z3="-0.141947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.861933"
                                 y3="1.221519"
                                 z3="-1.744206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.942256"
                                 y3="-0.501089"
                                 z3="-1.265296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.65742"
                                 y3="1.671666"
                                 z3="2.282403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.509668"
                                 y3="0.744636"
                                 z3="0.84582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.378165"
                                 y3="2.893461"
                                 z3="-0.578477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.720172"
                                 y3="3.555838"
                                 z3="-0.757715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.26348"
                                 y3="2.918511"
                                 z3="0.824624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.496881"
                                 y3="-2.468151"
                                 z3="-1.318268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.405502"
                                 y3="-3.23457"
                                 z3="-0.00682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.846961"
                                 y3="-2.189467"
                                 z3="2.57561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 13 Cl 1 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">215.5721999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13ClN2O2/c1-2-15-9(10(12)13-14)7-5-3-4-6-8(7)11/h3-6,9,14H,2,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,13,14,10,12,7,9,6,8,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,13.2/rA:28ClOONN2CC3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;;s3;s2;s6;s4s5s6;s1s7;s7;s2;s9;s10;s12s13;s11;s6;s10;s11;s11;s12;s13;s14;s15;s15;s15;s4;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 4.460557 0.000000 5.865959 4.282010 0.000000 3.482345 3.726847 2.569432 0.000000 5.125312 2.809197 1.500947 2.397925 0.000000 3.203949 1.455524 3.747949 2.490744 2.468244 0.000000 2.833417 2.392271 4.520649 3.223389 3.335154 1.528067 0.000000 3.842605 2.510970 2.275794 1.379089 1.327537 1.542769 2.520045 0.000000 1.849267 3.655925 5.419539 3.623848 4.456672 2.591545 1.410328 3.429051 0.000000 4.136246 2.774948 4.863016 4.242974 3.640125 2.542150 1.419159 3.310783 2.414088 0.000000 5.331054 1.478234 4.484044 4.160403 3.190635 2.461063 3.755383 3.074177 4.911590 4.241752 0.000000 2.783179 4.793024 6.438339 4.824465 5.542284 3.894691 2.477782 4.656484 1.407830 2.827268 6.150403 0.000000 4.639802 4.140342 5.963968 5.303535 4.891840 3.850029 2.463564 4.559462 2.791229 1.409533 5.615243 2.447227 0.000000 4.106856 4.980482 6.670850 5.549131 5.717581 4.381859 2.854326 5.116323 2.424911 2.447991 6.440813 1.412617 1.414675 0.000000 6.605819 2.412502 5.622650 5.638781 4.317162 3.753828 4.780446 4.457530 5.995133 4.924570 1.527568 7.091656 6.193575 7.170526 0.000000 2.675718 2.114533 4.378003 2.588919 3.278134 1.113262 2.170117 2.145624 2.723986 3.427227 2.681000 4.117843 4.610276 4.887632 4.053293 0.000000 4.987160 2.437927 4.577960 4.483914 3.268934 2.692637 2.154309 3.313289 3.397050 1.093790 3.795064 3.920798 2.188780 3.448259 4.273514 3.719371 0.000000 5.702527 2.119817 3.672079 3.799555 2.582394 2.752330 4.156713 2.759232 5.341102 4.634528 1.107013 6.612966 6.042150 6.904493 2.188655 3.069579 4.117525 0.000000 5.002820 2.123054 5.039981 4.222503 3.863970 2.687530 4.031381 3.419926 4.949582 4.796880 1.112873 6.256741 6.128495 6.757674 2.191099 2.424602 4.560730 1.806647 0.000000 2.880742 5.750621 7.246065 5.427513 6.454163 4.766363 3.459875 5.477116 2.175417 3.920672 7.045424 1.093543 3.445828 2.187912 8.032192 4.808286 5.014059 7.514247 7.035177 0.000000 5.734787 4.778680 6.496398 6.183324 5.452739 4.714449 3.451042 5.343062 3.886232 2.172595 6.215486 3.439724 1.095016 2.179545 6.595083 5.559361 2.524136 6.620192 6.846858 4.354060 0.000000 4.954742 6.038466 7.621036 6.552835 6.731374 5.476980 3.949451 6.173668 3.418245 3.443607 7.505089 2.171755 2.186302 1.095137 8.168434 5.963324 4.361416 7.979646 7.827909 2.516068 2.520710 0.000000 7.380064 3.387030 6.109131 6.232900 4.958346 4.607535 5.768751 5.151258 6.946301 5.996988 2.173268 8.101394 7.287033 8.244874 1.105438 4.767376 5.340583 2.538144 2.540329 9.012441 7.692651 9.254170 0.000000 6.560997 2.664423 6.460814 6.179427 5.067315 4.015674 4.814504 5.023796 5.917438 4.923574 2.179629 6.915109 6.067384 6.973880 1.103685 4.215790 4.382538 3.106553 2.538170 7.816920 6.458398 7.921160 1.794384 0.000000 7.099158 2.660123 5.464188 5.893357 4.176485 4.054473 4.917030 4.597098 6.243117 4.768150 2.171809 7.235014 5.983244 7.115933 1.103535 4.607820 3.926380 2.525779 3.104820 8.245244 6.223889 8.071432 1.792162 1.790298 0.000000 2.637026 4.040450 3.582936 1.018143 3.307001 2.656228 3.184113 2.097458 3.205463 4.407072 4.545774 4.408686 5.349993 5.353302 6.047012 2.413352 4.852070 4.381978 4.403244 4.855726 6.328706 6.330151 6.660221 6.445594 6.423564 0.000000 4.337489 4.542273 2.159996 1.018798 2.610491 3.416146 4.093551 2.056794 4.481453 4.960728 4.869244 5.570726 5.961264 6.227278 6.311821 3.588530 5.125876 4.318271 4.999643 6.136301 6.768975 7.179855 6.834931 6.957143 6.481032 1.769996 0.000000 6.760439 4.684168 0.988600 3.542021 1.956159 4.407602 5.149113 3.060402 6.161740 5.267614 4.807929 7.117324 6.341561 7.190219 5.739032 5.136211 4.806577 3.926965 5.504167 7.981017 6.729972 8.106857 6.174870 6.643468 5.415799 4.556624 3.136716 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6138646 0.3615185 0.3265847</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= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 7260 NPrTT= 36399 LenC2= 6657 LenP2D= 21794.</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= 184 RedAO= T EigKep= 7.71D-04 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28.</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">-1107.59360244623</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.65080328961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057200843374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.84202099911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.191217709505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.84637491533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004353916218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.87624901840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029874103065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.87945381544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003204797042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.87995271217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000498896737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.87997541936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022707183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.87997835370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002934341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.87989485252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000083501176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.87989506322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000210696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.87989499719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000066029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.87989520550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000208308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.87989521837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.87989521925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.87989521936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.87989521939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</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">-1107.87989522</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.104551246465e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.859650943702e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.520763383734e+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=148137180.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122750 IEndB=      122750 NGot=  4160749568 MDV=  4015778109</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4015778109 LenY=  4015743812</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=  17020 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">5.09458287e-01 -3.92656816e-01 -1.66835496e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008059160 -0.026506595 -0.039013821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014319590 0.025444305 0.017290973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022330066 -0.037736333 0.007890368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007351467 -0.009698197 -0.003394612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020392338 0.035163702 -0.001431725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007050211 -0.012633853 0.000129051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015821616 0.005607690 -0.001746654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012410204 0.002099639 -0.026344581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011175225 0.018580315 0.028251414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003983848 0.006900717 0.012698136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023802820 0.009291965 -0.000609170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012256156 -0.005059847 -0.004589400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001117844 0.005782830 0.008319202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009119707 0.001086166 0.003138509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004122372 0.008453402 0.001347343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001438467 -0.011226556 -0.011291980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007472035 -0.000422110 -0.003237411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001602363 -0.011199568 0.002625812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001321109 -0.004987070 -0.012104118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002343537 -0.003262516 -0.004449396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001107041 0.003521478 0.005143601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006478901 -0.000089206 0.000901266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006658044 -0.000820014 -0.002004175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001627417 0.005222358 -0.003850097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000717916 -0.000298577 0.006113847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002913488 0.003175414 -0.000636533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000144609 -0.001840220 0.005546276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002474720 -0.004549319 0.015307875</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.039013821</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012156280</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.90217495537</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.90219607765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021122278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.90219547074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000606902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.90219626907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000798326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.90219628103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.90219628932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.90219628954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.90219628961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.90219628958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000033</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">-1107.90219629</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.103467243681e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.810033988662e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.496570967440e+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=148137180.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122750 IEndB=      122750 NGot=  4160749568 MDV=  4015778109</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4015778109 LenY=  4015743812</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=  17020 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="184">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184</array>
                     <array dataType="xsd:string" dictRef="x:label" size="184">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="184">-100.715848 -18.782560 -18.763780 -14.019293 -14.010763 -9.974869 -9.974408 -9.966413 -9.936120 -9.934924 -9.924649 -9.921072 -9.915486 -9.913848 -9.881525 -9.194848 -7.020107 -7.007216 -7.006795 -0.957169 -0.936847 -0.849426 -0.815896 -0.766340 -0.751420 -0.718413 -0.678003 -0.672637 -0.630814 -0.561208 -0.557159 -0.538794 -0.510498 -0.490637 -0.470336 -0.468225 -0.440048 -0.424873 -0.412033 -0.409409 -0.397423 -0.387488 -0.385956 -0.366371 -0.348932 -0.343501 -0.338514 -0.333765 -0.320442 -0.315819 -0.305796 -0.297528 -0.284139 -0.269327 -0.260279 -0.235215 -0.228466 -0.224986 -0.208470 -0.176347 -0.055728 -0.048113 -0.032219 -0.000957 0.013489 0.065014 0.077870 0.084744 0.093099 0.102476 0.108287 0.118958 0.128671 0.129619 0.137788 0.147267 0.159108 0.166153 0.176574 0.180581 0.182177 0.188642 0.194339 0.201951 0.211492 0.227287 0.238883 0.255866 0.266472 0.273813 0.281029 0.282723 0.291776 0.307274 0.317264 0.330002 0.337945 0.338668 0.354417 0.354971 0.359052 0.374106 0.378784 0.389166 0.397216 0.403919 0.413431 0.415795 0.427947 0.449860 0.456850 0.469441 0.471760 0.491314 0.499184 0.509707 0.530784 0.534706 0.559581 0.574037 0.598463 0.605798 0.612946 0.626658 0.645041 0.653871 0.678379 0.701916 0.708697 0.712940 0.731995 0.773859 0.803169 0.813314 0.864230 0.873780 0.873987 0.888132 0.912301 0.922977 0.931962 0.947187 0.970560 0.986288 1.003828 1.026010 1.040206 1.050652 1.087996 1.093776 1.113905 1.123372 1.147736 1.159698 1.177001 1.205597 1.250362 1.275384 1.291100 1.299748 1.407113 1.466434 1.521425 1.591610 1.810916 5.882668 5.902857 5.946985 8.844104 22.285611 22.495582 22.522274 22.540943 22.565019 22.610558 22.636966 22.657785 22.681975 22.773278 31.456615 31.542377 41.447935 41.570908 217.749811</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="184">137.016862 29.119344 29.117148 22.048265 22.046287 15.955510 15.958285 15.955502 15.959583 15.953697 15.954731 15.956102 15.955638 15.954339 15.956644 21.398190 20.479897 20.496784 20.497368 2.397509 2.461211 2.056121 1.971088 2.280630 2.183728 1.648599 1.678863 1.842785 1.681369 1.493865 1.571671 1.621990 1.685849 1.386914 1.535751 1.305928 1.480674 1.540526 1.550303 1.242208 1.388727 1.506349 1.495965 1.948405 1.297650 1.407982 1.450203 1.206458 1.512269 1.579760 1.232951 1.761614 2.280884 2.093741 1.949476 1.247103 1.620779 2.091548 2.226627 2.037376 1.558947 1.505661 2.614289 2.057132 2.476779 1.819105 2.190601 1.639451 1.630495 1.426654 1.290569 1.303715 1.221701 1.366562 1.293193 1.346842 1.364019 1.470176 1.302024 1.538166 1.443803 0.973160 1.174877 1.597002 1.610761 1.087877 1.465116 1.251270 1.334556 1.522612 1.395112 1.360379 1.400212 1.393540 1.634532 1.434025 1.951939 1.575888 1.887892 1.588608 1.964589 1.846465 2.025282 1.730758 2.029695 1.808270 2.243518 1.723303 2.126735 1.996454 2.249940 2.362969 2.261111 2.083501 1.991450 2.613904 2.228624 2.589925 2.406010 1.950118 2.216714 2.889937 2.721465 2.115701 2.177861 2.202642 3.119975 3.027578 2.411278 2.498504 2.586776 2.920897 2.534888 2.788825 2.706854 3.020577 2.987419 2.826386 2.809717 2.927900 2.881070 2.909502 2.986798 2.930163 2.930005 2.971389 2.812594 3.070759 2.609846 2.694523 3.034870 2.835270 2.766375 2.751339 3.111780 2.821928 2.967475 2.911626 3.098814 2.953980 3.616386 2.957927 3.991637 4.696790 5.245352 16.517352 16.577035 16.511274 34.881326 57.409151 57.409637 57.403587 57.402743 57.403033 57.392523 57.388067 57.392418 57.398013 57.384601 80.070067 80.066872 105.852480 105.843919 561.978500</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.103467243681D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1895.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu May  4 22:52:38 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl O O N N C C C C C C C C C C H H H H H H H H H H H H H</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="184">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="184">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   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|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="184">0.74383 1.22402 0.97472 1.00999 1.08531 0.93667 1.80223 1.79721 1.78810 0.22731 0.22810 0.22869 0.91633 0.84849 0.73387 0.95684 0.88395 0.70734 1.13239 0.85932 0.94241 0.94083 1.01971 1.08763 1.30153 0.22197 0.33411 0.44773 1.13249 0.85934 0.95795 0.93501 1.26368 1.00555 1.11238 0.49594 0.36585 0.36117 1.15904 0.83137 0.81698 0.74091 1.13603 0.97089 1.04960 0.44850 0.18585 0.30098 1.16025 0.82975 0.92648 0.82425 0.96040 0.82146 0.96720 0.27548 0.14675 0.20752 1.17438 0.81397 0.73534 0.66658 0.85599 0.77629 0.94055 0.02621 0.03874 0.19042 1.17437 0.81384 0.75590 0.37713 0.89147 0.82207 0.87882 -0.21595 0.09528 -0.16282 1.17441 0.81414 0.77544 0.27800 0.82934 0.85760 0.85496 0.14993 0.01556 0.03674 1.17451 0.81379 0.74171 0.75501 0.95199 0.81669 0.75640 0.09026 0.19607 0.05555 1.17440 0.81399 0.75671 0.55605 0.94761 0.79118 0.86843 0.09436 0.19078 0.14232 1.17443 0.81421 0.74759 0.60412 0.71591 0.93535 0.92792 0.05298 0.09032 0.15218 1.17438 0.81408 0.75451 0.51439 0.90991 0.81728 0.89058 0.06047 0.18935 0.10924 1.17440 0.81414 0.75497 0.52259 0.91254 0.80388 0.89189 -0.03074 0.21897 0.16678 1.17442 0.81416 0.75674 0.53440 0.94251 0.79332 0.86543 0.12384 0.17313 0.04798 1.17423 0.81435 0.72699 0.68143 0.91565 0.87194 0.92883 0.20012 0.13992 0.23202 0.51020 0.25799 0.50892 0.21082 0.51261 0.25790 0.51573 0.30472 0.51155 0.23257 0.51487 0.25278 0.51474 0.25014 0.50819 0.28854 0.50911 0.26522 0.50848 0.25895 0.48719 0.19621 0.48207 0.16848 0.48567 0.14408</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl O O N N C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.092992 -0.287643 -0.489365 -0.640152 -0.119545 -0.218483 0.569896 0.213872 -0.351982 -0.335825 -0.215010 -0.234183 -0.229421 -0.225931 -0.685480 0.231814 0.280258 0.229492 0.179546 0.255878 0.232343 0.235113 0.203267 0.225672 0.232569 0.316601 0.349450 0.370245</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.36389936e-01 -2.03100637e-01 -4.35991944e-03</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">-0.3467 -0.5162 -0.0111</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.6219</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-82.7785 -93.4047 -91.3635</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.5404 -2.3172 2.2274</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.4037 -4.2225 -2.1813 -0.5404 -2.3172 2.2274</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-28.3440 -2.0577 86.6776 8.7895 17.7118 34.1703 15.1323 2.0808 21.2094 -16.6379</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2484.9892 -1254.8125 -948.3478 -54.2303 -108.3778 -70.3690 -40.7972 -100.8778 -82.1283 -679.4102 -566.0741 -352.1919 -41.0171 -42.2724 -72.8657</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">-1107.9021963</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.602E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.669E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.7610167,-3.1392944,-1.6217223,-0.4018077,-1.7227934,1.6559923</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H13Cl1N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1363899 -0.2031006 -0.0043599</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="-1.45214796"
                        y3="-1.18219378"
                        z3="-2.543629">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000527 0.000019881 -0.000017026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000017201 0.000021758 -0.000009621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000014660 -0.000065766 0.000019900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000018311 0.000006692 0.000083996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000044234 0.000039875 -0.000042986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000035536 -0.000007499 0.000015305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000012527 -0.000033733 -0.000051742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000057917 -0.000030461 0.000017359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001119 0.000023709 0.000075960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000013468 0.000015900 -0.000018513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000106680 -0.000014287 -0.000025718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000012086 -0.000018614 -0.000036713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000005133 -0.000003589 0.000005291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000012451 0.000004505 -0.000000343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000007631 -0.000037183 -0.000003675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001252 0.000028326 0.000005104</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000020285 0.000004789 0.000003967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000020569 0.000035357 0.000000366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000014246 0.000020214 0.000009366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000387 0.000009407 0.000005706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001779 -0.000001239 -0.000004133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004139 0.000008862 -0.000001137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000010386 -0.000000977 0.000001764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003114 0.000011310 0.000007910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001049 0.000004972 0.000004752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000018044 -0.000028088 -0.000037972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003525 -0.000018486 -0.000005549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000017364 0.000004365 -0.000001617</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.41197922"
                        y3="1.30377423"
                        z3="-0.19558577"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.37723619"
                        y3="-2.39664058"
                        z3="1.73076175"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.08383342"
                        y3="-2.39695311"
                        z3="-0.48939343"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.97038027"
                        y3="-1.02788167"
                        z3="1.26836714"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.73830206"
                        y3="0.06845463"
                        z3="-0.5680038"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.73517397"
                        y3="0.24897978"
                        z3="-0.20569353"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.31069195"
                        y3="-1.18432564"
                        z3="0.12701222"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.79940216"
                        y3="-0.25728963"
                        z3="-0.98037736"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.07469311"
                        y3="0.94608656"
                        z3="0.98291119"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.8185027"
                        y3="1.38141328"
                        z3="-0.64373591"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.1525782"
                        y3="-0.09283793"
                        z3="-0.62844608"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.42003081"
                        y3="1.12747578"
                        z3="1.36231444"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.46179751"
                        y3="0.60850363"
                        z3="0.55814117"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.32422228"
                        y3="2.7728924"
                        z3="-0.2675736"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.83295637"
                        y3="-0.10343022"
                        z3="-1.66383626"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.25361429"
                        y3="1.34700054"
                        z3="1.58413806"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.4070839"
                        y3="0.58941713"
                        z3="-0.14194741"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.86193343"
                        y3="1.22151884"
                        z3="-1.74420554"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.94225576"
                        y3="-0.50108869"
                        z3="-1.26529616"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.65741955"
                        y3="1.67166585"
                        z3="2.28240325"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.50966845"
                        y3="0.74463599"
                        z3="0.84582045"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.37816536"
                        y3="2.89346128"
                        z3="-0.57847703"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.72017158"
                        y3="3.55583818"
                        z3="-0.75771475"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.26347975"
                        y3="2.91851062"
                        z3="0.82462397"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.49688088"
                        y3="-2.46815053"
                        z3="-1.31826791"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.40550183"
                        y3="-3.23456974"
                        z3="-0.00681993"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.84696057"
                        y3="-2.18946721"
                        z3="2.57560983"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">215.5721999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H13ClN2O2/c1-2-15-9(10(12)13-14)7-5-3-4-6-8(7)11/h3-6,9,14H,2,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,13,14,10,12,7,9,6,8,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,13.2/rA:28ClOONN2CC3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;;s3;s2;s6;s4s5s6;s1s7;s7;s2;s9;s10;s12s13;s11;s6;s10;s11;s11;s12;s13;s14;s15;s15;s15;s4;s4;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-KIMIK2132</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000036639</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H13ClN2O2)]</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="-1.45215"
                        y3="-1.18219"
                        z3="-2.54363"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.41198"
                        y3="1.30377"
                        z3="-0.19559"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.37724"
                        y3="-2.39664"
                        z3="1.73076"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.08383"
                        y3="-2.39695"
                        z3="-0.48939"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.97038"
                        y3="-1.02788"
                        z3="1.26837"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.7383"
                        y3="0.06846"
                        z3="-0.5680"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.73517"
                        y3="0.24898"
                        z3="-0.20569"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.31069"
                        y3="-1.18433"
                        z3="0.12701"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.7994"
                        y3="-0.25729"
                        z3="-0.98038"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.07469"
                        y3="0.94609"
                        z3="0.98291"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.8185"
                        y3="1.38141"
                        z3="-0.64374"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.15258"
                        y3="-0.09284"
                        z3="-0.62845"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.42003"
                        y3="1.12748"
                        z3="1.36231"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.4618"
                        y3="0.6085"
                        z3="0.55814"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.32422"
                        y3="2.77289"
                        z3="-0.26757"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.83296"
                        y3="-0.10343"
                        z3="-1.66384"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.25361"
                        y3="1.3470"
                        z3="1.58414"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.40708"
                        y3="0.58942"
                        z3="-0.14195"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.86193"
                        y3="1.22152"
                        z3="-1.74421"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.94226"
                        y3="-0.50109"
                        z3="-1.2653"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.65742"
                        y3="1.67167"
                        z3="2.2824"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.50967"
                        y3="0.74464"
                        z3="0.84582"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.37817"
                        y3="2.89346"
                        z3="-0.57848"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.72017"
                        y3="3.55584"
                        z3="-0.75772"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.26348"
                        y3="2.91851"
                        z3="0.82462"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.49688"
                        y3="-2.46815"
                        z3="-1.31827"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.4055"
                        y3="-3.23457"
                        z3="-0.00682"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.84696"
                        y3="-2.18947"
                        z3="2.57561"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
               </bondArray>
               <formula concise="C 10 H 13 Cl 1 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">215.5721999999999</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/C10H13ClN2O2/c1-2-15-9(10(12)13-14)7-5-3-4-6-8(7)11/h3-6,9,14H,2,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,13,14,10,12,7,9,6,8,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,13.2/rA:28ClOONN2CC3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;;s3;s2;s6;s4s5s6;s1s7;s7;s2;s9;s10;s12s13;s11;s6;s10;s11;s11;s12;s13;s14;s15;s15;s15;s4;s4;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-24303.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=000036639-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000036639</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">34.9688527 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000197 0.000042 0.017393 0.005298</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.194140e-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">1102.0935808566</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">424</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">184</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="-1.452148"
                                 y3="-1.182194"
                                 z3="-2.543629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.411979"
                                 y3="1.303774"
                                 z3="-0.195586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.377236"
                                 y3="-2.396641"
                                 z3="1.730762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.083833"
                                 y3="-2.396953"
                                 z3="-0.489393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.97038"
                                 y3="-1.027882"
                                 z3="1.268367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.738302"
                                 y3="0.068455"
                                 z3="-0.568004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.735174"
                                 y3="0.24898"
                                 z3="-0.205694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.310692"
                                 y3="-1.184326"
                                 z3="0.127012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.799402"
                                 y3="-0.25729"
                                 z3="-0.980377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.074693"
                                 y3="0.946087"
                                 z3="0.982911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.818503"
                                 y3="1.381413"
                                 z3="-0.643736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.152578"
                                 y3="-0.092838"
                                 z3="-0.628446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.420031"
                                 y3="1.127476"
                                 z3="1.362314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.461798"
                                 y3="0.608504"
                                 z3="0.558141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.324222"
                                 y3="2.772892"
                                 z3="-0.267574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.832956"
                                 y3="-0.10343"
                                 z3="-1.663836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.253614"
                                 y3="1.347001"
                                 z3="1.584138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.407084"
                                 y3="0.589417"
                                 z3="-0.141947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.861933"
                                 y3="1.221519"
                                 z3="-1.744206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.942256"
                                 y3="-0.501089"
                                 z3="-1.265296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.65742"
                                 y3="1.671666"
                                 z3="2.282403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.509668"
                                 y3="0.744636"
                                 z3="0.84582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.378165"
                                 y3="2.893461"
                                 z3="-0.578477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.720172"
                                 y3="3.555838"
                                 z3="-0.757715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.26348"
                                 y3="2.918511"
                                 z3="0.824624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.496881"
                                 y3="-2.468151"
                                 z3="-1.318268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.405502"
                                 y3="-3.23457"
                                 z3="-0.00682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.846961"
                                 y3="-2.189467"
                                 z3="2.57561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 13 Cl 1 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">215.5721999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13ClN2O2/c1-2-15-9(10(12)13-14)7-5-3-4-6-8(7)11/h3-6,9,14H,2,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,13,14,10,12,7,9,6,8,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,13.2/rA:28ClOONN2CC3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;;s3;s2;s6;s4s5s6;s1s7;s7;s2;s9;s10;s12s13;s11;s6;s10;s11;s11;s12;s13;s14;s15;s15;s15;s4;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 4.460557 0.000000 5.865960 4.282010 0.000000 3.482345 3.726846 2.569432 0.000000 5.125312 2.809197 1.500947 2.397924 0.000000 3.203949 1.455524 3.747950 2.490744 2.468244 0.000000 2.833417 2.392271 4.520649 3.223388 3.335154 1.528067 0.000000 3.842605 2.510970 2.275794 1.379088 1.327537 1.542770 2.520045 0.000000 1.849267 3.655925 5.419539 3.623847 4.456671 2.591544 1.410328 3.429051 0.000000 4.136247 2.774947 4.863016 4.242974 3.640125 2.542150 1.419159 3.310783 2.414088 0.000000 5.331054 1.478234 4.484044 4.160403 3.190635 2.461063 3.755384 3.074177 4.911591 4.241753 0.000000 2.783179 4.793023 6.438339 4.824465 5.542283 3.894691 2.477781 4.656484 1.407830 2.827268 6.150403 0.000000 4.639802 4.140342 5.963969 5.303535 4.891840 3.850029 2.463564 4.559462 2.791229 1.409533 5.615243 2.447226 0.000000 4.106856 4.980483 6.670851 5.549132 5.717581 4.381860 2.854327 5.116324 2.424912 2.447991 6.440813 1.412617 1.414675 0.000000 6.605819 2.412501 5.622651 5.638780 4.317162 3.753827 4.780445 4.457530 5.995133 4.924569 1.527568 7.091655 6.193575 7.170526 0.000000 2.675718 2.114533 4.378003 2.588919 3.278134 1.113262 2.170116 2.145624 2.723986 3.427226 2.681000 4.117842 4.610275 4.887632 4.053293 0.000000 4.987161 2.437927 4.577961 4.483914 3.268934 2.692637 2.154309 3.313289 3.397050 1.093790 3.795064 3.920798 2.188780 3.448259 4.273513 3.719371 0.000000 5.702527 2.119818 3.672080 3.799555 2.582394 2.752331 4.156713 2.759232 5.341102 4.634527 1.107013 6.612966 6.042150 6.904493 2.188655 3.069579 4.117525 0.000000 5.002820 2.123054 5.039982 4.222503 3.863970 2.687530 4.031381 3.419926 4.949581 4.796880 1.112873 6.256740 6.128495 6.757674 2.191098 2.424602 4.560729 1.806648 0.000000 2.880742 5.750621 7.246065 5.427513 6.454163 4.766363 3.459875 5.477116 2.175417 3.920672 7.045425 1.093544 3.445828 2.187912 8.032192 4.808286 5.014059 7.514247 7.035177 0.000000 5.734787 4.778680 6.496398 6.183323 5.452739 4.714449 3.451042 5.343062 3.886232 2.172595 6.215486 3.439723 1.095016 2.179545 6.595083 5.559361 2.524136 6.620192 6.846858 4.354060 0.000000 4.954742 6.038465 7.621036 6.552834 6.731373 5.476980 3.949451 6.173667 3.418244 3.443607 7.505088 2.171754 2.186302 1.095136 8.168433 5.963323 4.361416 7.979645 7.827909 2.516068 2.520710 0.000000 7.380063 3.387030 6.109131 6.232900 4.958346 4.607534 5.768751 5.151257 6.946300 5.996987 2.173268 8.101393 7.287032 8.244874 1.105438 4.767375 5.340582 2.538144 2.540329 9.012441 7.692651 9.254169 0.000000 6.560998 2.664423 6.460815 6.179427 5.067315 4.015674 4.814504 5.023796 5.917438 4.923574 2.179629 6.915110 6.067384 6.973880 1.103684 4.215790 4.382538 3.106553 2.538170 7.816920 6.458399 7.921159 1.794383 0.000000 7.099159 2.660124 5.464188 5.893357 4.176486 4.054474 4.917030 4.597099 6.243117 4.768150 2.171809 7.235015 5.983244 7.115934 1.103536 4.607820 3.926379 2.525779 3.104820 8.245245 6.223889 8.071432 1.792161 1.790298 0.000000 2.637027 4.040450 3.582936 1.018143 3.307001 2.656229 3.184114 2.097458 3.205463 4.407073 4.545774 4.408687 5.349993 5.353303 6.047011 2.413352 4.852070 4.381978 4.403244 4.855726 6.328707 6.330151 6.660221 6.445594 6.423565 0.000000 4.337489 4.542273 2.159996 1.018798 2.610491 3.416147 4.093552 2.056794 4.481453 4.960729 4.869244 5.570726 5.961265 6.227279 6.311821 3.588530 5.125876 4.318271 4.999643 6.136301 6.768975 7.179855 6.834931 6.957143 6.481033 1.769996 0.000000 6.760440 4.684168 0.988600 3.542021 1.956159 4.407603 5.149113 3.060402 6.161740 5.267614 4.807929 7.117324 6.341562 7.190220 5.739031 5.136212 4.806578 3.926964 5.504168 7.981018 6.729972 8.106857 6.174869 6.643468 5.415799 4.556624 3.136716 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H13ClN2O2</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="2.036272"
                                 y3="1.252649"
                                 z3="-1.79672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.420084"
                                 y3="-1.226462"
                                 z3="-0.453522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.394189"
                                 y3="2.194391"
                                 z3="1.930695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.718192"
                                 y3="2.406147"
                                 z3="-0.005325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.031302"
                                 y3="0.881886"
                                 z3="1.299439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.582931"
                                 y3="-0.035991"
                                 z3="-0.475935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.776543"
                                 y3="-0.448232"
                                 z3="0.086984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.161031"
                                 y3="1.144388"
                                 z3="0.33193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.005949"
                                 y3="0.048108"
                                 z3="-0.393883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.827918"
                                 y3="-1.367093"
                                 z3="1.167293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.720946"
                                 y3="-1.060834"
                                 z3="-1.135799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.251002"
                                 y3="-0.332333"
                                 z3="0.141926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.058733"
                                 y3="-1.767707"
                                 z3="1.725312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.272719"
                                 y3="-1.251393"
                                 z3="1.214466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.408161"
                                 y3="-2.424856"
                                 z3="-1.110458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.458083"
                                 y3="0.32413"
                                 z3="-1.521917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.122163"
                                 y3="-1.760713"
                                 z3="1.539833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.319862"
                                 y3="-0.297841"
                                 z3="-0.602302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.546159"
                                 y3="-0.717801"
                                 z3="-2.179956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.177572"
                                 y3="0.078086"
                                 z3="-0.269005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.073208"
                                 y3="-2.480426"
                                 z3="2.556505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.233289"
                                 y3="-1.557094"
                                 z3="1.642455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.393031"
                                 y3="-2.365938"
                                 z3="-1.609009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.795456"
                                 y3="-3.182752"
                                 z3="-1.62844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.563216"
                                 y3="-2.754615"
                                 z3="-0.068821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.015666"
                                 y3="2.542383"
                                 z3="-0.69779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.048272"
                                 y3="3.185128"
                                 z3="0.56229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.028244"
                                 y3="1.908405"
                                 z3="2.633203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 13 Cl 1 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">215.5721999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13ClN2O2/c1-2-15-9(10(12)13-14)7-5-3-4-6-8(7)11/h3-6,9,14H,2,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,13,14,10,12,7,9,6,8,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,13.2/rA:28ClOONN2CC3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;;s3;s2;s6;s4s5s6;s1s7;s7;s2;s9;s10;s12s13;s11;s6;s10;s11;s11;s12;s13;s14;s15;s15;s15;s4;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6138646 0.3615185 0.3265847</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= 7260 NPrTT= 36399 LenC2= 6657 LenP2D= 21794.</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= 184 RedAO= T EigKep= 7.71D-04 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28.</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">-1107.64078975150</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.67135422501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030564473511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.85605846130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.184704236292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.86610804995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010049588645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.89963279857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033524748624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.90171146320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002078664628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.90215224830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000440785107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.90218215196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029903657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.90218838804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006236075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.90216802043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000020367611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.90216814632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000125897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.90216826786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000121539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.90216854607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000278212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.90216856050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.90216856143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.90216856160</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">-1107.90216856162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.90216856162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1107.90216856</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">1.103467390769e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.810034534178e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.496571393991e+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=148137484.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      123054 IEndB=      123054 NGot=  4160749568 MDV=  4015777805</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4015777805 LenY=  4015743508</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=  17020 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 4160749100 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=148022794.</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= 17020 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 8.55D-15 1.15D-09 XBig12= 2.65D+02 7.24D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 8.55D-15 1.15D-09 XBig12= 7.42D+01 1.82D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 8.55D-15 1.15D-09 XBig12= 3.42D-01 6.01D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 8.55D-15 1.15D-09 XBig12= 1.33D-04 8.51D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 4 Test12= 8.55D-15 1.15D-09 XBig12= 2.80D-08 1.78D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 8.55D-15 1.15D-09 XBig12= 2.67D-12 1.46D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.55D-15 1.15D-09 XBig12= 7.41D-16 2.21D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 404 with 87 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 138.06 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">164.187 -1.603 125.889 -4.849 -22.892 124.110</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">279.711 7.418 220.192 -29.855 -74.047 239.299</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">PT1061.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu May  4 22:55:02 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-100.71584 -18.78255 -18.76376 -14.01927 -14.01076 -9.97487 -9.97440 -9.96641 -9.93613 -9.93493 -9.92464 -9.92107 -9.91549 -9.91385 -9.88153 -9.19484 -7.02010 -7.00721 -7.00679 -0.95716 -0.93684 -0.84942 -0.81589 -0.76634 -0.75141 -0.71841 -0.67800 -0.67264 -0.63081 -0.56121 -0.55716 -0.53880 -0.51049 -0.49063 -0.47033 -0.46822 -0.44005 -0.42487 -0.41203 -0.40941 -0.39742 -0.38749 -0.38596 -0.36636 -0.34893 -0.34350 -0.33851 -0.33377 -0.32044 -0.31582 -0.30580 -0.29753 -0.28413 -0.26932 -0.26027 -0.23521 -0.22846 -0.22497 -0.20846 -0.17634</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="124">-0.05573 -0.04811 -0.03222 -0.00095 0.01350 0.06502 0.07788 0.08475 0.09310 0.10248 0.10829 0.11896 0.12868 0.12962 0.13780 0.14726 0.15911 0.16616 0.17659 0.18058 0.18218 0.18864 0.19436 0.20197 0.21150 0.22731 0.23889 0.25587 0.26648 0.27385 0.28104 0.28271 0.29178 0.30724 0.31726 0.33001 0.33796 0.33868 0.35443 0.35502 0.35905 0.37414 0.37875 0.38918 0.39724 0.40397 0.41347 0.41576 0.42799 0.44975 0.45684 0.46942 0.47179 0.49137 0.49912 0.50972 0.53077 0.53469 0.55960 0.57406 0.59842 0.60580 0.61293 0.62668 0.64502 0.65388 0.67838 0.70193 0.70870 0.71295 0.73196 0.77387 0.80314 0.81334 0.86424 0.87377 0.87398 0.88815 0.91231 0.92299 0.93196 0.94720 0.97055 0.98631 1.00387 1.02600 1.04019 1.05067 1.08799 1.09377 1.11393 1.12337 1.14773 1.15971 1.17702 1.20561 1.25036 1.27538 1.29111 1.29976 1.40716 1.46644 1.52146 1.59163 1.81093 5.88271 5.90285 5.94699 8.84411 22.28561 22.49558 22.52227 22.54095 22.56502 22.61056 22.63696 22.65778 22.68197 22.77328 31.45663 31.54239 41.44794 41.57092 217.74982</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl O O N N C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.092999 -0.287633 -0.489371 -0.640094 -0.119552 -0.218223 0.569519 0.213771 -0.351713 -0.335822 -0.215111 -0.234113 -0.229468 -0.225904 -0.685519 0.231735 0.280242 0.229508 0.179604 0.255852 0.232352 0.235092 0.203282 0.225695 0.232578 0.316590 0.349456 0.370244</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Cl O O N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.092999 -0.287633 -0.119127 0.025952 -0.119552 0.013512 0.569519 0.213771 -0.351713 -0.055580 0.194001 0.021739 0.002884 0.009188 -0.023964</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.51923103e-01 1.83108378e-01 5.53292439e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
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