<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000233452</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="0.44715"
                        y3="2.53248"
                        z3="-0.4767"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.64615"
                        y3="-1.14786"
                        z3="0.27939"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.14805"
                        y3="-0.07595"
                        z3="0.26042"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.11354"
                        y3="-1.2181"
                        z3="-0.3187"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.34065"
                        y3="0.30312"
                        z3="0.84639"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.73497"
                        y3="-1.11508"
                        z3="1.11353"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.78955"
                        y3="0.06859"
                        z3="-0.34206"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.03952"
                        y3="1.08844"
                        z3="0.49619"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.33663"
                        y3="-0.86556"
                        z3="-1.16755"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.05987"
                        y3="0.03906"
                        z3="-0.48128"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.41322"
                        y3="-2.14406"
                        z3="-0.56535"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.9438"
                        y3="0.74995"
                        z3="1.64111"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.00614"
                        y3="-1.1555"
                        z3="1.92996"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.4947"
                        y3="-1.88091"
                        z3="1.31471"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.94536"
                        y3="0.42311"
                        z3="-1.39372"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.49839"
                        y3="1.44803"
                        z3="1.39727"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.50658"
                        y3="-1.29266"
                        z3="-2.13469"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.96389"
                        y3="0.54872"
                        z3="-0.74813"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
               </bondArray>
               <formula concise="C7H8ClNO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">149.534</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/C7H8ClNO/c8-6-4-1-2-5(3-4)7(6)9-10/h1-2,4-7H,3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,6,5,4,8,7,1,3,2/CRV:1.3,2.3,9.2,10.1/rA:18ClO1N2CCCCCC3C3HHHHHHHH/rB:;s2;;;s4s5;s3s4;s1s5s7;s4;s5s9;s4;s5;s6;s6;s7;s8;s9;s10;/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-32580.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=000233452.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000233452</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">35 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">34.9688527 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">3 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">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="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 2 3 4 4 4 4 5 5 5 5 6 6 7 7 8 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">8 3 7 6 7 9 11 6 8 10 12 13 14 8 15 16 10 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.7883 1.1821 1.4931 1.5646 1.5722 1.53 1.0935 1.5651 1.5596 1.5329 1.0932 1.0952 1.0973 1.5589 1.1207 1.1093 1.3463 1.0708 1.0715</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">2 6 6 6 7 7 9 6 6 6 8 8 10 4 4 4 5 5 13 3 3 3 4 4 8 1 1 1 5 5 7 4 4 10 5 5 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">7 7 9 11 9 11 11 8 10 12 10 12 12 5 13 14 13 14 14 4 8 15 8 15 15 5 7 16 7 16 16 10 17 17 9 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">118.5299 100.8282 100.0896 116.9722 105.2116 114.3912 117.07 99.8899 99.9807 117.3759 106.4809 114.6909 116.1802 93.2748 114.5607 113.3816 114.7228 113.3133 107.3563 115.939 109.2835 106.426 102.8227 110.653 111.8139 109.7923 110.9141 106.8992 103.5924 112.6671 113.0141 107.5459 122.4163 130.0285 107.7713 121.9787 130.2319</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="64">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">2 2 2 7 7 7 9 9 9 11 11 11 6 6 6 9 9 9 11 11 11 6 6 7 7 11 11 8 8 8 10 10 10 12 12 12 6 6 6 10 10 10 12 12 12 6 6 8 8 12 12 3 3 3 4 4 4 15 15 15 4 4 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">4 8 15 5 13 14 5 13 14 5 13 14 3 8 15 3 8 15 3 8 15 10 17 10 17 10 17 4 13 14 4 13 14 4 13 14 1 7 16 1 7 16 1 7 16 9 18 9 18 9 18 1 5 16 1 5 16 1 5 16 5 18 5 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">-26.1447 -141.717 97.3807 -57.1036 62.0225 -174.2722 50.6769 169.803 -66.4916 178.2084 -62.6655 61.0399 -84.5561 34.61 154.1522 171.7433 -69.0906 50.4516 41.8685 161.0346 -79.4232 -34.1289 146.8771 70.1196 -108.8743 -161.5954 19.4106 58.5231 -60.4692 175.749 -50.3263 -169.3186 66.8996 -176.8814 64.1262 -59.6555 -157.2185 -38.7078 83.7629 -53.624 64.8867 -172.6426 76.3482 -165.1411 -42.6704 33.4328 -147.9654 -70.0958 108.506 160.79 -20.6082 -116.0494 126.2186 3.9786 120.2468 2.5148 -119.7252 1.5138 -116.2182 121.5418 0.4083 -178.0381 179.2992 0.8528</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">108</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">108</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">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 3240 NPrTT= 16164 LenC2= 3123 LenP2D= 11268.</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= 124 RedAO= T EigKep= 2.02D-03 NBF= 124</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124</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 10 out of a maximum of 108</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="48">0.00199 0.00576 0.01024 0.01573 0.01626 0.02223 0.02435 0.03304 0.03652 0.04047 0.04550 0.04655 0.04859 0.05422 0.05499 0.05726 0.06471 0.06645 0.07394 0.07760 0.09706 0.09924 0.11482 0.11937 0.14184 0.15412 0.15823 0.17825 0.19566 0.23233 0.23887 0.24651 0.25186 0.26747 0.27234 0.29080 0.29714 0.31472 0.32717 0.33001 0.34138 0.34340 0.34448 0.34705 0.37082 0.37729 0.49810 0.91020</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.86221391D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00103726 0.00000126 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000300 0.00000268 0.00000268</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="120">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="120">3.57100 2.39781 2.90298 2.95610 2.96570 2.89847 2.07589 2.95760 2.96368 2.90143 2.07659 2.08735 2.08149 2.96733 2.08724 2.08207 2.58036 2.06469 2.06222 1.99584 1.75444 1.75463 2.04745 1.82596 1.99046 2.04989 1.72142 1.75470 2.05992 1.88015 1.97162 2.03810 1.63681 1.98220 1.96549 1.99582 1.95442 1.91664 2.04479 1.88039 1.80935 1.79910 2.00154 1.92694 1.97007 1.97163 1.80741 1.79960 1.95786 1.96304 1.87772 2.17587 2.22560 1.87217 2.17442 2.23222 0.05727 -1.95931 2.28124 -1.00195 1.06917 -3.02154 0.86898 2.94010 -1.15061 3.11325 -1.09881 1.09366 -1.48470 0.57623 2.67144 2.98471 -1.23755 0.85766 0.72195 2.78288 -1.40509 -0.57632 2.65519 1.23732 -1.81436 -2.81900 0.41250 1.04719 -1.01271 3.07609 -0.87206 -2.93196 1.15685 -3.10914 1.11415 -1.08023 -2.84306 -0.71001 1.40620 -1.02713 1.10592 -3.06106 1.25004 -2.90010 -0.78389 0.58290 -2.65233 -1.20939 1.83857 2.83415 -0.40107 -1.89559 2.25559 0.14290 2.21477 0.08277 -2.02992 0.06900 -2.06300 2.10749 -0.00419 -3.04808 3.04416 0.00027</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="120">-0.00027 0.00092 -0.00032 -0.00006 0.00000 0.00006 0.00000 0.00002 -0.00006 0.00004 0.00001 0.00006 -0.00002 0.00003 0.00004 0.00002 0.00005 0.00003 0.00004 -0.00034 -0.00005 0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00004 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00001 -0.00001 0.00002 0.00003 0.00000 0.00001 0.00001 -0.00004 -0.00001 0.00002 0.00002 0.00004 -0.00001 -0.00004 -0.00003 0.00000 0.00003 -0.00003 -0.00003 0.00004 -0.00002 0.00003 0.00000 0.00000 -0.00004 -0.00001 -0.00002 -0.00006 -0.00003 -0.00004 0.00000 0.00002 0.00001 0.00003 0.00006 0.00003 0.00002 0.00004 0.00002 0.00000 0.00002 0.00000 0.00004 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00004 0.00001 -0.00001 0.00004 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00004 -0.00002 0.00005 0.00008 0.00001 0.00001 0.00004 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00005 -0.00002 -0.00005 0.00002 0.00003 0.00000 0.00007 -0.00001 -0.00003 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="120">-0.00018 0.00001 -0.00014 -0.00015 0.00018 0.00012 0.00005 -0.00014 -0.00022 -0.00018 0.00011 0.00018 0.00003 0.00034 -0.00016 0.00000 0.00014 0.00025 0.00026 -0.00026 -0.00071 0.00039 0.00051 0.00007 -0.00045 0.00014 -0.00027 0.00040 0.00052 0.00000 -0.00046 -0.00015 0.00015 -0.00013 -0.00030 -0.00020 -0.00005 0.00045 0.00030 0.00020 0.00024 -0.00016 -0.00030 -0.00030 0.00063 0.00034 0.00060 0.00014 -0.00088 -0.00087 0.00022 -0.00012 -0.00015 -0.00023 -0.00002 0.00011 -0.00418 -0.00430 -0.00416 -0.00104 -0.00123 -0.00098 -0.00105 -0.00124 -0.00098 -0.00023 -0.00042 -0.00017 0.00096 0.00126 0.00062 0.00075 0.00105 0.00041 0.00084 0.00114 0.00050 0.00127 0.00177 0.00065 0.00116 0.00021 0.00071 0.00037 0.00050 0.00009 0.00034 0.00047 0.00007 -0.00013 0.00000 -0.00041 -0.00010 0.00074 -0.00069 0.00024 0.00107 -0.00035 -0.00033 0.00051 -0.00092 0.00039 -0.00119 0.00053 -0.00105 0.00129 -0.00028 0.00017 -0.00085 0.00058 -0.00019 -0.00121 0.00022 0.00041 -0.00062 0.00082 -0.00100 0.00064 -0.00153 0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="120">-0.00123 0.00098 -0.00132 -0.00016 0.00024 -0.00001 0.00000 -0.00006 0.00036 -0.00003 0.00002 -0.00002 -0.00002 0.00069 0.00019 0.00004 0.00008 0.00001 -0.00001 -0.00065 0.00015 0.00013 -0.00019 -0.00012 -0.00003 0.00008 0.00031 0.00022 -0.00016 -0.00021 -0.00016 0.00005 -0.00006 -0.00003 0.00000 0.00014 0.00004 -0.00008 0.00042 0.00000 0.00020 -0.00007 -0.00026 -0.00034 0.00039 0.00004 0.00050 -0.00030 -0.00060 -0.00005 0.00002 0.00012 -0.00008 -0.00015 0.00031 -0.00009 0.00743 0.00727 0.00755 -0.00008 0.00004 -0.00010 -0.00013 -0.00002 -0.00015 -0.00004 0.00007 -0.00006 0.00003 0.00021 -0.00039 -0.00013 0.00005 -0.00055 -0.00012 0.00006 -0.00054 0.00000 -0.00066 0.00017 -0.00049 0.00009 -0.00057 0.00002 0.00004 0.00000 0.00010 0.00013 0.00009 -0.00004 -0.00001 -0.00005 0.00013 0.00019 -0.00036 0.00043 0.00049 -0.00006 0.00021 0.00027 -0.00029 -0.00012 0.00068 -0.00047 0.00032 -0.00012 0.00067 0.00050 0.00020 0.00113 0.00005 -0.00025 0.00068 0.00057 0.00027 0.00120 0.00006 -0.00079 0.00076 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="120">-0.00142 0.00098 -0.00146 -0.00031 0.00041 0.00010 0.00005 -0.00020 0.00013 -0.00020 0.00013 0.00016 0.00001 0.00103 0.00003 0.00005 0.00022 0.00026 0.00024 -0.00091 -0.00056 0.00051 0.00032 -0.00004 -0.00048 0.00022 0.00005 0.00062 0.00036 -0.00021 -0.00062 -0.00010 0.00010 -0.00016 -0.00030 -0.00006 -0.00001 0.00037 0.00072 0.00020 0.00045 -0.00022 -0.00055 -0.00065 0.00101 0.00037 0.00111 -0.00016 -0.00148 -0.00093 0.00024 0.00000 -0.00023 -0.00038 0.00029 0.00001 0.00325 0.00296 0.00339 -0.00112 -0.00120 -0.00107 -0.00118 -0.00125 -0.00113 -0.00028 -0.00035 -0.00023 0.00099 0.00146 0.00023 0.00063 0.00110 -0.00013 0.00072 0.00119 -0.00004 0.00127 0.00112 0.00082 0.00067 0.00030 0.00015 0.00038 0.00054 0.00009 0.00045 0.00060 0.00016 -0.00017 -0.00002 -0.00046 0.00003 0.00093 -0.00105 0.00067 0.00156 -0.00041 -0.00012 0.00078 -0.00120 0.00027 -0.00051 0.00005 -0.00073 0.00117 0.00039 0.00067 -0.00065 0.00171 -0.00014 -0.00146 0.00090 0.00099 -0.00034 0.00202 -0.00094 -0.00014 -0.00077 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="120">3.56958 2.39880 2.90152 2.95579 2.96611 2.89857 2.07594 2.95740 2.96381 2.90123 2.07672 2.08751 2.08151 2.96836 2.08727 2.08212 2.58058 2.06495 2.06246 1.99494 1.75388 1.75515 2.04777 1.82591 1.98998 2.05011 1.72146 1.75532 2.06028 1.87994 1.97100 2.03800 1.63691 1.98204 1.96519 1.99576 1.95440 1.91701 2.04550 1.88059 1.80979 1.79887 2.00099 1.92629 1.97108 1.97201 1.80852 1.79944 1.95638 1.96211 1.87796 2.17587 2.22537 1.87180 2.17471 2.23223 0.06052 -1.95635 2.28464 -1.00308 1.06797 -3.02262 0.86780 2.93885 -1.15174 3.11298 -1.09916 1.09344 -1.48371 0.57769 2.67167 2.98533 -1.23645 0.85753 0.72267 2.78408 -1.40513 -0.57505 2.65631 1.23814 -1.81369 -2.81870 0.41265 1.04757 -1.01217 3.07619 -0.87161 -2.93136 1.15700 -3.10931 1.11413 -1.08069 -2.84303 -0.70908 1.40515 -1.02647 1.10748 -3.06147 1.24992 -2.89932 -0.78509 0.58317 -2.65283 -1.20934 1.83784 2.83533 -0.40068 -1.89492 2.25494 0.14461 2.21463 0.08131 -2.02903 0.06999 -2.06334 2.10951 -0.00513 -3.04823 3.04339 0.00030</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">0.000915 0.000101 0.006821 0.001038</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">-2.172931e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 2 3 4 4 4 4 5 5 5 5 6 6 7 7 8 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">8 3 7 6 7 9 11 6 8 10 12 13 14 8 15 16 10 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.8897 1.2689 1.5362 1.5643 1.5694 1.5338 1.0985 1.5651 1.5683 1.5354 1.0989 1.1046 1.1015 1.5702 1.1045 1.1018 1.3655 1.0926 1.0913</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">-DE/DX =   -0.0003|-DE/DX =    0.0009|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">2 6 6 6 7 7 9 6 6 6 8 8 10 4 4 4 5 5 13 3 3 3 4 4 8 1 1 1 5 5 7 4 4 10 5 5 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">7 7 9 11 9 11 11 8 10 12 10 12 12 5 13 14 13 14 14 4 8 15 8 15 15 5 7 16 7 16 16 10 17 17 9 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">114.3534 100.5218 100.5332 117.3103 104.6196 114.0449 117.45 98.63 100.5368 118.0245 107.7248 112.9656 116.7743 93.7825 113.5718 112.6143 114.3522 111.9798 109.8155 117.1576 107.7386 103.6679 103.0807 114.6799 110.4055 112.877 112.9663 103.5571 103.1093 112.1769 112.4739 107.5855 124.6679 127.5174 107.2677 124.5851 127.8967</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">2 2 2 7 7 7 9 9 9 11 11 11 6 6 6 9 9 9 11 11 11 6 6 7 7 11 11 8 8 8 10 10 10 12 12 12 6 6 6 10 10 10 12 12 12 6 6 8 8 12 12 3 3 3 4 4 4 15 15 15 4 4 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">4 8 15 5 13 14 5 13 14 5 13 14 3 8 15 3 8 15 3 8 15 10 17 10 17 10 17 4 13 14 4 13 14 4 13 14 1 7 16 1 7 16 1 7 16 9 18 9 18 9 18 1 5 16 1 5 16 1 5 16 5 18 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">3.2812 -112.2602 130.7055 -57.4077 61.2589 -173.1216 49.7889 168.4555 -65.925 178.3762 -62.9572 62.6623 -85.067 33.0157 153.0624 171.0111 -70.9063 49.1404 41.3648 159.4474 -80.5059 -33.0204 152.1312 70.893 -103.9553 -161.5169 23.6348 59.9993 -58.0243 176.2472 -49.9655 -167.9891 66.2824 -178.1405 63.8359 -61.8927 -162.8956 -40.6808 80.5692 -58.8504 63.3644 -175.3856 71.6219 -166.1633 -44.9133 33.3977 -151.9671 -69.2928 105.3425 162.3851 -22.9797 -108.6093 129.2359 8.1877 126.8969 4.7421 -116.3061 3.9536 -118.2012 120.7505 -0.24 -174.6422 174.4175</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-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 =    0.0001|-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 =    0.0001|-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 =    0.0001|-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</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="0.447146"
                                 y3="2.532481"
                                 z3="-0.476695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.646148"
                                 y3="-1.147862"
                                 z3="0.279385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.148049"
                                 y3="-0.07595"
                                 z3="0.260419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.113542"
                                 y3="-1.2181"
                                 z3="-0.318698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.340649"
                                 y3="0.303115"
                                 z3="0.846393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.734972"
                                 y3="-1.115084"
                                 z3="1.113528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.78955"
                                 y3="0.068591"
                                 z3="-0.342061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.039521"
                                 y3="1.088442"
                                 z3="0.496194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.336633"
                                 y3="-0.865563"
                                 z3="-1.167554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.059867"
                                 y3="0.039061"
                                 z3="-0.481275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.413224"
                                 y3="-2.144063"
                                 z3="-0.565349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.943798"
                                 y3="0.749948"
                                 z3="1.641105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.006143"
                                 y3="-1.155503"
                                 z3="1.929963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.494695"
                                 y3="-1.880905"
                                 z3="1.314712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.945362"
                                 y3="0.423107"
                                 z3="-1.393718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.498394"
                                 y3="1.448027"
                                 z3="1.397271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.506575"
                                 y3="-1.292664"
                                 z3="-2.134692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.963885"
                                 y3="0.548722"
                                 z3="-0.748128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                        </bondArray>
                        <formula concise="C7H8ClNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">149.534</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H8ClNO/c8-6-4-1-2-5(3-4)7(6)9-10/h1-2,4-7H,3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,6,5,4,8,7,1,3,2/CRV:1.3,2.3,9.2,10.1/rA:18ClO1N2CCCCCC3C3HHHHHHHH/rB:;s2;;;s4s5;s3s4;s1s5s7;s4;s5s9;s4;s5;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 4.866729 0.000000 3.752637 1.182141 0.000000 3.768702 2.824628 2.598976 0.000000 2.742076 4.280348 3.557818 2.275373 0.000000 3.989534 3.482649 3.181101 1.564627 1.565086 0.000000 2.760126 2.304975 1.493115 1.572162 2.450545 2.417435 0.000000 1.788273 3.501554 2.489350 2.447379 1.559587 2.391711 1.558886 0.000000 3.579829 4.246866 3.847805 1.529964 2.328477 2.372255 2.464698 2.875533 0.000000 2.969517 4.912633 4.274330 2.322728 1.532874 2.372929 2.852969 2.477588 1.346251 0.000000 4.755855 2.586879 2.822871 1.093493 3.325322 2.279425 2.255508 3.432337 2.249269 3.299891 0.000000 3.146819 5.150104 4.396773 3.326241 1.093168 2.284282 3.445052 2.247592 3.296527 2.241278 4.335815 0.000000 4.425801 3.123958 2.931442 2.252094 2.254462 1.095167 2.700671 2.663099 3.383619 3.385090 2.716561 2.732890 0.000000 4.876933 4.330801 4.199879 2.239402 2.238972 1.097331 3.429753 3.406541 2.686549 2.689100 2.691475 2.688794 1.766502 0.000000 2.688767 2.856552 2.105156 2.229463 3.202865 3.387600 1.120688 2.232584 2.630460 3.164087 2.749496 4.202882 3.800556 4.312533 0.000000 2.362591 3.549811 2.517201 3.229125 2.235256 2.858538 2.238949 1.109321 3.911311 3.472581 4.094172 2.551680 2.704937 3.880851 3.006636 0.000000 4.301520 4.805605 4.535772 2.289964 3.385397 3.343328 3.215390 3.839723 1.070818 2.193949 2.621707 4.315098 4.334920 3.499222 3.083003 4.899597 0.000000 3.216046 5.950349 5.247785 3.380906 2.288605 3.346949 3.805744 3.223591 2.196376 1.071547 4.323120 2.605668 4.338755 3.509546 3.964187 4.171194 2.727089 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6351462 1.1247420 0.8145922</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="36">-9.92806 -9.92638 -9.91298 -9.90958 -9.90852 -9.17306 -6.99844 -6.98492 -6.98474 -1.13213 -0.84791 -0.77865 -0.73595 -0.67004 -0.64848 -0.60183 -0.53809 -0.51690 -0.49025 -0.48694 -0.45903 -0.44852 -0.42706 -0.40578 -0.39599 -0.37294 -0.34373 -0.34168 -0.33649 -0.32637 -0.31651 -0.30296 -0.26093 -0.25468 -0.22777 -0.17287</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="83">-0.13608 -0.03851 0.00090 0.07099 0.08805 0.09742 0.11025 0.12196 0.12554 0.13266 0.14659 0.15157 0.15978 0.16941 0.18638 0.20350 0.21470 0.21937 0.24826 0.26625 0.27153 0.27780 0.30196 0.30547 0.31733 0.33935 0.35194 0.35895 0.37966 0.38839 0.40607 0.41060 0.42478 0.42990 0.43882 0.45103 0.47144 0.50301 0.52486 0.54418 0.55966 0.56737 0.58594 0.61255 0.62340 0.64778 0.66789 0.69884 0.72370 0.74970 0.78147 0.81692 0.89414 0.93266 0.97360 0.98653 1.00094 1.02033 1.04068 1.11796 1.15709 1.18364 1.20546 1.21190 1.28153 1.35078 1.38467 1.46153 1.62410 5.90773 5.92530 5.93288 8.74843 22.39279 22.52414 22.56569 22.58234 22.63492 22.64064 22.70113 31.37458 41.45916 217.64059</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="124">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="124">-100.69216 -18.83582 -14.11403 -9.97091 -9.94892 -9.92806 -9.92638 -9.91298 -9.90958 -9.90852 -9.17306 -6.99844 -6.98492 -6.98474 -1.13213 -0.84791 -0.77865 -0.73595 -0.67004 -0.64848 -0.60183 -0.53809 -0.51690 -0.49025 -0.48694 -0.45903 -0.44852 -0.42706 -0.40578 -0.39599 -0.37294 -0.34373 -0.34168 -0.33649 -0.32637 -0.31651 -0.30296 -0.26093 -0.25468 -0.22777 -0.17287 -0.13608 -0.03851 0.00090 0.07099 0.08805 0.09742 0.11025 0.12196 0.12554 0.13266 0.14659 0.15157 0.15978 0.16941 0.18638 0.20350 0.21470 0.21937 0.24826 0.26625 0.27153 0.27780 0.30196 0.30547 0.31733 0.33935 0.35194 0.35895 0.37966 0.38839 0.40607 0.41060 0.42478 0.42990 0.43882 0.45103 0.47144 0.50301 0.52486 0.54418 0.55966 0.56737 0.58594 0.61255 0.62340 0.64778 0.66789 0.69884 0.72370 0.74970 0.78147 0.81692 0.89414 0.93266 0.97360 0.98653 1.00094 1.02033 1.04068 1.11796 1.15709 1.18364 1.20546 1.21190 1.28153 1.35078 1.38467 1.46153 1.62410 5.90773 5.92530 5.93288 8.74843 22.39279 22.52414 22.56569 22.58234 22.63492 22.64064 22.70113 31.37458 41.45916 217.64059</array>
                     <matrix cols="124"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="124">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="124">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="124">0.74381 1.22406 0.97393 1.01145 1.08196 0.92393 1.80172 1.79046 1.79658 0.22748 0.22829 0.22786 0.90942 0.76762 0.84493 0.94254 0.68406 0.82031 1.13260 0.85893 0.99145 0.89095 1.26146 1.09947 0.98333 0.38012 0.20158 0.33475 1.16023 0.82970 0.94873 0.81356 0.95014 1.04904 0.76396 0.15658 0.08088 0.19233 1.17434 0.81412 0.72607 0.62022 0.87024 0.89421 0.85388 0.08877 0.19513 0.02155 1.17437 0.81410 0.72802 0.58481 0.86129 0.85403 0.89646 0.06450 0.07408 0.13161 1.17436 0.81412 0.72873 0.64946 0.90405 0.86521 0.87464 0.26300 0.13864 0.11581 1.17443 0.81388 0.74353 0.58511 0.80792 0.88592 0.89434 0.03958 0.07075 0.20875 1.17445 0.81398 0.72551 0.75548 0.90116 0.79173 0.87861 0.15140 0.07125 0.23436 1.17443 0.81410 0.75476 0.50683 0.83721 0.84418 0.91674 0.06825 0.14943 0.16776 1.17444 0.81410 0.75603 0.50141 0.89139 0.84129 0.85759 0.18079 0.14575 0.04879 0.51678 0.19685 0.51937 0.20999 0.51923 0.25148 0.51463 0.22278 0.49792 0.18055 0.50724 0.17083 0.52200 0.21832 0.52153 0.21314</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.1252 -1.2317 0.1134</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4590</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-71.3141 -70.4813 -60.5043</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.4627 2.6052 2.1867</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.8809 -3.0481 6.9290 -1.4627 2.6052 2.1867</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">2.7805 -56.5092 3.2945 -5.6047 -4.5662 -5.8169 -8.2487 -16.3899 2.2987 0.1136</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-860.8841 -822.7071 -265.8579 -63.5740 50.4271 -70.5941 33.5143 29.8512 41.3891 -284.9091 -171.0951 -169.6063 12.0660 12.1577 -23.6577</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="0.39316"
                                 y3="2.703284"
                                 z3="-0.411433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.480687"
                                 y3="-1.157247"
                                 z3="0.658974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.192984"
                                 y3="-0.036576"
                                 z3="0.138065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.116192"
                                 y3="-1.242283"
                                 z3="-0.349435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.33333"
                                 y3="0.279245"
                                 z3="0.843506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.687564"
                                 y3="-1.122807"
                                 z3="1.101874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.764121"
                                 y3="0.055109"
                                 z3="-0.418562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.032339"
                                 y3="1.072932"
                                 z3="0.473262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.36658"
                                 y3="-0.905961"
                                 z3="-1.171608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.097498"
                                 y3="0.000722"
                                 z3="-0.458738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.424398"
                                 y3="-2.164075"
                                 z3="-0.60397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.901429"
                                 y3="0.744581"
                                 z3="1.660987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.091325"
                                 y3="-1.128168"
                                 z3="1.885068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.445123"
                                 y3="-1.891107"
                                 z3="1.323397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.905762"
                                 y3="0.462705"
                                 z3="-1.435307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.533724"
                                 y3="1.383338"
                                 z3="1.366093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.562094"
                                 y3="-1.270588"
                                 z3="-2.182831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.004392"
                                 y3="0.522696"
                                 z3="-0.768541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                        </bondArray>
                        <formula concise="C7H8ClNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">149.534</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H8ClNO/c8-6-4-1-2-5(3-4)7(6)9-10/h1-2,4-7H,3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,6,5,4,8,7,1,3,2/CRV:1.3,2.3,9.2,10.1/rA:18ClO1N2CCCCCC3C3HHHHHHHH/rB:;s2;;;s4s5;s3s4;s1s5s7;s4;s5s9;s4;s5;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 4.930362 0.000000 3.807482 1.268867 0.000000 3.955762 2.787096 2.650223 0.000000 2.886998 4.079741 3.610024 2.284640 0.000000 4.125015 3.199244 3.225892 1.564301 1.565093 0.000000 2.890014 2.361671 1.536193 1.569380 2.458120 2.409689 0.000000 1.889689 3.365039 2.509068 2.458471 1.568310 2.376077 1.570242 0.000000 3.814717 4.267978 3.891217 1.533803 2.338056 2.382605 2.455732 2.898588 0.000000 3.195441 4.852829 4.331951 2.341491 1.535373 2.384480 2.862417 2.506619 1.365466 0.000000 4.939297 2.614776 2.864396 1.098512 3.339852 2.287051 2.252679 3.441983 2.261121 3.326770 0.000000 3.225883 4.880975 4.437760 3.343126 1.098885 2.296348 3.450369 2.238750 3.321738 2.254995 4.358873 0.000000 4.493181 2.685740 2.942883 2.247017 2.257278 1.104577 2.675726 2.617887 3.393837 3.399819 2.716496 2.743806 0.000000 5.022419 4.048703 4.252073 2.232800 2.225583 1.101478 3.420955 3.391787 2.683604 2.679668 2.698956 2.696114 1.805055 0.000000 2.784907 3.080690 2.093257 2.265059 3.200028 3.389664 1.104522 2.212475 2.665768 3.191658 2.796928 4.188891 3.770819 4.321752 0.000000 2.400202 3.277995 2.505464 3.203016 2.231145 2.800379 2.236575 1.101784 3.910495 3.487831 4.059217 2.534747 2.602444 3.826180 2.972174 0.000000 4.505099 4.942953 4.583662 2.335118 3.407790 3.402342 3.206461 3.858376 1.092589 2.208027 2.690218 4.353273 4.393391 3.562635 3.106993 4.902105 0.000000 3.420676 5.911523 5.305416 3.410645 2.334612 3.402032 3.813504 3.267711 2.210419 1.091280 4.359177 2.677380 4.398915 3.554430 3.967049 4.220857 2.701168 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5553613 1.1082170 0.7863438</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= 124 124 124 124 124 MxSgAt= 18 MxSgA2= 18.</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 3240 NPrTT= 16164 LenC2= 3115 LenP2D= 11206.</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= 124 RedAO= T EigKep= 2.04D-03 NBF= 124</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124</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= 124 124 124 124 124 MxSgAt= 18 MxSgA2= 18.</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">-860.680603180341</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.650896589296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.029706591045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.869863342354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.781033246942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.869944232715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080890361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.369130667799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.500813564917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.034787614773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.665656946974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.163814649430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.870972965343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.629566586182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.465751936752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.774270027954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.144703441772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.818819896914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044549868961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.829898056467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011078159552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.831786744599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001888688132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.831829324623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042580024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.831833822925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004498303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.831835461333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001638408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.831835770689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000309356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.831835810035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.831835813587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.831835814091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.831835814145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.831835814129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</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">-860.831835814</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.582865673295e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.263429227900e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.265399182920e+02</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=31089330.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       66202 IEndB=       66202 NGot=   939524096 MDV=   909422770</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   909422770 LenY=   909406953</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=   7750 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">8.36123579e-01 -4.84592371e-01 4.46123814e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="18">17 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004864849 0.038360239 -0.017386108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.048053854 -0.119393779 -0.000669500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027162684 0.125114203 0.008843640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002433360 -0.003155228 0.002407035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003299963 -0.010434921 0.002612524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000656 0.002570329 -0.002041657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019563797 -0.009534168 -0.010135462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005989543 -0.017997418 0.014330821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010500131 -0.009775762 0.004279428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005500691 0.003102071 0.012608907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002610614 -0.002517482 -0.001653376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000908959 0.003270601 0.002495365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007087125 0.002567021 0.004505069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003721552 -0.001117633 -0.002587012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002280851 -0.000125276 0.009458999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000043415 -0.004017933 -0.004477023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004318661 -0.002506666 -0.015217903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011303457 0.005591803 -0.007373746</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.125114203</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.026277877</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">-860.850768788992</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.850793371097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024582105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.850783138899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010232198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.850795085181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011946282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.850795758039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000672858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.850795771640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.850795780003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.850795780272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.850795780317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.850795780321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-860.850795780</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.576697213647e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.242622796205e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.165412638011e+02</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=31088898.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       66202 IEndB=       66202 NGot=   939524096 MDV=   909422770</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   909422770 LenY=   909406953</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=   7750 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="124">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="124">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="124">-100.693305 -18.832412 -14.117946 -9.985234 -9.955726 -9.937315 -9.932083 -9.918773 -9.917735 -9.917608 -9.172131 -6.997818 -6.984346 -6.984059 -1.064861 -0.842765 -0.764766 -0.729894 -0.674647 -0.652821 -0.608091 -0.540187 -0.520449 -0.488517 -0.484877 -0.452469 -0.440603 -0.412252 -0.394399 -0.380431 -0.371001 -0.343261 -0.339310 -0.334570 -0.329976 -0.318242 -0.307209 -0.262552 -0.258077 -0.232295 -0.191113 -0.154482 -0.046846 -0.035356 0.061420 0.081983 0.092246 0.106808 0.114681 0.119398 0.127005 0.136065 0.145489 0.150048 0.161984 0.176967 0.194322 0.200298 0.210950 0.225361 0.249958 0.267935 0.275838 0.300620 0.305839 0.315047 0.330603 0.341058 0.359404 0.363478 0.381038 0.398728 0.405113 0.419495 0.431884 0.436903 0.446884 0.462881 0.494710 0.509850 0.540438 0.550582 0.565035 0.586595 0.615926 0.637233 0.641510 0.653805 0.708918 0.731308 0.753097 0.765741 0.839849 0.887064 0.930826 0.953368 0.984489 1.009949 1.029500 1.035462 1.104105 1.146272 1.175492 1.192464 1.216755 1.272288 1.325053 1.366987 1.448040 1.573772 5.904894 5.918326 5.928861 8.712841 22.384010 22.518269 22.558346 22.575437 22.624106 22.636094 22.683477 31.352521 41.425258 217.595224</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="124">137.017029 29.116833 22.047881 15.959178 15.955515 15.958173 15.957982 15.955497 15.956653 15.956699 21.398178 20.479584 20.497143 20.497508 2.630684 1.398263 2.378837 2.025034 1.697608 1.715705 2.084936 1.454429 1.640807 1.184226 1.282994 1.289713 1.761552 1.661886 1.394138 1.661961 1.580139 1.468076 1.578459 1.462455 1.346045 1.599670 1.456971 2.188647 2.323338 1.446035 2.368399 2.498060 1.501396 2.422682 1.476931 1.507820 1.460641 1.204787 1.216390 1.221046 1.406172 1.684707 1.698831 1.438662 1.437412 1.646775 1.615468 1.955575 1.532056 1.812946 1.407977 1.212463 1.492772 1.407355 1.350304 1.571386 1.741591 1.832387 1.648267 2.029223 1.851119 1.807169 2.321012 2.393468 2.070980 2.165468 2.112453 2.126016 2.164844 2.011810 1.934332 2.164081 2.145441 1.830686 1.872807 2.287033 3.156452 2.657168 2.522454 2.715769 2.751709 3.034185 2.708852 3.149538 2.960212 3.023042 3.090354 3.249195 3.082947 3.204897 3.167905 2.792299 2.734421 2.811218 2.828448 2.866470 2.926568 3.425678 2.996923 4.933488 16.524683 16.528716 16.559662 34.791891 57.407452 57.406831 57.421148 57.414259 57.383198 57.370934 57.384982 80.070608 105.847766 561.784309</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.576697213647D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT813.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-19T16:03:19.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl O N C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.000409 -0.134640 0.054864 -0.258522 -0.183253 -0.528011 -0.224202 -0.497921 -0.233696 -0.211579 0.286374 0.270641 0.229299 0.262592 0.321528 0.321928 0.259672 0.265335</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="36">-9.93731 -9.93208 -9.91877 -9.91774 -9.91761 -9.17213 -6.99782 -6.98435 -6.98406 -1.06486 -0.84276 -0.76477 -0.72989 -0.67465 -0.65282 -0.60809 -0.54019 -0.52045 -0.48852 -0.48488 -0.45247 -0.44060 -0.41225 -0.39440 -0.38043 -0.37100 -0.34326 -0.33931 -0.33457 -0.32998 -0.31824 -0.30721 -0.26255 -0.25808 -0.23229 -0.19111</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="83">-0.15448 -0.04685 -0.03536 0.06142 0.08198 0.09225 0.10681 0.11468 0.11940 0.12701 0.13607 0.14549 0.15005 0.16198 0.17697 0.19432 0.20030 0.21095 0.22536 0.24996 0.26794 0.27584 0.30062 0.30584 0.31505 0.33060 0.34106 0.35940 0.36348 0.38104 0.39873 0.40511 0.41949 0.43188 0.43690 0.44688 0.46288 0.49471 0.50985 0.54044 0.55058 0.56503 0.58659 0.61593 0.63723 0.64151 0.65380 0.70892 0.73131 0.75310 0.76574 0.83985 0.88706 0.93083 0.95337 0.98449 1.00995 1.02950 1.03546 1.10411 1.14627 1.17549 1.19246 1.21676 1.27229 1.32505 1.36699 1.44804 1.57377 5.90489 5.91833 5.92886 8.71284 22.38401 22.51827 22.55835 22.57544 22.62411 22.63609 22.68348 31.35252 41.42526 217.59522</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="124">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="124">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="124">-100.69331 -18.83241 -14.11795 -9.98523 -9.95573 -9.93731 -9.93208 -9.91877 -9.91774 -9.91761 -9.17213 -6.99782 -6.98435 -6.98406 -1.06486 -0.84276 -0.76477 -0.72989 -0.67465 -0.65282 -0.60809 -0.54019 -0.52045 -0.48852 -0.48488 -0.45247 -0.44060 -0.41225 -0.39440 -0.38043 -0.37100 -0.34326 -0.33931 -0.33457 -0.32998 -0.31824 -0.30721 -0.26255 -0.25808 -0.23229 -0.19111 -0.15448 -0.04685 -0.03536 0.06142 0.08198 0.09225 0.10681 0.11468 0.11940 0.12701 0.13607 0.14549 0.15005 0.16198 0.17697 0.19432 0.20030 0.21095 0.22536 0.24996 0.26794 0.27584 0.30062 0.30584 0.31505 0.33060 0.34106 0.35940 0.36348 0.38104 0.39873 0.40511 0.41949 0.43188 0.43690 0.44688 0.46288 0.49471 0.50985 0.54044 0.55058 0.56503 0.58659 0.61593 0.63723 0.64151 0.65380 0.70892 0.73131 0.75310 0.76574 0.83985 0.88706 0.93083 0.95337 0.98449 1.00995 1.02950 1.03546 1.10411 1.14627 1.17549 1.19246 1.21676 1.27229 1.32505 1.36699 1.44804 1.57377 5.90489 5.91833 5.92886 8.71284 22.38401 22.51827 22.55835 22.57544 22.62411 22.63609 22.68348 31.35252 41.42526 217.59522</array>
                        <matrix cols="124"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="124">0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11685 -0.00118 0.00001 0.00000 0.00008 0.00745 0.02709 -0.01251 0.01145 -0.00854 0.01073 -0.00493 0.00034 0.00208 -0.00123 -0.00701 -0.00297 0.00096 0.00357 -0.00304 0.00034 -0.00171 0.00287 -0.00115 0.00000 0.00037 0.00053 0.00024 -0.00002 -0.00069 -0.00025 0.00037 -0.00138 -0.00934 -0.00031 -0.00148 -0.00122 0.00150 -0.00022 -0.00127 0.00112 0.00117 0.00096 -0.00329 0.00109 -0.00166 0.00069 0.00270 -0.00114 0.00222 -0.00471 0.00183 -0.00192 0.00083 -0.00469 -0.00446 0.00074 0.00300 0.00054 -0.00629 0.00160 -0.00218 -0.00250 -0.00124 -0.00333 0.00424 -0.00113 -0.00298 0.00657 -0.00078 0.00059 0.00121 0.00920 -0.00305 0.00290 0.00697 -0.00022 -0.00824 -0.00421 0.00048 0.00592 -0.00276 -0.00063 0.01597 0.00444 0.01271 -0.00041 -0.00707 0.00351 -0.00055 -0.01105 -0.00172 0.00192 0.00032 0.00702 -0.00140 0.00533 -0.00040 0.00292 -0.00264 -0.00118 0.00196 0.00432 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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="124">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="124">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="124">0.74383 1.22403 0.97423 1.01165 1.08386 0.92677 1.80188 1.78729 1.79822 0.22777 0.22891 0.22805 0.90786 0.72230 0.86163 0.96614 0.67409 0.87917 1.13277 0.85885 0.99814 0.92015 1.33857 1.02611 0.91314 0.44432 0.22927 0.31224 1.16052 0.82950 0.96348 0.86154 0.99203 0.96764 0.70299 0.21283 0.09405 0.15315 1.17435 0.81412 0.72714 0.61788 0.86867 0.89277 0.85354 0.07951 0.19474 0.02188 1.17438 0.81411 0.72965 0.59248 0.85522 0.85245 0.89681 0.05940 0.06838 0.13978 1.17437 0.81412 0.72866 0.65587 0.90635 0.85875 0.87344 0.26560 0.13651 0.11155 1.17447 0.81387 0.74422 0.60100 0.79007 0.87989 0.90131 0.04017 0.06583 0.20534 1.17460 0.81392 0.72975 0.77163 0.88553 0.75158 0.87166 0.14467 0.07436 0.22212 1.17447 0.81410 0.75496 0.52393 0.83018 0.83251 0.91043 0.06646 0.14912 0.15999 1.17448 0.81412 0.75659 0.51540 0.88306 0.83082 0.85564 0.16870 0.14429 0.04984 0.51413 0.20638 0.51612 0.21664 0.51375 0.24848 0.51250 0.22456 0.50657 0.17810 0.51015 0.17817 0.51245 0.23839 0.51233 0.23478</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl O N C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.047677 -0.173556 0.062275 -0.244601 -0.182644 -0.525202 -0.216178 -0.439820 -0.216142 -0.192951 0.279494 0.267239 0.237769 0.262941 0.315329 0.311675 0.249162 0.252885</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">9.40996473e-01 -5.28299240e-01 -1.18884914e-02</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">2.3918 -1.3428 -0.0302</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7431</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-71.7212 -71.3395 -60.6824</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.2431 2.4072 3.3537</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.8068 -3.4252 7.2320 -1.2431 2.4072 3.3537</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">4.3824 -63.1940 -1.1787 -6.8437 -7.6355 -7.6888 -6.6020 -16.8260 -0.7467 -2.8931</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-847.9892 -895.4932 -270.8483 -47.1911 57.3897 -59.5484 35.6904 39.0304 45.1721 -291.9555 -171.0694 -185.2954 19.9382 19.3882 -24.1503</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">-860.8507958</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.775E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.409E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.8302976,-2.5465219,5.3768194,-0.9242087,1.789704,2.4934015</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H8Cl1N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.9409965 -0.5282992 -0.0118885</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="0.39315969"
                        y3="2.70328406"
                        z3="-0.41143325">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000032718 -0.000246216 0.000096003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000082489 -0.000832750 0.000347604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000355187 0.001020588 -0.000512355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000134010 -0.000159007 -0.000036590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000068814 -0.000150179 0.000025075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000125644 0.000060692 -0.000009382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000409321 -0.000199118 0.000381174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000211362 0.000447719 -0.000262836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000027057 0.000034569 0.000002317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000055283 0.000121525 0.000017169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000036061 0.000019386 0.000007610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000004595 0.000021681 0.000005816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000060949 0.000022055 0.000032982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000042707 -0.000007577 -0.000030780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000045715 -0.000030820 -0.000064082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000014123 -0.000088466 0.000050887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000033434 -0.000010633 -0.000023953</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000041241 -0.000023448 -0.000026658</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.48068704"
                        y3="-1.15724697"
                        z3="0.65897416"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.19298384"
                        y3="-0.03657557"
                        z3="0.13806531"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.11619236"
                        y3="-1.24228257"
                        z3="-0.34943484"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.33332963"
                        y3="0.27924505"
                        z3="0.84350649"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.68756396"
                        y3="-1.12280724"
                        z3="1.1018739"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.76412069"
                        y3="0.05510851"
                        z3="-0.41856214"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.03233869"
                        y3="1.07293169"
                        z3="0.47326152"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.36658018"
                        y3="-0.90596101"
                        z3="-1.17160791"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.09749765"
                        y3="0.00072243"
                        z3="-0.45873847"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.4243982"
                        y3="-2.1640751"
                        z3="-0.60396986"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.90142878"
                        y3="0.74458058"
                        z3="1.66098674"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.09132507"
                        y3="-1.12816849"
                        z3="1.88506778"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.44512312"
                        y3="-1.89110718"
                        z3="1.32339709"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.90576166"
                        y3="0.46270505"
                        z3="-1.43530732"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.53372418"
                        y3="1.38333795"
                        z3="1.36609289"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.56209367"
                        y3="-1.27058762"
                        z3="-2.18283138"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.00439196"
                        y3="0.52269642"
                        z3="-0.76854071"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">149.534</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H8ClNO/c8-6-4-1-2-5(3-4)7(6)9-10/h1-2,4-7H,3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,6,5,4,8,7,1,3,2/CRV:1.3,2.3,9.2,10.1/rA:18ClO1N2CCCCCC3C3HHHHHHHH/rB:;s2;;;s4s5;s3s4;s1s5s7;s4;s5s9;s4;s5;s6;s6;s7;s8;s9;s10;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000233452</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">48</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H8ClNO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="0.39316"
                        y3="2.70328"
                        z3="-0.41143"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.48069"
                        y3="-1.15725"
                        z3="0.65897"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.19298"
                        y3="-0.03658"
                        z3="0.13807"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.11619"
                        y3="-1.24228"
                        z3="-0.34944"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.33333"
                        y3="0.27925"
                        z3="0.84351"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.68756"
                        y3="-1.12281"
                        z3="1.10187"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.76412"
                        y3="0.05511"
                        z3="-0.41856"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.03234"
                        y3="1.07293"
                        z3="0.47326"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.36658"
                        y3="-0.90596"
                        z3="-1.17161"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.0975"
                        y3="0.00072"
                        z3="-0.45874"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.4244"
                        y3="-2.16407"
                        z3="-0.60397"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.90143"
                        y3="0.74458"
                        z3="1.66099"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.09133"
                        y3="-1.12817"
                        z3="1.88507"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.44512"
                        y3="-1.89111"
                        z3="1.3234"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.90576"
                        y3="0.46271"
                        z3="-1.43531"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.53372"
                        y3="1.38334"
                        z3="1.36609"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.56209"
                        y3="-1.27059"
                        z3="-2.18283"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.00439"
                        y3="0.5227"
                        z3="-0.76854"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
               </bondArray>
               <formula concise="C7H8ClNO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">149.534</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/C7H8ClNO/c8-6-4-1-2-5(3-4)7(6)9-10/h1-2,4-7H,3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,6,5,4,8,7,1,3,2/CRV:1.3,2.3,9.2,10.1/rA:18ClO1N2CCCCCC3C3HHHHHHHH/rB:;s2;;;s4s5;s3s4;s1s5s7;s4;s5s9;s4;s5;s6;s6;s7;s8;s9;s10;/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-691.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=000233452-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000233452</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">35 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">34.9688527 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">3 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">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">0.001055 0.000252 0.024233 0.004489</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.024993e-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">607.5610047079</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">124</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">284</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">124</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">41</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="0.39316"
                                 y3="2.703284"
                                 z3="-0.411433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.480687"
                                 y3="-1.157247"
                                 z3="0.658974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.192984"
                                 y3="-0.036576"
                                 z3="0.138065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.116192"
                                 y3="-1.242283"
                                 z3="-0.349435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.33333"
                                 y3="0.279245"
                                 z3="0.843506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.687564"
                                 y3="-1.122807"
                                 z3="1.101874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.764121"
                                 y3="0.055109"
                                 z3="-0.418562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.032339"
                                 y3="1.072932"
                                 z3="0.473262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.36658"
                                 y3="-0.905961"
                                 z3="-1.171608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.097498"
                                 y3="0.000722"
                                 z3="-0.458738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.424398"
                                 y3="-2.164075"
                                 z3="-0.60397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.901429"
                                 y3="0.744581"
                                 z3="1.660987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.091325"
                                 y3="-1.128168"
                                 z3="1.885068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.445123"
                                 y3="-1.891107"
                                 z3="1.323397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.905762"
                                 y3="0.462705"
                                 z3="-1.435307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.533724"
                                 y3="1.383338"
                                 z3="1.366093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.562094"
                                 y3="-1.270588"
                                 z3="-2.182831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.004392"
                                 y3="0.522696"
                                 z3="-0.768541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                        </bondArray>
                        <formula concise="C7H8ClNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">149.534</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H8ClNO/c8-6-4-1-2-5(3-4)7(6)9-10/h1-2,4-7H,3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,6,5,4,8,7,1,3,2/CRV:1.3,2.3,9.2,10.1/rA:18ClO1N2CCCCCC3C3HHHHHHHH/rB:;s2;;;s4s5;s3s4;s1s5s7;s4;s5s9;s4;s5;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 4.930362 0.000000 3.807482 1.268867 0.000000 3.955762 2.787095 2.650223 0.000000 2.886998 4.079741 3.610025 2.284640 0.000000 4.125014 3.199244 3.225892 1.564301 1.565093 0.000000 2.890014 2.361671 1.536193 1.569381 2.458120 2.409689 0.000000 1.889689 3.365039 2.509069 2.458472 1.568310 2.376077 1.570243 0.000000 3.814717 4.267978 3.891217 1.533803 2.338055 2.382605 2.455732 2.898588 0.000000 3.195442 4.852829 4.331951 2.341491 1.535372 2.384479 2.862418 2.506619 1.365467 0.000000 4.939297 2.614776 2.864396 1.098511 3.339851 2.287051 2.252680 3.441984 2.261121 3.326770 0.000000 3.225882 4.880975 4.437760 3.343127 1.098885 2.296348 3.450370 2.238750 3.321739 2.254995 4.358874 0.000000 4.493180 2.685741 2.942883 2.247018 2.257278 1.104577 2.675726 2.617887 3.393837 3.399818 2.716496 2.743806 0.000000 5.022419 4.048703 4.252072 2.232800 2.225583 1.101478 3.420956 3.391786 2.683604 2.679667 2.698956 2.696115 1.805055 0.000000 2.784908 3.080689 2.093256 2.265059 3.200028 3.389664 1.104521 2.212475 2.665769 3.191659 2.796928 4.188891 3.770819 4.321752 0.000000 2.400202 3.277995 2.505464 3.203016 2.231145 2.800378 2.236575 1.101783 3.910495 3.487831 4.059217 2.534747 2.602444 3.826179 2.972174 0.000000 4.505099 4.942953 4.583662 2.335118 3.407790 3.402342 3.206461 3.858376 1.092589 2.208027 2.690218 4.353274 4.393391 3.562634 3.106994 4.902105 0.000000 3.420676 5.911523 5.305416 3.410645 2.334612 3.402032 3.813504 3.267711 2.210419 1.091280 4.359177 2.677381 4.398915 3.554430 3.967049 4.220857 2.701168 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H8ClNO</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="-2.140225"
                                 y3="-1.270294"
                                 z3="-0.110941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.782994"
                                 y3="-1.122669"
                                 z3="0.109486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.652466"
                                 y3="-1.578591"
                                 z3="-0.24274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.078464"
                                 y3="0.995567"
                                 z3="-0.503338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.631277"
                                 y3="0.9208"
                                 z3="1.010193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.889707"
                                 y3="1.289582"
                                 z3="1.021445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.607665"
                                 y3="-0.500168"
                                 z3="-0.567217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.508765"
                                 y3="-0.568708"
                                 z3="0.534848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.09162"
                                 y3="1.795111"
                                 z3="-1.09001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.113561"
                                 y3="1.754815"
                                 z3="-0.185294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.075412"
                                 y3="1.169642"
                                 z3="-0.930559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.195189"
                                 y3="1.026777"
                                 z3="1.947381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.508807"
                                 y3="0.649246"
                                 z3="1.674724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.055119"
                                 y3="2.349329"
                                 z3="1.2721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.202908"
                                 y3="-0.814885"
                                 z3="-1.545528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.244214"
                                 y3="-1.248384"
                                 z3="1.360668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.10774"
                                 y3="2.227639"
                                 z3="-2.09321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.126173"
                                 y3="2.145122"
                                 z3="-0.300049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                        </bondArray>
                        <formula concise="C7H8ClNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">149.534</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H8ClNO/c8-6-4-1-2-5(3-4)7(6)9-10/h1-2,4-7H,3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,6,5,4,8,7,1,3,2/CRV:1.3,2.3,9.2,10.1/rA:18ClO1N2CCCCCC3C3HHHHHHHH/rB:;s2;;;s4s5;s3s4;s1s5s7;s4;s5s9;s4;s5;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5553613 1.1082169 0.7863438</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= 3240 NPrTT= 16164 LenC2= 3115 LenP2D= 11206.</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= 124 RedAO= T EigKep= 2.04D-03 NBF= 124</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124</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= 124 124 124 124 124 MxSgAt= 18 MxSgA2= 18.</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">-860.691725081497</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.672981124678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.018743956819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.773925180684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.899055943994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.774007066834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081886150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.378192867935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.395814198899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-859.722594652869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.344401784935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-852.515202440925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">7.207392211945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.978008190150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-6.462805749225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.801173546380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.823165356230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.790553311318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.010620235063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.825752192826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035198881508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.850049969734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024297776908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.850704465838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000654496104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.850768194969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063729130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.850774902660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006707691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.850776386587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001483927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.850776793785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000407198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.850776841691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.850776851945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.850776852636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.850776852678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.850776852675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-860.850776853</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.576698392441e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.242622890569e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.165412697643e+02</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=31089102.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       66406 IEndB=       66406 NGot=   939524096 MDV=   909422566</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   909422566 LenY=   909406749</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=   7750 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=    18.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     19 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=111111111111111111</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= 939523788 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=31083148.</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= 7750 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 0 Test12= 5.97D-15 1.75D-09 XBig12= 2.46D+02 7.08D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 54 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 1 Test12= 5.97D-15 1.75D-09 XBig12= 1.28D+02 4.01D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 2 Test12= 5.97D-15 1.75D-09 XBig12= 5.24D-01 9.82D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 3 Test12= 5.97D-15 1.75D-09 XBig12= 8.66D-04 3.69D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 4 Test12= 5.97D-15 1.75D-09 XBig12= 1.89D-07 5.80D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.97D-15 1.75D-09 XBig12= 6.20D-12 3.76D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 5.97D-15 1.75D-09 XBig12= 8.87D-16 4.87D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 259 with 57 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 88.01 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">108.183 -4.188 84.354 1.768 -0.975 71.478</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">228.805 -9.851 140.818 2.215 -0.118 131.669</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">PT546.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-19T16:05:45.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="41">-100.69330 -18.83242 -14.11795 -9.98524 -9.95572 -9.93731 -9.93208 -9.91877 -9.91773 -9.91760 -9.17213 -6.99782 -6.98435 -6.98406 -1.06487 -0.84276 -0.76477 -0.72989 -0.67465 -0.65282 -0.60809 -0.54019 -0.52045 -0.48851 -0.48488 -0.45247 -0.44060 -0.41225 -0.39440 -0.38043 -0.37100 -0.34326 -0.33931 -0.33457 -0.32997 -0.31824 -0.30721 -0.26255 -0.25808 -0.23229 -0.19112</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="83">-0.15449 -0.04684 -0.03535 0.06142 0.08198 0.09225 0.10682 0.11468 0.11940 0.12701 0.13607 0.14549 0.15005 0.16198 0.17696 0.19432 0.20030 0.21095 0.22536 0.24996 0.26794 0.27584 0.30062 0.30584 0.31506 0.33061 0.34106 0.35939 0.36348 0.38102 0.39872 0.40512 0.41950 0.43187 0.43692 0.44688 0.46289 0.49470 0.50985 0.54044 0.55059 0.56505 0.58660 0.61594 0.63724 0.64151 0.65380 0.70895 0.73132 0.75308 0.76570 0.83985 0.88707 0.93083 0.95337 0.98450 1.00997 1.02950 1.03546 1.10410 1.14626 1.17549 1.19246 1.21676 1.27227 1.32508 1.36699 1.44803 1.57376 5.90490 5.91827 5.92885 8.71284 22.38401 22.51827 22.55835 22.57543 22.62411 22.63609 22.68348 31.35252 41.42525 217.59522</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl O N C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="18">-0.047699 -0.173553 0.062275 -0.244487 -0.182644 -0.525290 -0.216273 -0.439724 -0.216131 -0.192973 0.279494 0.267245 0.237761 0.262953 0.315362 0.311636 0.249157 0.252891</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">Cl O N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.047699 -0.173553 0.062275 0.035007 0.084600 -0.024576 0.099089 -0.128088 0.033026 0.059918</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">-1.72666177e-01 1.06262641e+00 7.35788206e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.08183433e+02 -4.18818088e+00 8.43541841e+01 1.76767922e+00 -9.75343186e-01 7.14779492e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-22.8635 -16.1096 -0.0012 0.0004 0.0014 10.7445 67.0621 97.8528 175.4817</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="48">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="48">66.8640 97.7694 175.4642 194.3641 266.1338 323.6313 365.0898 447.1677 471.8971 607.0872 663.9096 717.0745 750.8180 754.5059 777.7642 844.0161 870.5015 901.8188 905.1733 922.8940 931.2957 948.6955 975.4164 1013.8350 1049.3730 1087.4555 1104.2754 1139.9537 1159.8614 1174.4443 1205.1126 1223.8098 1250.8760 1260.5149 1264.9058 1273.7492 1318.8501 1416.0735 1475.8329 1575.3600 3026.0472 3044.1778 3072.3096 3103.8893 3105.5064 3111.1184 3171.6239 3206.6913</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="48">9.9966 6.0878 7.3921 5.6017 5.6646 7.1234 5.0610 2.3395 2.5991 4.3214 4.7349 2.1068 5.1993 3.7316 3.7166 2.9782 3.0295 3.1038 2.3922 1.6052 2.2629 2.2838 1.8028 1.7712 2.0569 1.1697 1.1192 1.4306 1.4875 1.4318 1.4165 1.2233 1.3594 1.4061 1.5781 1.4738 1.7614 7.3762 1.1025 5.7226 1.0606 1.0843 1.0869 1.0887 1.1037 1.0941 1.0890 1.1086</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="48">0.0263 0.0343 0.1341 0.1247 0.2364 0.4396 0.3975 0.2756 0.3410 0.9384 1.2296 0.6383 1.7269 1.2516 1.3246 1.2500 1.3526 1.4872 1.1548 0.8055 1.1564 1.2111 1.0106 1.0726 1.3345 0.8150 0.8041 1.0953 1.1790 1.1635 1.2121 1.0794 1.2532 1.3163 1.4876 1.4088 1.8051 8.7147 1.4149 8.3676 5.7223 5.9201 6.0448 6.1796 6.2713 6.2394 6.4545 6.7167</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="48">1.2450 3.6845 1.0388 1.5749 6.7026 5.2295 2.8942 2.6698 2.3205 18.2170 9.2876 62.2006 23.2582 17.2648 21.6014 17.7320 18.4697 25.7719 9.1314 6.4410 1.2598 2.0992 1.6602 1.7997 6.5258 2.1812 3.0303 1.5776 7.4351 25.5014 14.3896 9.8320 24.2437 6.6064 9.3594 3.1118 11.1806 109.0336 12.8205 0.3789 25.3105 6.0937 3.7976 30.3325 16.4198 7.1356 4.2562 9.7057</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="18">17 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2592">0.04 -0.04 0.06 -0.27 0.00 0.54 -0.01 0.02 -0.37 -0.01 0.05 -0.12 0.11 -0.04 -0.01 0.10 -0.03 -0.10 -0.02 0.04 -0.21 0.09 -0.02 -0.08 -0.05 0.07 0.00 0.01 0.01 0.08 -0.04 0.07 -0.19 0.17 -0.11 0.04 0.16 -0.06 -0.19 0.11 -0.04 -0.06 -0.13 0.14 -0.19 0.19 -0.04 -0.13 -0.14 0.12 0.03 0.00 0.01 0.18 -0.08 0.17 -0.09 0.09 0.19 0.09 0.14 0.02 0.16 -0.08 -0.09 -0.14 0.12 -0.10 0.08 0.11 -0.08 -0.11 0.01 -0.11 0.00 0.01 -0.09 0.00 -0.17 -0.13 0.01 -0.04 -0.10 0.15 -0.14 -0.05 -0.26 0.24 -0.12 0.16 0.21 -0.06 -0.19 0.12 -0.07 -0.14 0.07 -0.28 0.03 -0.08 -0.20 -0.06 -0.32 -0.14 0.00 -0.06 -0.10 0.29 -0.20 -0.01 0.14 0.05 0.32 0.01 0.17 0.08 -0.12 0.09 -0.08 0.07 -0.06 -0.08 -0.11 -0.04 -0.18 0.08 0.00 -0.06 -0.07 -0.06 -0.08 -0.10 0.23 0.04 0.00 0.12 0.01 -0.13 0.15 -0.15 0.20 -0.16 -0.08 -0.17 -0.15 -0.26 0.10 0.01 -0.21 0.16 0.06 -0.02 -0.11 -0.04 -0.06 -0.09 0.39 0.13 0.04 0.16 0.08 -0.21 -0.01 0.18 0.04 0.07 -0.13 0.02 0.12 -0.04 -0.25 0.02 0.06 0.12 -0.06 -0.06 0.00 -0.13 0.12 0.08 0.10 0.02 0.03 0.08 -0.05 0.03 -0.04 -0.14 -0.03 -0.11 -0.24 -0.11 0.03 0.14 0.18 -0.16 -0.10 -0.06 -0.11 0.22 0.16 -0.27 0.15 0.03 0.05 0.15 0.01 0.06 -0.08 0.01 -0.05 -0.26 -0.08 -0.18 -0.46 -0.24 -0.10 -0.01 0.08 0.15 -0.21 0.05 0.02 0.00 0.23 0.01 0.16 -0.07 0.00 -0.12 -0.09 -0.03 0.00 -0.04 0.14 0.10 -0.14 0.06 -0.04 -0.23 -0.06 0.20 0.03 -0.06 -0.01 0.01 -0.01 0.30 -0.06 0.00 -0.25 -0.07 0.01 -0.01 -0.10 -0.12 -0.01 0.07 0.35 0.02 -0.21 0.13 -0.09 -0.29 -0.06 0.39 0.11 -0.08 -0.04 0.08 -0.12 -0.09 -0.05 0.24 -0.15 0.09 0.31 -0.10 -0.21 -0.09 -0.03 -0.03 -0.05 0.16 0.02 -0.02 0.08 -0.04 0.03 -0.08 0.12 -0.09 0.06 0.08 -0.08 0.03 -0.01 -0.01 0.27 0.09 -0.11 -0.03 -0.08 0.01 0.19 0.06 -0.02 0.10 -0.03 0.03 0.09 -0.12 0.00 -0.16 0.16 -0.23 0.13 0.18 -0.07 0.03 -0.01 0.07 0.51 0.19 0.19 0.12 0.06 0.04 -0.01 0.01 0.06 -0.07 0.01 -0.14 -0.10 -0.05 -0.16 -0.03 -0.10 -0.16 -0.20 -0.01 -0.04 -0.11 -0.04 -0.01 -0.03 -0.02 -0.05 0.09 0.00 -0.07 0.14 -0.02 -0.11 -0.07 0.01 -0.21 -0.09 -0.12 -0.29 -0.39 -0.06 0.03 -0.27 0.12 -0.04 -0.21 -0.01 0.07 0.12 0.08 0.07 0.29 0.09 0.02 0.40 0.06 0.00 -0.01 0.01 0.03 -0.02 0.01 0.00 0.05 0.01 0.02 0.04 0.04 -0.01 0.09 0.02 0.02 -0.13 0.08 0.05 0.08 -0.06 -0.03 0.11 -0.10 -0.07 -0.18 -0.06 -0.01 0.07 0.02 0.00 0.14 0.04 0.00 0.03 0.04 -0.11 -0.39 -0.05 0.26 -0.22 0.30 0.12 0.10 -0.10 0.02 0.12 -0.10 -0.19 -0.57 -0.22 -0.04 -0.04 -0.06 -0.01 -0.01 -0.02 0.05 -0.04 0.02 0.01 0.07 -0.02 -0.02 0.08 -0.05 0.01 0.04 -0.01 0.08 -0.14 -0.03 -0.03 0.05 0.09 -0.04 0.02 0.16 0.01 0.14 -0.01 -0.06 -0.13 -0.10 -0.01 0.00 -0.07 0.04 0.21 -0.01 -0.01 -0.44 -0.23 0.31 -0.25 0.27 -0.14 -0.02 0.16 -0.10 0.02 0.17 0.00 0.20 0.01 -0.15 -0.38 -0.18 -0.01 0.01 0.00 0.03 -0.08 0.01 -0.11 0.27 -0.04 -0.03 0.04 -0.05 -0.01 -0.18 -0.03 -0.07 -0.04 -0.02 0.07 0.11 0.12 0.02 -0.17 0.13 -0.01 -0.11 -0.17 0.15 0.09 0.01 -0.01 0.01 -0.01 -0.06 -0.10 -0.07 0.07 -0.02 -0.12 -0.23 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                         dictRef="cc:polarizability"
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               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="0.39316"
                        y3="2.703284"
                        z3="-0.411433">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000374866 0.001054667 -0.000515233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000305205 -0.000045545 -0.000189265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000157497 -0.000057844 0.000037481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000243439 -0.000169667 -0.000100043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000395627 -0.000208311 0.000354951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000145096 0.000416947 -0.000174508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000184728 0.000048342 0.000092420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000068698 0.000205794 0.000100565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000037392 -0.000001736 0.000017288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000011037 0.000032695 0.000012815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000087847 -0.000019979 0.000039432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000033656 0.000007551 -0.000026838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000031073 -0.000083494 -0.000088694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000019003 -0.000098435 0.000035217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000012080 -0.000014207 -0.000023820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000052943 -0.000002552 -0.000022564</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.480687"
                        y3="-1.157247"
                        z3="0.658974"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.192984"
                        y3="-0.036576"
                        z3="0.138065"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.116192"
                        y3="-1.242283"
                        z3="-0.349435"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.33333"
                        y3="0.279245"
                        z3="0.843506"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.687564"
                        y3="-1.122807"
                        z3="1.101874"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.764121"
                        y3="0.055109"
                        z3="-0.418562"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.032339"
                        y3="1.072932"
                        z3="0.473262"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.36658"
                        y3="-0.905961"
                        z3="-1.171608"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.097498"
                        y3="0.000722"
                        z3="-0.458738"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.424398"
                        y3="-2.164075"
                        z3="-0.60397"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.901429"
                        y3="0.744581"
                        z3="1.660987"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.091325"
                        y3="-1.128168"
                        z3="1.885068"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.445123"
                        y3="-1.891107"
                        z3="1.323397"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.905762"
                        y3="0.462705"
                        z3="-1.435307"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.533724"
                        y3="1.383338"
                        z3="1.366093"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.562094"
                        y3="-1.270588"
                        z3="-2.182831"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.004392"
                        y3="0.522696"
                        z3="-0.768541"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">149.534</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H8ClNO/c8-6-4-1-2-5(3-4)7(6)9-10/h1-2,4-7H,3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,6,5,4,8,7,1,3,2/CRV:1.3,2.3,9.2,10.1/rA:18ClO1N2CCCCCC3C3HHHHHHHH/rB:;s2;;;s4s5;s3s4;s1s5s7;s4;s5s9;s4;s5;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
