<?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-KIMIK2100</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000029863</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.3059"
                        y3="2.2643"
                        z3="-0.1019"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.9287"
                        y3="-0.6704"
                        z3="-0.2972"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.4190"
                        y3="-1.6293"
                        z3="-0.0885"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.4856"
                        y3="0.4994"
                        z3="0.0112"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.8216"
                        y3="0.2027"
                        z3="0.0986"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.1009"
                        y3="0.2085"
                        z3="-0.0672"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.8107"
                        y3="1.2498"
                        z3="-0.0486"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.3076"
                        y3="-1.1107"
                        z3="-0.1607"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.5488"
                        y3="-0.4070"
                        z3="0.0070"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.6034"
                        y3="-0.3607"
                        z3="-0.2207"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.1736"
                        y3="0.9630"
                        z3="-0.1259"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.6704"
                        y3="-1.3973"
                        z3="-0.2380"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.0553"
                        y3="-0.5732"
                        z3="0.0858"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.9833"
                        y3="1.6508"
                        z3="0.2122"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.6141"
                        y3="-0.8900"
                        z3="0.9338"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.6915"
                        y3="1.4901"
                        z3="0.0770"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.4707"
                        y3="2.2799"
                        z3="0.0254"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.3399"
                        y3="-1.9732"
                        z3="-0.1788"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.9992"
                        y3="-2.4307"
                        z3="-0.3118"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.6645"
                        y3="-0.2529"
                        z3="-0.7643"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.5957"
                        y3="-0.3919"
                        z3="1.0194"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.8496"
                        y3="-1.6425"
                        z3="-0.0053"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.0423"
                        y3="1.9113"
                        z3="0.3017"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.5753"
                        y3="2.1312"
                        z3="-0.6821"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.4572"
                        y3="2.0078"
                        z3="1.1026"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.6726"
                        y3="-1.0508"
                        z3="0.7120"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.2224"
                        y3="-1.7827"
                        z3="1.4318"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.5238"
                        y3="-0.0235"
                        z3="1.5962"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
               </bondArray>
               <formula concise="C 10 H 13 Cl 1 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">215.5721999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6,12H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,8,12,7,6,11,10,9,1,4,5,3,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:28ClOO1NNC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s3s4s5;s2;s1s7s10;s8s10;s5;s5;s2;s4;s7;s8;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14225.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=000029863.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000029863</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">11 10 15 9 6 9 16 9 13 14 7 8 11 17 12 18 11 12 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.7251 1.3632 1.426 1.2329 1.4171 1.3971 1.014 1.4143 1.4575 1.4615 1.3841 1.3842 1.3949 1.0873 1.3948 1.0787 1.395 1.3948 1.087 1.0938 1.0939 1.0927 1.0942 1.0941 1.0941 1.0934 1.0947 1.0944</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">10 6 6 9 9 9 13 4 4 7 6 6 11 6 6 12 3 3 4 2 2 11 1 1 7 8 8 10 5 5 5 20 20 21 5 5 5 23 23 24 2 2 2 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">15 9 16 16 13 14 14 7 8 8 11 17 17 12 18 18 4 5 5 11 12 12 7 10 10 10 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">116.9911 127.6075 113.7386 118.654 122.1222 122.124 115.7538 119.235 119.1934 121.5715 119.2155 120.5129 120.2716 119.2058 125.8776 114.9165 124.2848 121.8149 113.8905 121.2623 118.7384 119.9992 119.0412 120.9644 119.9944 120.0136 119.6492 120.3372 108.807 108.8114 111.2442 109.8554 109.0632 109.0475 110.4453 109.2848 109.4726 108.8584 108.731 110.0369 108.2312 110.2626 111.1563 108.5878 108.6084 109.9248</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">15 15 10 10 10 9 9 16 16 6 6 16 16 13 13 14 14 9 9 9 14 14 14 9 9 9 13 13 13 4 4 8 8 4 4 7 7 6 6 17 17 6 6 18 18 2 2 12 12 2 2 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">10 10 15 15 15 6 6 6 6 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="53">11 12 26 27 28 7 8 7 8 3 5 3 5 3 4 3 4 20 21 22 20 21 22 23 24 25 23 24 25 11 17 11 17 12 18 12 18 1 10 1 10 10 19 10 19 1 7 1 7 8 19 8 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="53">90.0025 -89.9681 -175.7569 65.6006 -56.5664 179.9973 0.0032 -0.0112 179.9948 -1.1239 179.9989 178.8849 0.0078 -0.0034 178.9048 179.9922 -1.0996 -120.404 119.922 -0.2326 59.6002 -60.0738 179.7716 -178.2374 62.0329 -58.5465 1.7584 -117.9712 121.4493 -179.995 0.0091 -0.001 -179.997 179.9942 -0.1446 0.0003 179.8615 -179.9831 0.0053 0.0128 -179.9988 -0.0038 -179.9901 -179.8798 0.1339 0.0091 -179.9791 179.9793 -0.0089 179.9791 -0.0347 0.0081 179.9943</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">137</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7260 NPrTT= 36399 LenC2= 6377 LenP2D= 20852.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 184 RedAO= T EigKep= 3.54D-04 NBF= 184</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 10 out of a maximum of 137</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="78">0.00389 0.00802 0.00935 0.01047 0.01147 0.01456 0.01509 0.01602 0.01738 0.02033 0.02091 0.02165 0.02167 0.02200 0.02219 0.02239 0.02311 0.02659 0.05268 0.07048 0.07413 0.07519 0.07727 0.10124 0.10743 0.13459 0.14492 0.15920 0.15989 0.16000 0.16000 0.16000 0.16001 0.16035 0.16037 0.16075 0.16293 0.16821 0.20550 0.22417 0.22881 0.23765 0.24157 0.24411 0.24804 0.25043 0.25345 0.26922 0.29259 0.32443 0.34211 0.34318 0.34341 0.34353 0.34366 0.34375 0.34452 0.34528 0.34749 0.35154 0.35237 0.35995 0.36363 0.37145 0.37578 0.39275 0.42600 0.42724 0.44000 0.45395 0.46330 0.47039 0.48202 0.48464 0.49674 0.52301 0.60328 0.86713</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.83460104D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00209211 0.00000442 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000311 0.00000065 0.00000065</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="127">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="127">3.44838 2.66236 2.79571 2.40191 2.68469 2.66237 1.92810 2.64775 2.78178 2.77846 2.68820 2.68623 2.65322 2.07123 2.66146 2.06110 2.67578 2.67375 2.06911 2.09197 2.09175 2.07942 2.08104 2.09699 2.09725 2.07955 2.09257 2.08921 2.01336 2.22177 2.00544 2.05598 2.06321 2.15651 2.06343 2.03917 2.16306 2.08092 2.09374 2.10765 2.08175 2.08407 2.08024 2.11888 2.15115 2.13744 1.99460 2.15113 2.08049 2.04920 2.06287 2.09442 2.12565 2.13275 2.10022 2.05012 1.93716 1.93627 1.88535 1.90059 1.90143 1.90245 1.89921 1.96038 1.96067 1.86816 1.86666 1.90410 1.83694 1.92706 1.94169 1.92055 1.91676 1.91940 1.35785 -1.85963 3.13046 1.05854 -1.07769 -3.12600 0.02490 0.01429 -3.11800 0.00811 -3.13446 -3.13214 0.00847 -0.00090 -3.14151 -3.13319 0.00937 -2.07674 2.09089 0.00671 1.05606 -1.05950 3.13951 3.14057 1.07534 -1.07910 0.00827 -2.05695 2.07179 -3.13620 -0.00452 -0.00345 3.12822 3.13974 -0.00394 0.00766 -3.13602 3.11340 -0.00419 -0.01843 -3.13601 -0.00450 -3.13053 3.13923 0.01320 -0.04288 3.07427 -3.10986 0.00730 -3.07303 0.05343 -0.00291 3.12354</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="127">0.00004 -0.00007 -0.00023 0.00007 -0.00008 -0.00001 -0.00002 -0.00007 -0.00001 -0.00008 0.00001 -0.00001 -0.00009 -0.00002 -0.00009 0.00000 -0.00012 -0.00007 -0.00001 -0.00003 -0.00003 -0.00002 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00006 -0.00001 0.00000 0.00001 0.00004 -0.00006 0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00003 0.00000 -0.00005 0.00005 -0.00005 0.00000 0.00006 -0.00008 0.00005 0.00002 0.00004 -0.00007 0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00004 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00005 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00004 -0.00002 0.00003 0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="127">-0.00013 -0.00013 -0.00077 0.00009 -0.00018 -0.00006 0.00001 -0.00012 -0.00004 -0.00015 0.00002 0.00008 -0.00007 0.00005 -0.00014 0.00001 0.00014 -0.00014 0.00003 0.00002 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00008 0.00005 0.00063 -0.00028 0.00025 0.00003 0.00011 -0.00034 0.00023 -0.00003 0.00011 -0.00009 0.00017 0.00002 -0.00018 -0.00005 -0.00034 0.00039 -0.00004 0.00035 -0.00032 0.00005 -0.00011 0.00004 0.00004 0.00013 -0.00018 0.00012 0.00006 -0.00018 0.00002 0.00001 0.00003 -0.00006 0.00000 0.00001 0.00007 -0.00006 0.00002 -0.00004 0.00007 -0.00006 0.00004 0.00023 0.00034 -0.00010 -0.00005 -0.00043 -0.00100 -0.00138 0.00161 0.00158 0.00174 -0.00052 -0.00048 -0.00065 -0.00062 -0.00017 0.00007 -0.00003 0.00020 0.00048 0.00025 0.00015 -0.00008 -0.00010 -0.00004 -0.00007 0.00021 0.00028 0.00025 -0.00102 -0.00098 -0.00087 -0.00136 -0.00132 -0.00121 0.00007 -0.00007 0.00003 -0.00010 -0.00018 0.00004 -0.00014 0.00007 0.00000 0.00018 0.00013 0.00032 0.00004 0.00011 -0.00018 -0.00011 -0.00048 -0.00067 -0.00009 -0.00028 0.00052 0.00046 0.00016 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="127">0.00011 -0.00019 -0.00061 0.00004 -0.00008 0.00011 -0.00006 -0.00005 -0.00008 -0.00015 0.00002 0.00000 -0.00012 -0.00003 -0.00012 0.00000 -0.00017 -0.00007 -0.00002 -0.00007 -0.00006 -0.00005 -0.00001 -0.00004 0.00000 -0.00002 0.00002 0.00000 0.00008 0.00017 -0.00021 0.00004 -0.00009 0.00015 -0.00005 -0.00002 0.00006 -0.00003 -0.00006 -0.00005 0.00011 0.00002 -0.00023 0.00021 -0.00024 -0.00040 0.00064 0.00008 -0.00006 0.00000 -0.00001 -0.00008 0.00009 -0.00002 0.00004 -0.00002 -0.00005 -0.00005 -0.00011 0.00006 0.00006 0.00009 0.00007 -0.00006 0.00012 -0.00025 0.00000 0.00010 0.00023 0.00002 0.00019 -0.00010 -0.00014 -0.00019 -0.00232 -0.00208 0.00253 0.00250 0.00259 -0.00058 -0.00079 -0.00070 -0.00090 0.00054 0.00052 0.00065 0.00064 0.00089 0.00090 0.00006 0.00008 -0.00036 -0.00037 -0.00039 0.00042 0.00041 0.00040 -0.00211 -0.00182 -0.00200 -0.00294 -0.00264 -0.00282 -0.00020 -0.00014 0.00000 0.00006 0.00034 0.00024 0.00013 0.00003 0.00037 -0.00009 0.00031 -0.00015 -0.00017 -0.00025 -0.00007 -0.00015 -0.00018 0.00029 -0.00042 0.00006 -0.00015 -0.00007 0.00008 0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="127">-0.00002 -0.00032 -0.00138 0.00013 -0.00026 0.00005 -0.00005 -0.00017 -0.00012 -0.00031 0.00004 0.00008 -0.00020 0.00002 -0.00026 0.00001 -0.00004 -0.00021 0.00001 -0.00005 -0.00004 -0.00005 0.00001 -0.00006 0.00000 -0.00005 0.00011 0.00005 0.00070 -0.00011 0.00004 0.00007 0.00002 -0.00019 0.00018 -0.00005 0.00017 -0.00012 0.00010 -0.00003 -0.00007 -0.00002 -0.00057 0.00059 -0.00027 -0.00006 0.00033 0.00013 -0.00017 0.00003 0.00004 0.00006 -0.00009 0.00010 0.00010 -0.00020 -0.00004 -0.00004 -0.00008 0.00000 0.00007 0.00010 0.00014 -0.00011 0.00014 -0.00029 0.00007 0.00004 0.00027 0.00025 0.00052 -0.00020 -0.00019 -0.00062 -0.00332 -0.00347 0.00413 0.00408 0.00434 -0.00110 -0.00127 -0.00135 -0.00152 0.00037 0.00059 0.00063 0.00084 0.00137 0.00116 0.00021 -0.00001 -0.00047 -0.00041 -0.00046 0.00063 0.00069 0.00064 -0.00313 -0.00280 -0.00287 -0.00430 -0.00396 -0.00403 -0.00013 -0.00021 0.00003 -0.00004 0.00016 0.00028 -0.00001 0.00011 0.00037 0.00009 0.00044 0.00016 -0.00013 -0.00013 -0.00025 -0.00025 -0.00066 -0.00038 -0.00050 -0.00022 0.00037 0.00038 0.00024 0.00025</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="127">3.44836 2.66204 2.79434 2.40204 2.68443 2.66241 1.92805 2.64759 2.78165 2.77815 2.68823 2.68631 2.65303 2.07125 2.66120 2.06111 2.67574 2.67355 2.06912 2.09192 2.09171 2.07936 2.08105 2.09693 2.09725 2.07951 2.09267 2.08925 2.01407 2.22166 2.00548 2.05605 2.06323 2.15632 2.06361 2.03912 2.16323 2.08080 2.09384 2.10762 2.08168 2.08404 2.07967 2.11948 2.15088 2.13738 1.99493 2.15126 2.08031 2.04923 2.06291 2.09447 2.12556 2.13285 2.10032 2.04991 1.93712 1.93623 1.88527 1.90059 1.90150 1.90255 1.89935 1.96027 1.96080 1.86788 1.86673 1.90414 1.83720 1.92731 1.94221 1.92035 1.91657 1.91878 1.35453 -1.86309 3.13460 1.06262 -1.07336 -3.12710 0.02363 0.01294 -3.11952 0.00849 -3.13387 -3.13151 0.00931 0.00048 -3.14036 -3.13299 0.00937 -2.07721 2.09048 0.00625 1.05669 -1.05881 3.14016 3.13743 1.07254 -1.08196 0.00397 -2.06092 2.06776 -3.13633 -0.00473 -0.00342 3.12818 3.13990 -0.00366 0.00765 -3.13591 3.11377 -0.00409 -0.01799 -3.13585 -0.00463 -3.13067 3.13898 0.01294 -0.04354 3.07390 -3.11036 0.00708 -3.07265 0.05381 -0.00268 3.12379</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">0.000228 0.000037 0.008840 0.002093</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">-8.137833e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">11 10 15 9 6 9 16 9 13 14 7 8 11 17 12 18 11 12 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.8248 1.4089 1.4794 1.271 1.4207 1.4089 1.0203 1.4011 1.4721 1.4703 1.4225 1.4215 1.404 1.096 1.4084 1.0907 1.416 1.4149 1.0949 1.107 1.1069 1.1004 1.1012 1.1097 1.1098 1.1005 1.1073 1.1056</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">10 6 6 9 9 9 13 4 4 7 6 6 11 6 6 12 3 3 4 2 2 11 1 1 7 8 8 10 5 5 5 20 20 21 5 5 5 23 23 24 2 2 2 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">15 9 16 16 13 14 14 7 8 8 11 17 17 12 18 18 4 5 5 11 12 12 7 10 10 10 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">115.3573 127.2978 114.9032 117.7989 118.2132 123.559 118.2257 116.8357 123.9341 119.2281 119.9625 120.7595 119.2757 119.4082 119.1888 121.4029 123.2519 122.466 114.282 123.2506 119.2031 117.4106 118.1937 120.0013 121.7907 122.1977 120.3336 117.463 110.9909 110.9402 108.0227 108.8955 108.9439 109.0024 108.8168 112.3216 112.3379 107.038 106.9515 109.0969 105.2488 110.4125 111.2504 110.0393 109.8224 109.9733</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">15 15 10 10 10 9 9 16 16 6 6 16 16 13 13 14 14 9 9 9 14 14 14 9 9 9 13 13 13 4 4 8 8 4 4 7 7 6 6 17 17 6 6 18 18 2 2 12 12 2 2 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">10 10 15 15 15 6 6 6 6 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">11 12 26 27 28 7 8 7 8 3 5 3 5 3 4 3 4 20 21 22 20 21 22 23 24 25 23 24 25 11 17 11 17 12 18 12 18 1 10 1 10 10 19 10 19 1 7 1 7 8 19 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">77.7992 -106.5487 179.3623 60.6497 -61.7472 -179.1067 1.4264 0.8185 -178.6484 0.4649 -179.5915 -179.4584 0.4852 -0.0514 -179.9955 -179.5188 0.5371 -118.9885 119.799 0.3845 60.5078 -60.7047 179.8808 179.9411 61.6126 -61.8276 0.4738 -117.8548 118.705 -179.6911 -0.2591 -0.1979 179.234 179.8939 -0.2258 0.439 -179.6807 178.3845 -0.2398 -1.0559 -179.6802 -0.2579 -179.3664 179.8645 0.756 -2.457 176.1429 -178.1819 0.418 -176.0715 3.0613 -0.1669</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.3059"
                                 y3="2.2643"
                                 z3="-0.1019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.9287"
                                 y3="-0.6704"
                                 z3="-0.2972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.4190"
                                 y3="-1.6293"
                                 z3="-0.0885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.4856"
                                 y3="0.4994"
                                 z3="0.0112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.8216"
                                 y3="0.2027"
                                 z3="0.0986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.1009"
                                 y3="0.2085"
                                 z3="-0.0672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.8107"
                                 y3="1.2498"
                                 z3="-0.0486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.3076"
                                 y3="-1.1107"
                                 z3="-0.1607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.5488"
                                 y3="-0.4070"
                                 z3="0.0070">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.6034"
                                 y3="-0.3607"
                                 z3="-0.2207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.1736"
                                 y3="0.9630"
                                 z3="-0.1259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.6704"
                                 y3="-1.3973"
                                 z3="-0.2380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.0553"
                                 y3="-0.5732"
                                 z3="0.0858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.9833"
                                 y3="1.6508"
                                 z3="0.2122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.6141"
                                 y3="-0.8900"
                                 z3="0.9338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.6915"
                                 y3="1.4901"
                                 z3="0.0770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.4707"
                                 y3="2.2799"
                                 z3="0.0254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.3399"
                                 y3="-1.9732"
                                 z3="-0.1788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.9992"
                                 y3="-2.4307"
                                 z3="-0.3118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.6645"
                                 y3="-0.2529"
                                 z3="-0.7643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.5957"
                                 y3="-0.3919"
                                 z3="1.0194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.8496"
                                 y3="-1.6425"
                                 z3="-0.0053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.0423"
                                 y3="1.9113"
                                 z3="0.3017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.5753"
                                 y3="2.1312"
                                 z3="-0.6821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.4572"
                                 y3="2.0078"
                                 z3="1.1026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.6726"
                                 y3="-1.0508"
                                 z3="0.7120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.2224"
                                 y3="-1.7827"
                                 z3="1.4318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.5238"
                                 y3="-0.0235"
                                 z3="1.5962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 13 Cl 1 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">215.5721999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6,12H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,8,12,7,6,11,10,9,1,4,5,3,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:28ClOO1NNC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s3s4s5;s2;s1s7s10;s8s10;s5;s5;s2;s4;s7;s8;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 3.006407 0.000000 6.923495 6.423110 0.000000 5.107459 5.547809 2.326486 0.000000 7.422375 7.809360 2.314847 2.356388 0.000000 3.979171 4.130743 2.958302 1.417097 3.724397 0.000000 2.694081 3.670272 4.326866 2.416541 4.751451 1.384076 0.000000 4.514852 3.650323 2.776420 2.416100 4.340800 1.384162 2.416120 0.000000 6.436242 6.489986 1.232877 1.397130 1.414265 2.525185 3.746240 2.946581 0.000000 2.719971 1.363153 5.181826 4.184910 6.457553 2.767813 2.416010 2.415947 5.157437 0.000000 1.725126 2.403688 5.273840 3.690998 6.047386 2.397095 1.394893 2.789874 4.918905 1.394954 0.000000 4.012568 2.373143 4.098703 3.690516 5.730215 2.396929 2.789641 1.394754 4.340780 1.394750 2.415946 0.000000 8.831552 8.992686 2.845313 3.728109 1.457464 5.018022 6.144213 5.395402 2.513240 7.667776 7.393357 6.783733 0.000000 7.321713 8.261186 3.646438 2.757649 1.461522 4.151063 4.817806 5.116323 2.516831 6.900591 6.204418 6.438782 2.472112 0.000000 3.568427 1.425959 7.145359 6.323604 8.547081 4.943676 4.473221 4.448885 7.238742 2.378223 3.242316 3.208713 9.711682 8.993979 0.000000 5.060178 6.032780 3.207383 1.014007 2.489014 2.047755 2.516848 3.288930 2.082991 4.686177 3.906149 4.442823 3.946192 2.301402 6.794084 0.000000 2.838099 4.556984 4.862631 2.645277 4.769063 2.150814 1.087282 3.399618 4.041924 3.403196 2.158005 3.876914 6.219365 4.502086 5.295396 2.302511 0.000000 5.590544 4.464555 2.109284 2.731754 4.115061 2.197587 3.424699 1.078652 2.714175 3.356326 3.865456 2.092002 4.925953 5.153700 5.191658 3.726487 4.334470 0.000000 4.877966 2.611865 4.495842 4.564389 6.401948 3.381660 3.876582 2.150986 4.988116 2.158300 3.403259 1.086955 7.305776 7.261097 3.280698 5.398621 4.963846 2.387129 0.000000 9.340404 9.613635 3.589492 4.316313 2.085293 5.626054 6.685697 6.063508 3.213446 8.286452 7.957498 7.442271 1.093795 2.721040 10.437388 4.419340 6.684264 5.626154 7.979967 0.000000 9.356880 9.619002 3.584693 4.324790 2.085390 5.633294 6.699087 6.062859 3.210729 8.292410 7.969284 7.442318 1.093851 2.724707 10.222301 4.435405 6.702817 5.617796 7.975670 1.790430 0.000000 9.043484 8.836783 2.432059 3.988045 2.114791 5.097076 6.356593 5.186875 2.611569 7.565489 7.491896 6.528757 1.092710 3.412273 9.539905 4.448994 6.609974 4.525136 6.900816 1.780767 1.780639 0.000000 8.365402 9.354288 4.423777 3.837703 2.109662 5.239566 5.900670 6.161796 3.417441 7.993223 7.290496 7.503229 2.493897 1.094236 10.074368 3.384636 5.532213 6.118234 8.295304 2.491435 2.475091 3.572237 0.000000 6.906900 8.019172 3.978788 2.740489 2.095058 4.018250 4.518317 5.085144 2.823300 6.678232 5.892699 6.337579 3.177082 1.094084 8.877221 2.129776 4.110083 5.250450 7.212704 3.171032 3.652828 4.040137 1.779974 0.000000 6.874310 7.980208 3.965485 2.711758 2.097424 3.983800 4.484952 5.049226 2.802996 6.640165 5.857195 6.299539 3.201463 1.094094 8.577390 2.106553 4.082009 5.216120 7.174476 3.669912 3.215379 4.060900 1.778565 1.792855 0.000000 4.153744 2.050458 8.151653 7.357586 9.596216 5.960394 5.432250 5.435846 8.276649 3.281182 4.123162 4.127974 10.756768 10.039166 1.093377 7.815969 6.214881 6.147723 4.055386 11.460626 11.291733 10.563206 11.124364 9.878881 9.636433 0.000000 4.423846 2.076755 6.814913 6.309307 8.391971 4.990271 4.798681 4.279404 7.054910 2.715511 3.763360 3.073999 9.452530 8.978299 1.094690 6.893542 5.705956 4.841994 2.898735 10.242750 9.924691 9.186191 10.037800 8.977266 8.570445 1.776758 0.000000 3.098524 2.087483 7.322519 6.236869 8.481726 4.920221 4.256028 4.695215 7.259084 2.665101 3.076077 3.659714 9.713014 8.780062 1.094418 6.574869 4.919419 5.532408 3.976013 10.460690 10.142618 9.646066 9.845276 8.684976 8.250223 1.776766 1.792388 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2834440 0.2292958 0.1981416</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="184">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="184">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="184">0.74381 1.22405 0.97438 1.00979 1.08841 0.91920 1.79520 1.79130 1.80236 0.22737 0.22780 0.22756 0.83355 0.78306 0.91628 0.77145 0.69297 0.96144 1.13215 0.85960 0.93073 0.88650 1.03004 1.35777 1.10214 0.19572 0.45683 0.31789 1.13242 0.85929 0.96603 0.84257 1.29850 1.04101 1.08091 0.44259 0.21601 0.40412 1.15905 0.83119 0.81540 0.75112 0.96510 0.98598 1.19640 0.14108 0.16723 0.50233 1.15911 0.83122 0.81187 0.67469 0.93883 0.93141 1.22702 0.08940 0.04170 0.46322 1.17433 0.81403 0.76874 0.25475 0.82250 0.96417 0.82230 -0.10075 -0.25389 0.18745 1.17423 0.81405 0.74192 0.52562 0.90845 0.93542 0.82848 0.13973 0.16678 0.25021 1.17427 0.81405 0.75081 0.53807 0.94832 0.94251 0.77231 0.02924 0.12527 0.22848 1.17441 0.81444 0.78874 0.10829 0.85124 0.86949 0.80108 0.08166 0.06397 0.15259 1.17431 0.81394 0.76849 0.24068 0.79718 0.93456 0.85409 -0.01447 -0.25758 0.18180 1.17432 0.81388 0.74289 0.68252 0.89333 0.86235 0.85777 0.07857 -0.00001 0.26569 1.17435 0.81400 0.75266 0.54088 0.93175 0.93833 0.76507 0.04539 0.15897 0.25076 1.17422 0.81438 0.73516 0.69288 0.81302 0.94025 0.95178 0.10997 0.21459 0.19280 1.17421 0.81438 0.73433 0.70691 0.96644 0.79002 0.95396 0.25231 0.07980 0.20193 1.17431 0.81433 0.74872 0.66905 0.91757 0.96764 0.77420 0.17700 0.18874 0.10026 0.50343 0.17675 0.51593 0.23778 0.50876 0.16973 0.51548 0.22945 0.51775 0.25508 0.51777 0.25566 0.50794 0.20893 0.51362 0.23797 0.51711 0.24547 0.51720 0.24718 0.51711 0.24637 0.51920 0.26483 0.51811 0.25977</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.4507 2.8020 2.0649</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.9013</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-79.7521 -93.0367 -97.7712</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-15.8292 6.6754 -0.8136</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.4346 -2.8500 -7.5846 -15.8292 6.6754 -0.8136</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-130.5886 -42.9525 -3.9930 -16.3292 -7.7139 38.5434 -16.4733 -15.5783 0.0681 -5.9801</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4917.1496 -1015.9193 -172.7755 -257.0399 124.8934 -160.5109 7.9013 -11.9993 5.5969 -1087.4458 -961.8637 -207.0836 -20.7140 -1.8176 -37.8176</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="3.345421"
                                 y3="2.239429"
                                 z3="0.044023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.999635"
                                 y3="-0.795846"
                                 z3="-0.329709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.561616"
                                 y3="-1.653877"
                                 z3="-0.106167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.532883"
                                 y3="0.463752"
                                 z3="0.040692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.884929"
                                 y3="0.270326"
                                 z3="0.086063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.163586"
                                 y3="0.092529"
                                 z3="-0.033731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.792012"
                                 y3="1.14299"
                                 z3="0.04974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.288186"
                                 y3="-1.245574"
                                 z3="-0.195021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.652462"
                                 y3="-0.390492"
                                 z3="-0.000601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.63659"
                                 y3="-0.475096"
                                 z3="-0.174415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.163372"
                                 y3="0.85085"
                                 z3="-0.023157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.670848"
                                 y3="-1.505633"
                                 z3="-0.259547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.113175"
                                 y3="-0.540316"
                                 z3="0.051303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.018255"
                                 y3="1.730244"
                                 z3="0.198475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.802203"
                                 y3="-0.769819"
                                 z3="0.912835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.701916"
                                 y3="1.465487"
                                 z3="0.135429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.471201"
                                 y3="2.185045"
                                 z3="0.161651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.445204"
                                 y3="-2.049904"
                                 z3="-0.26422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.035293"
                                 y3="-2.52934"
                                 z3="-0.393942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.743357"
                                 y3="-0.268362"
                                 z3="-0.817266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.70278"
                                 y3="-0.405098"
                                 z3="0.9783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.820948"
                                 y3="-1.597548"
                                 z3="-0.036442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.088101"
                                 y3="1.986367"
                                 z3="0.249067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.598147"
                                 y3="2.260785"
                                 z3="-0.680972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.546537"
                                 y3="2.127066"
                                 z3="1.121354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.820424"
                                 y3="-1.052456"
                                 z3="0.605689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.408423"
                                 y3="-1.503896"
                                 z3="1.6424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.812888"
                                 y3="0.240388"
                                 z3="1.36187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 13 Cl 1 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">215.5721999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6,12H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,8,12,7,6,11,10,9,1,4,5,3,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:28ClOO1NNC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s3s4s5;s2;s1s7s10;s8s10;s5;s5;s2;s4;s7;s8;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 3.127390 0.000000 7.076261 6.620891 0.000000 5.191425 5.686171 2.358858 0.000000 7.493803 7.967179 2.343217 2.360422 0.000000 4.114408 4.267227 2.967445 1.420676 3.727513 0.000000 2.778868 3.767215 4.369621 2.422103 4.757797 1.422534 0.000000 4.642098 3.741022 2.880274 2.508715 4.448803 1.421490 2.453362 0.000000 6.549281 6.672557 1.271039 1.408863 1.401130 2.535530 3.770743 3.068612 0.000000 2.814037 1.408860 5.330622 4.279278 6.569149 2.860591 2.463923 2.471652 5.292584 0.000000 1.824802 2.485447 5.348464 3.717018 6.077078 2.447427 1.404026 2.817953 4.973299 1.415962 0.000000 4.113617 2.435563 4.237836 3.772601 5.842956 2.443413 2.807707 1.408385 4.472316 1.414890 2.418982 0.000000 8.903644 9.124350 2.788417 3.718434 1.472052 4.990606 6.140420 5.452776 2.465816 7.753326 7.408713 6.859405 0.000000 7.382875 8.422984 3.696874 2.793916 1.470296 4.194580 4.848263 5.249359 2.530324 7.020651 6.247797 6.560989 2.525064 0.000000 3.454364 1.479428 7.486371 6.512730 8.788158 5.128225 4.526081 4.672263 7.519993 2.441076 3.235132 3.423636 9.955382 9.195711 0.000000 5.107146 6.151232 3.244670 1.020304 2.489256 2.068837 2.516152 3.379284 2.089665 4.762825 3.917062 4.512106 3.958158 2.332273 6.921309 0.000000 2.877140 4.645104 4.899696 2.644585 4.758963 2.195393 1.096049 3.453963 4.051788 3.446477 2.162793 3.903546 6.214903 4.512584 5.296516 2.289298 0.000000 5.732559 4.618825 2.158939 2.755809 4.163877 2.173121 3.438582 1.090686 2.774010 3.462015 3.908601 2.184933 4.916132 5.222097 5.528052 3.754600 4.353844 0.000000 4.964817 2.620643 4.688371 4.677541 6.566396 3.440787 3.902385 2.177155 5.167633 2.151667 3.402877 1.094923 7.433374 7.425662 3.529784 5.495963 4.998049 2.529734 0.000000 9.467667 9.769434 3.542427 4.358919 2.135403 5.646062 6.742007 6.141795 3.199295 8.407111 8.024937 7.537396 1.107024 2.828804 10.698297 4.499679 6.752645 5.616954 8.111635 0.000000 9.472926 9.797980 3.549989 4.361427 2.134682 5.652832 6.741003 6.162366 3.203575 8.418952 8.028491 7.557369 1.106906 2.829387 10.511516 4.496269 6.744908 5.647242 8.140836 1.801222 0.000000 9.023217 8.861795 2.261109 3.881530 2.092867 4.954532 6.246862 5.123698 2.482055 7.542799 7.401051 6.496279 1.100379 3.431282 9.705220 4.374938 6.508002 4.404956 6.928497 1.796457 1.797015 0.000000 8.439808 9.521692 4.445300 3.873157 2.102139 5.283696 5.943630 6.288650 3.412349 8.118435 7.344887 7.624706 2.534535 1.101240 10.288599 3.427897 5.563537 6.173446 8.458593 2.578804 2.574629 3.605181 0.000000 6.981347 8.197114 4.090156 2.831156 2.152327 4.112963 4.588780 5.256833 2.895944 6.827415 5.967893 6.490441 3.267675 1.109681 9.071421 2.212398 4.156362 5.356937 7.400225 3.319199 3.780157 4.098462 1.777706 0.000000 6.976557 8.221539 4.095413 2.826525 2.152631 4.113140 4.575999 5.273770 2.897628 6.832373 5.961685 6.505728 3.273270 1.109816 8.839507 2.193709 4.131174 5.383786 7.425299 3.784487 3.328920 4.103336 1.776823 1.808016 0.000000 4.156636 2.063029 8.433685 7.529225 9.808855 6.126029 5.514888 5.593218 8.520304 3.328469 4.170378 4.262978 10.959617 10.232734 1.100452 7.946495 6.268395 6.403885 4.184216 11.677356 11.547386 10.674655 11.329498 10.066904 9.905313 0.000000 4.206812 2.134867 7.187588 6.460358 8.622629 5.124574 4.756154 4.518761 7.334522 2.738364 3.655019 3.333424 9.701592 9.140759 1.107338 6.958767 5.594874 5.243188 3.290892 10.518324 10.192389 9.381288 10.213093 9.147461 8.759952 1.808954 0.000000 2.808265 2.143968 7.754139 6.485693 8.790938 5.170576 4.324791 5.010481 7.614840 2.758326 3.051376 3.943348 10.042600 9.031182 1.105561 6.741490 4.906370 5.961303 4.297593 10.790819 10.542440 9.906769 10.115154 8.888235 8.573062 1.805099 1.812406 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2576879 0.2208398 0.1909789</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= 176 176 176 177 177 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7260 NPrTT= 36399 LenC2= 6341 LenP2D= 20664.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 184 RedAO= T EigKep= 3.99D-04 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 176 177 177 177 177 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.61402805280</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.53216794740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.081860105403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.81439604592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.282228098521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.81881111126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004415065339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.90811355921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089302447951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.93397361253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025860053320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.93478728638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000813673851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.93491872549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000131439108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.93492665640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007930917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.93483987680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000086779601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.93483977063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000106174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.93484010288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000332248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.93484017074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.93484019339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.93484019493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.93484019509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.93484019509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1107.93484020</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.104602858912e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.755160557876e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.467914108077e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=148137180.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122750 IEndB=      122750 NGot=  2818572288 MDV=  2673600829</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2673600829 LenY=  2673566532</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  17020 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.35760497e+00 1.10239780e+00 8.12400079e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029101408 0.030994907 0.000610083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028082878 -0.001168933 -0.028063876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002482653 -0.049347222 -0.002600314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004902430 0.014863768 0.001504224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010789212 0.000191191 0.000789026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039917170 -0.008599683 0.001471712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006410517 0.015652208 -0.000316545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021234914 -0.032977502 -0.003321718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023749668 0.037162239 0.001109344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003576494 -0.006379657 0.004122177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023965801 -0.012667080 0.000433625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006475175 0.000531708 0.000493381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005967332 -0.002643095 -0.000268513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005113488 -0.006266306 -0.000890782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009097517 -0.002854108 0.012926087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003576120 0.004437502 0.000373503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000560498 0.005934905 0.000101927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013877230 0.002741386 0.000424440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004653973 -0.003366190 -0.000762306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008229140 -0.000307675 -0.005675571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007830498 -0.001224912 0.006133848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004083957 -0.003969846 -0.000490863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003163359 0.001026630 0.000244586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000636967 0.010416563 -0.006505418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001562250 0.008860816 0.007579470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004445231 -0.000403829 -0.003642570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003070475 -0.006859777 0.007045218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000573099 0.006221992 0.007175826</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.049347222</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012877605</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.95442101462</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.95442918028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008165659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.95442901481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000165472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.95442926727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000252459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.95442927299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.95442927739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.95442927772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.95442927775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.95442927773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1107.95442928</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.103561475531e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.717054059333e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.449508821358e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=148137180.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122750 IEndB=      122750 NGot=  2818572288 MDV=  2673600829</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2673600829 LenY=  2673566532</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  17020 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="184">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184</array>
                     <array dataType="xsd:string" dictRef="x:label" size="184">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="184">-100.704350 -18.775844 -18.729751 -14.044858 -14.038794 -10.030109 -9.967049 -9.963737 -9.963401 -9.953434 -9.938896 -9.928438 -9.921819 -9.910592 -9.902724 -9.183273 -7.009091 -6.995361 -6.994879 -0.962365 -0.951572 -0.872336 -0.855695 -0.801700 -0.756444 -0.693701 -0.673623 -0.670417 -0.645573 -0.615507 -0.572109 -0.558353 -0.516366 -0.503976 -0.475518 -0.462110 -0.437603 -0.431067 -0.428431 -0.402938 -0.400660 -0.386530 -0.383553 -0.379753 -0.375237 -0.373989 -0.369426 -0.360741 -0.341472 -0.338277 -0.322036 -0.300952 -0.296625 -0.269103 -0.255490 -0.223712 -0.222945 -0.213316 -0.207905 -0.187990 -0.045626 -0.040313 -0.020248 0.013750 0.035572 0.053894 0.064400 0.085181 0.089176 0.099486 0.115620 0.117654 0.122983 0.130835 0.143881 0.147733 0.157146 0.165302 0.169714 0.171891 0.178730 0.184109 0.194260 0.197926 0.218251 0.223551 0.229932 0.238894 0.260445 0.263007 0.268473 0.275150 0.278483 0.285154 0.292035 0.308876 0.312556 0.320761 0.331217 0.336757 0.340346 0.355435 0.362111 0.375758 0.381380 0.392815 0.403384 0.408887 0.413220 0.424825 0.435960 0.441664 0.458159 0.484096 0.486562 0.505880 0.514436 0.538315 0.556133 0.589088 0.595087 0.611854 0.629452 0.630656 0.648141 0.681366 0.688212 0.695308 0.716003 0.749545 0.794793 0.812274 0.816702 0.823039 0.858131 0.861072 0.884393 0.890300 0.896460 0.917334 0.943112 0.955212 0.977013 0.987510 1.009952 1.014916 1.020828 1.057556 1.065348 1.084130 1.086628 1.094827 1.126682 1.140519 1.159915 1.166181 1.197148 1.268449 1.297726 1.322599 1.397372 1.433311 1.472134 1.710258 1.745717 5.884612 5.912778 5.927199 8.822773 22.263663 22.394222 22.512945 22.519045 22.538827 22.555281 22.576767 22.632978 22.691425 22.774157 31.479956 31.519538 41.557411 41.562454 217.726154</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="184">137.016905 29.117495 29.117749 22.044849 22.047403 15.960142 15.955644 15.957175 15.956346 15.957866 15.958776 15.957770 15.953791 15.954444 15.954409 21.398248 20.479174 20.497479 20.497845 2.284729 2.510286 2.218980 1.909602 2.138710 2.185626 1.696550 1.533152 1.951406 1.639514 1.726985 1.509455 1.697133 1.618780 1.515775 1.519087 1.695966 1.038590 1.429478 1.482375 1.446826 1.237872 1.588282 1.253908 1.157902 1.324798 1.116938 1.653622 1.607489 1.349865 1.724108 1.552518 1.637768 1.968076 2.366742 1.797806 1.639096 2.195066 2.388428 1.969478 1.718462 1.471537 1.793603 2.657298 2.233553 1.344899 1.921638 1.544662 1.324145 1.180641 1.835160 1.530468 1.427265 1.498008 0.987156 1.230137 1.288732 1.642947 1.228462 1.649530 1.291683 1.720823 0.681930 1.664291 1.698813 1.109984 1.421007 1.610380 1.399062 1.395308 1.890794 1.881258 1.353043 1.844162 1.336964 1.574030 2.028230 1.963906 1.334692 2.217184 1.672579 1.663397 1.823328 1.872514 2.230062 1.774028 1.954859 1.957296 2.104430 1.711159 1.880883 2.002962 1.838811 2.238240 2.353964 2.416252 2.255983 2.543473 2.515818 2.284610 2.163139 2.304502 2.830280 2.517034 2.379474 2.462343 2.694621 2.645035 3.097398 2.754939 2.619838 2.656292 2.797552 2.576221 2.776705 2.724601 2.876097 3.015106 2.800189 2.829374 2.977474 2.842822 2.776040 2.932719 2.911697 2.510752 2.760408 2.717935 2.745711 2.893694 2.749425 2.557399 2.720154 2.704665 2.871153 2.791565 2.724703 3.206442 2.878944 2.823964 2.964685 3.675438 3.210983 4.007032 5.080857 5.340886 16.517329 16.578943 16.511409 34.867576 57.407905 57.394448 57.393667 57.392793 57.405929 57.394313 57.408236 57.392829 57.397956 57.383458 80.071384 80.072228 105.843768 105.843378 561.940088</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.103561475531D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1489.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue May  2 00:13:43 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl O O N N C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.010021 -0.269392 -0.283452 -0.514877 -0.168469 0.546392 -0.484886 -0.323333 0.294078 0.506998 -0.371315 -0.372176 -0.639064 -0.674285 -0.531838 0.319811 0.246291 0.321511 0.255073 0.227168 0.226568 0.283128 0.248411 0.237413 0.235621 0.236519 0.215972 0.222111</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="55">-10.03011 -9.96705 -9.96374 -9.96340 -9.95343 -9.93890 -9.92844 -9.92182 -9.91059 -9.90272 -9.18327 -7.00909 -6.99536 -6.99488 -0.96236 -0.95157 -0.87234 -0.85570 -0.80170 -0.75644 -0.69370 -0.67362 -0.67042 -0.64557 -0.61551 -0.57211 -0.55835 -0.51637 -0.50398 -0.47552 -0.46211 -0.43760 -0.43107 -0.42843 -0.40294 -0.40066 -0.38653 -0.38355 -0.37975 -0.37524 -0.37399 -0.36943 -0.36074 -0.34147 -0.33828 -0.32204 -0.30095 -0.29662 -0.26910 -0.25549 -0.22371 -0.22294 -0.21332 -0.20791 -0.18799</array>
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                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="184">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="184">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="184">0.74383 1.22402 0.97464 1.01023 1.08804 0.92732 1.79464 1.79036 1.80248 0.22784 0.22833 0.22783 0.82093 0.76514 0.91438 0.80412 0.72562 0.97941 1.13233 0.85941 0.94230 0.91066 0.98642 1.35350 1.08710 0.20073 0.46801 0.34229 1.13249 0.85924 0.96836 0.86162 1.29599 1.01054 1.08339 0.45712 0.22941 0.41665 1.15907 0.83119 0.81552 0.75803 0.95861 0.98311 1.19301 0.13777 0.17662 0.49794 1.15913 0.83123 0.81301 0.68046 0.94173 0.93052 1.21834 0.09025 0.04854 0.45073 1.17439 0.81412 0.76577 0.30578 0.81335 0.94573 0.81077 -0.09880 -0.24755 0.19187 1.17429 0.81408 0.74293 0.54819 0.89638 0.92574 0.82099 0.13719 0.16948 0.25840 1.17434 0.81410 0.75106 0.55128 0.93814 0.92030 0.77076 0.06066 0.12262 0.23314 1.17447 0.81444 0.78967 0.12586 0.84412 0.86042 0.79281 0.08385 0.05001 0.15990 1.17439 0.81401 0.76450 0.30641 0.78789 0.91561 0.84299 -0.02394 -0.18581 0.18851 1.17448 0.81389 0.74210 0.70080 0.86937 0.82119 0.84923 0.05708 -0.03786 0.26118 1.17439 0.81404 0.75292 0.55605 0.91809 0.93107 0.76533 -0.00286 0.15258 0.25129 1.17425 0.81440 0.73242 0.70429 0.81643 0.92665 0.94451 0.11274 0.20203 0.20280 1.17424 0.81443 0.73131 0.71536 0.96284 0.78223 0.94708 0.25252 0.08153 0.20859 1.17439 0.81432 0.74814 0.68733 0.87828 0.97156 0.77232 0.16485 0.19682 0.10849 0.49953 0.17430 0.51180 0.24704 0.50325 0.18079 0.51055 0.23858 0.51177 0.26245 0.51185 0.26284 0.50270 0.20720 0.51071 0.23883 0.51009 0.25176 0.51031 0.25415 0.51362 0.25064 0.51264 0.26954 0.51114 0.25931</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl O O N N C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.049171 -0.282759 -0.314805 -0.510872 -0.163928 0.524562 -0.487659 -0.336394 0.304467 0.415453 -0.251470 -0.312887 -0.630523 -0.670126 -0.516494 0.326175 0.241161 0.315960 0.250872 0.225780 0.225308 0.290091 0.250466 0.238147 0.235536 0.235743 0.217827 0.229543</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">-1.46409849e+00 1.23251681e+00 8.08124976e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.7214 3.1327 2.0540</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2803</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-78.1571 -94.0062 -98.3858</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-16.5571 6.7685 -0.5386</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.0259 -3.8232 -8.2028 -16.5571 6.7685 -0.5386</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-125.0497 -32.3352 -10.6897 -20.0630 2.1746 37.5897 -16.0533 -12.8847 -2.3878 -6.3501</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5025.5690 -1030.5116 -171.8839 -247.0239 108.3876 -148.2597 -13.6251 -39.8530 -21.4347 -1136.1415 -1001.7462 -208.4007 -30.2752 -12.6467 -32.9194</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1107.9544293</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.29E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.746E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.9409938,-2.8424464,-6.0985474,-12.309808,5.0321946,-0.4004112</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H13Cl1N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.4640985 1.2325168 0.808125</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.34542061"
                        y3="2.23942936"
                        z3="0.04402256">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000051289 0.000006192 0.000022778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000049044 -0.000014599 0.000198856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000026552 -0.000069773 -0.000007538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000079515 -0.000046333 0.000002462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000004809 -0.000002031 -0.000047043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000091345 0.000001707 -0.000015739</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000099269 0.000033978 -0.000005395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000129832 -0.000054454 0.000012023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000080101 0.000188120 0.000015054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000014440 0.000037593 -0.000033086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000100097 -0.000119522 -0.000030924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000038899 0.000073115 0.000028438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000033786 -0.000037203 0.000029934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000035388 -0.000080763 0.000016517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000113497 0.000010294 -0.000248716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000010882 -0.000015785 0.000012471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003492 -0.000020516 -0.000011030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000034966 0.000036608 0.000006271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001574 0.000003317 0.000010923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000027166 0.000006949 0.000025204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000023632 0.000013749 -0.000016998</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005002 0.000021795 0.000006743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000010247 0.000026588 -0.000030775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000005813 -0.000013965 0.000017326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000017509 -0.000003534 -0.000013719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000005743 0.000021422 0.000030863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000013710 0.000008285 0.000007532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000015070 -0.000011234 0.000017570</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.9996349"
                        y3="-0.79584603"
                        z3="-0.32970907"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.56161595"
                        y3="-1.65387684"
                        z3="-0.10616673"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.53288317"
                        y3="0.46375196"
                        z3="0.04069248"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.88492886"
                        y3="0.27032614"
                        z3="0.08606279"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.16358614"
                        y3="0.09252899"
                        z3="-0.03373136"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.79201191"
                        y3="1.14298978"
                        z3="0.04973965"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.2881861"
                        y3="-1.2455744"
                        z3="-0.19502133"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.65246231"
                        y3="-0.39049179"
                        z3="-0.00060095"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.6365905"
                        y3="-0.47509586"
                        z3="-0.17441546"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.16337215"
                        y3="0.85085044"
                        z3="-0.02315651"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.67084849"
                        y3="-1.50563341"
                        z3="-0.25954684"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.11317485"
                        y3="-0.54031621"
                        z3="0.05130299"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.01825499"
                        y3="1.73024352"
                        z3="0.19847504"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.80220326"
                        y3="-0.76981926"
                        z3="0.91283472"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.70191565"
                        y3="1.46548727"
                        z3="0.13542871"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.47120062"
                        y3="2.18504495"
                        z3="0.16165117"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.44520432"
                        y3="-2.049904"
                        z3="-0.26421953"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.03529262"
                        y3="-2.52934013"
                        z3="-0.3939416"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.74335726"
                        y3="-0.26836209"
                        z3="-0.81726608"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.70277965"
                        y3="-0.40509807"
                        z3="0.97829954"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.8209479"
                        y3="-1.59754769"
                        z3="-0.03644247"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.08810057"
                        y3="1.98636714"
                        z3="0.24906729"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.59814747"
                        y3="2.26078462"
                        z3="-0.68097177"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.54653661"
                        y3="2.12706641"
                        z3="1.12135358"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.82042384"
                        y3="-1.05245646"
                        z3="0.60568892"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.4084227"
                        y3="-1.50389587"
                        z3="1.64240035"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.812888"
                        y3="0.24038755"
                        z3="1.36186992"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">215.5721999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6,12H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,8,12,7,6,11,10,9,1,4,5,3,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:28ClOO1NNC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s3s4s5;s2;s1s7s10;s8s10;s5;s5;s2;s4;s7;s8;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2125</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000029863</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H13ClN2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.34542"
                        y3="2.23943"
                        z3="0.04402"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.99964"
                        y3="-0.79585"
                        z3="-0.32971"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.56162"
                        y3="-1.65388"
                        z3="-0.10617"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.53288"
                        y3="0.46375"
                        z3="0.04069"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.88493"
                        y3="0.27033"
                        z3="0.08606"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.16359"
                        y3="0.09253"
                        z3="-0.03373"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.79201"
                        y3="1.14299"
                        z3="0.04974"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.28819"
                        y3="-1.24557"
                        z3="-0.19502"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.65246"
                        y3="-0.39049"
                        z3="-0.0006"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.63659"
                        y3="-0.4751"
                        z3="-0.17442"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.16337"
                        y3="0.85085"
                        z3="-0.02316"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.67085"
                        y3="-1.50563"
                        z3="-0.25955"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.11318"
                        y3="-0.54032"
                        z3="0.0513"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.01825"
                        y3="1.73024"
                        z3="0.19848"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.8022"
                        y3="-0.76982"
                        z3="0.91284"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.70192"
                        y3="1.46549"
                        z3="0.13543"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.4712"
                        y3="2.18505"
                        z3="0.16165"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.4452"
                        y3="-2.0499"
                        z3="-0.26422"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.03529"
                        y3="-2.52934"
                        z3="-0.39394"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.74336"
                        y3="-0.26836"
                        z3="-0.81727"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.70278"
                        y3="-0.4051"
                        z3="0.9783"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.82095"
                        y3="-1.59755"
                        z3="-0.03644"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.0881"
                        y3="1.98637"
                        z3="0.24907"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.59815"
                        y3="2.26079"
                        z3="-0.68097"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.54654"
                        y3="2.12707"
                        z3="1.12135"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.82042"
                        y3="-1.05246"
                        z3="0.60569"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.40842"
                        y3="-1.5039"
                        z3="1.6424"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.81289"
                        y3="0.24039"
                        z3="1.36187"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
               </bondArray>
               <formula concise="C 10 H 13 Cl 1 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">215.5721999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6,12H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,8,12,7,6,11,10,9,1,4,5,3,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:28ClOO1NNC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s3s4s5;s2;s1s7s10;s8s10;s5;s5;s2;s4;s7;s8;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16425.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=000029863-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000029863</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000256 0.000059 0.037434 0.012007</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.702044e-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">1056.0293350499</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">424</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.345421"
                                 y3="2.239429"
                                 z3="0.044023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.999635"
                                 y3="-0.795846"
                                 z3="-0.329709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.561616"
                                 y3="-1.653877"
                                 z3="-0.106167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.532883"
                                 y3="0.463752"
                                 z3="0.040692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.884929"
                                 y3="0.270326"
                                 z3="0.086063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.163586"
                                 y3="0.092529"
                                 z3="-0.033731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.792012"
                                 y3="1.14299"
                                 z3="0.04974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.288186"
                                 y3="-1.245574"
                                 z3="-0.195021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.652462"
                                 y3="-0.390492"
                                 z3="-0.000601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.63659"
                                 y3="-0.475096"
                                 z3="-0.174415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.163372"
                                 y3="0.85085"
                                 z3="-0.023157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.670848"
                                 y3="-1.505633"
                                 z3="-0.259547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.113175"
                                 y3="-0.540316"
                                 z3="0.051303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.018255"
                                 y3="1.730244"
                                 z3="0.198475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.802203"
                                 y3="-0.769819"
                                 z3="0.912835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.701916"
                                 y3="1.465487"
                                 z3="0.135429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.471201"
                                 y3="2.185045"
                                 z3="0.161651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.445204"
                                 y3="-2.049904"
                                 z3="-0.26422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.035293"
                                 y3="-2.52934"
                                 z3="-0.393942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.743357"
                                 y3="-0.268362"
                                 z3="-0.817266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.70278"
                                 y3="-0.405098"
                                 z3="0.9783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.820948"
                                 y3="-1.597548"
                                 z3="-0.036442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.088101"
                                 y3="1.986367"
                                 z3="0.249067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.598147"
                                 y3="2.260785"
                                 z3="-0.680972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.546537"
                                 y3="2.127066"
                                 z3="1.121354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.820424"
                                 y3="-1.052456"
                                 z3="0.605689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.408423"
                                 y3="-1.503896"
                                 z3="1.6424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.812888"
                                 y3="0.240388"
                                 z3="1.36187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 13 Cl 1 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">215.5721999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6,12H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,8,12,7,6,11,10,9,1,4,5,3,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:28ClOO1NNC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s3s4s5;s2;s1s7s10;s8s10;s5;s5;s2;s4;s7;s8;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 3.127390 0.000000 7.076261 6.620891 0.000000 5.191425 5.686171 2.358858 0.000000 7.493804 7.967179 2.343217 2.360422 0.000000 4.114408 4.267227 2.967445 1.420676 3.727513 0.000000 2.778868 3.767215 4.369622 2.422103 4.757798 1.422534 0.000000 4.642098 3.741023 2.880274 2.508714 4.448803 1.421489 2.453362 0.000000 6.549281 6.672557 1.271038 1.408863 1.401130 2.535530 3.770743 3.068611 0.000000 2.814037 1.408861 5.330622 4.279277 6.569149 2.860590 2.463923 2.471652 5.292584 0.000000 1.824803 2.485446 5.348463 3.717018 6.077078 2.447426 1.404026 2.817952 4.973298 1.415962 0.000000 4.113616 2.435563 4.237836 3.772600 5.842956 2.443412 2.807706 1.408385 4.472315 1.414889 2.418982 0.000000 8.903644 9.124350 2.788417 3.718435 1.472052 4.990607 6.140420 5.452776 2.465816 7.753326 7.408713 6.859405 0.000000 7.382875 8.422985 3.696874 2.793917 1.470297 4.194580 4.848263 5.249359 2.530325 7.020650 6.247797 6.560989 2.525065 0.000000 3.454363 1.479428 7.486371 6.512729 8.788158 5.128225 4.526080 4.672263 7.519992 2.441076 3.235132 3.423636 9.955382 9.195711 0.000000 5.107147 6.151233 3.244670 1.020304 2.489255 2.068837 2.516153 3.379283 2.089665 4.762825 3.917063 4.512106 3.958158 2.332273 6.921309 0.000000 2.877140 4.645104 4.899697 2.644586 4.758963 2.195393 1.096049 3.453962 4.051788 3.446476 2.162793 3.903545 6.214903 4.512584 5.296516 2.289299 0.000000 5.732559 4.618825 2.158939 2.755809 4.163877 2.173121 3.438582 1.090686 2.774010 3.462014 3.908600 2.184932 4.916133 5.222097 5.528052 3.754600 4.353844 0.000000 4.964817 2.620642 4.688371 4.677541 6.566397 3.440787 3.902385 2.177156 5.167633 2.151666 3.402877 1.094924 7.433374 7.425662 3.529783 5.495963 4.998049 2.529734 0.000000 9.467667 9.769434 3.542427 4.358919 2.135402 5.646062 6.742007 6.141795 3.199295 8.407111 8.024937 7.537395 1.107023 2.828804 10.698296 4.499678 6.752645 5.616954 8.111635 0.000000 9.472927 9.797981 3.549990 4.361428 2.134682 5.652832 6.741003 6.162366 3.203576 8.418951 8.028491 7.557369 1.106906 2.829388 10.511516 4.496269 6.744909 5.647243 8.140837 1.801222 0.000000 9.023217 8.861795 2.261109 3.881530 2.092867 4.954532 6.246863 5.123698 2.482056 7.542798 7.401051 6.496279 1.100380 3.431283 9.705220 4.374938 6.508002 4.404957 6.928498 1.796458 1.797016 0.000000 8.439809 9.521693 4.445300 3.873158 2.102139 5.283696 5.943631 6.288650 3.412350 8.118435 7.344887 7.624706 2.534535 1.101240 10.288599 3.427897 5.563538 6.173446 8.458594 2.578804 2.574629 3.605181 0.000000 6.981347 8.197114 4.090156 2.831156 2.152327 4.112963 4.588780 5.256832 2.895945 6.827415 5.967892 6.490440 3.267676 1.109681 9.071420 2.212397 4.156362 5.356937 7.400225 3.319200 3.780158 4.098462 1.777707 0.000000 6.976557 8.221539 4.095413 2.826525 2.152631 4.113140 4.575999 5.273769 2.897629 6.832373 5.961685 6.505728 3.273269 1.109816 8.839507 2.193710 4.131175 5.383787 7.425299 3.784487 3.328919 4.103336 1.776823 1.808016 0.000000 4.156635 2.063029 8.433685 7.529225 9.808855 6.126028 5.514888 5.593218 8.520304 3.328469 4.170378 4.262978 10.959618 10.232734 1.100453 7.946495 6.268394 6.403885 4.184216 11.677356 11.547387 10.674655 11.329499 10.066903 9.905313 0.000000 4.206812 2.134867 7.187588 6.460358 8.622629 5.124574 4.756154 4.518761 7.334522 2.738364 3.655019 3.333425 9.701593 9.140759 1.107338 6.958767 5.594874 5.243188 3.290892 10.518324 10.192390 9.381288 10.213094 9.147461 8.759952 1.808954 0.000000 2.808264 2.143968 7.754140 6.485693 8.790939 5.170576 4.324791 5.010481 7.614840 2.758326 3.051377 3.943349 10.042600 9.031182 1.105561 6.741491 4.906370 5.961303 4.297593 10.790819 10.542440 9.906769 10.115155 8.888235 8.573062 1.805099 1.812406 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H13ClN2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.258106"
                                 y3="1.964509"
                                 z3="-0.116707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.789772"
                                 y3="-1.105053"
                                 z3="-0.391818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.795606"
                                 y3="-1.69906"
                                 z3="-0.050993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.684296"
                                 y3="0.380793"
                                 z3="0.007407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.041117"
                                 y3="0.280651"
                                 z3="0.09082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.331496"
                                 y3="-0.045746"
                                 z3="-0.072064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.664844"
                                 y3="0.969033"
                                 z3="-0.038398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.066164"
                                 y3="-1.405195"
                                 z3="-0.19205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.836328"
                                 y3="-0.430195"
                                 z3="0.011147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.442465"
                                 y3="-0.726353"
                                 z3="-0.229835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.022764"
                                 y3="0.621441"
                                 z3="-0.119161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.43673"
                                 y3="-1.720898"
                                 z3="-0.26573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.299955"
                                 y3="-0.482343"
                                 z3="0.100994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.116639"
                                 y3="1.747671"
                                 z3="0.153435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.610853"
                                 y3="-1.067113"
                                 z3="0.838262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.813343"
                                 y3="1.391028"
                                 z3="0.068994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.385947"
                                 y3="2.02603"
                                 z3="0.040945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.698498"
                                 y3="-2.182321"
                                 z3="-0.223088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.7596"
                                 y3="-2.76205"
                                 z3="-0.368767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.931881"
                                 y3="-0.216422"
                                 z3="-0.768176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.8703"
                                 y3="-0.292193"
                                 z3="1.030398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.049847"
                                 y3="-1.552546"
                                 z3="0.046716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.175008"
                                 y3="2.046798"
                                 z3="0.209173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.689393"
                                 y3="2.230616"
                                 z3="-0.749681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.616574"
                                 y3="2.157664"
                                 z3="1.055395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.612867"
                                 y3="-1.39962"
                                 z3="0.527773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.199905"
                                 y3="-1.759546"
                                 z3="1.59843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.666884"
                                 y3="-0.043101"
                                 z3="1.251208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 13 Cl 1 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">215.5721999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6,12H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,8,12,7,6,11,10,9,1,4,5,3,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:28ClOO1NNC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s3s4s5;s2;s1s7s10;s8s10;s5;s5;s2;s4;s7;s8;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2576881 0.2208398 0.1909789</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7260 NPrTT= 36399 LenC2= 6341 LenP2D= 20664.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 184 RedAO= T EigKep= 3.99D-04 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 176 177 177 177 177 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.65433928262</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.87116057920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.783178703420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.54878028839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.677619709189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.91747487457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.368694586187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.93240359182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014928717245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.95254502820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020141436377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.95362018814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001075159948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.95430943579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000689247641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.95438232128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072885493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.95439290927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010587993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.95439443486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001525591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.95444803427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053599406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.95444823029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000196021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.95444819864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000031649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.95444831618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000117545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.95444832997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.95444833045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.95444833047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.95444833051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1107.95444833</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.103561300770e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.717053661566e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.449508577415e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=148137484.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      123054 IEndB=      123054 NGot=  4160749568 MDV=  4015777805</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4015777805 LenY=  4015743508</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  17020 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 4160749100 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=148022829.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 8.55D-15 1.15D-09 XBig12= 4.00D+02 1.25D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 8.55D-15 1.15D-09 XBig12= 1.08D+02 2.52D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 8.55D-15 1.15D-09 XBig12= 5.63D-01 9.44D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 8.55D-15 1.15D-09 XBig12= 4.58D-04 1.70D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">59 vectors produced by pass 4 Test12= 8.55D-15 1.15D-09 XBig12= 4.94D-08 2.60D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 8.55D-15 1.15D-09 XBig12= 6.36D-12 3.67D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.55D-15 1.15D-09 XBig12= 1.13D-15 2.87D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 406 with 87 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 147.94 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">229.922 -1.650 141.636 0.633 2.135 72.249</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">358.090 2.741 290.960 -5.716 10.102 110.971</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">PT921.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue May  2 00:15:48 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-100.70436 -18.77584 -18.72975 -14.04486 -14.03880 -10.03011 -9.96705 -9.96374 -9.96340 -9.95344 -9.93890 -9.92844 -9.92182 -9.91060 -9.90273 -9.18328 -7.00910 -6.99537 -6.99489 -0.96237 -0.95157 -0.87234 -0.85570 -0.80170 -0.75645 -0.69370 -0.67362 -0.67042 -0.64557 -0.61551 -0.57211 -0.55835 -0.51637 -0.50398 -0.47552 -0.46211 -0.43760 -0.43107 -0.42843 -0.40294 -0.40066 -0.38653 -0.38355 -0.37975 -0.37524 -0.37399 -0.36943 -0.36074 -0.34147 -0.33828 -0.32204 -0.30095 -0.29663 -0.26911 -0.25549 -0.22371 -0.22294 -0.21332 -0.20791 -0.18799</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="124">-0.04563 -0.04031 -0.02025 0.01375 0.03557 0.05390 0.06440 0.08518 0.08917 0.09948 0.11561 0.11765 0.12298 0.13083 0.14388 0.14773 0.15714 0.16531 0.16971 0.17189 0.17873 0.18410 0.19426 0.19792 0.21825 0.22355 0.22993 0.23890 0.26045 0.26300 0.26846 0.27513 0.27848 0.28514 0.29202 0.30887 0.31256 0.32076 0.33122 0.33676 0.34034 0.35543 0.36212 0.37575 0.38137 0.39282 0.40334 0.40885 0.41324 0.42482 0.43597 0.44166 0.45816 0.48410 0.48657 0.50588 0.51444 0.53831 0.55614 0.58909 0.59508 0.61186 0.62945 0.63065 0.64813 0.68135 0.68821 0.69531 0.71600 0.74954 0.79478 0.81227 0.81669 0.82303 0.85813 0.86107 0.88439 0.89030 0.89646 0.91733 0.94311 0.95522 0.97701 0.98751 1.00995 1.01491 1.02082 1.05756 1.06536 1.08414 1.08662 1.09483 1.12668 1.14053 1.15991 1.16618 1.19715 1.26845 1.29772 1.32259 1.39737 1.43331 1.47213 1.71026 1.74571 5.88465 5.91277 5.92720 8.82276 22.26366 22.39422 22.51294 22.51904 22.53882 22.55528 22.57676 22.63297 22.69142 22.77415 31.47995 31.51954 41.55741 41.56245 217.72614</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl O O N N C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.049180 -0.282762 -0.314816 -0.510886 -0.163983 0.524532 -0.487708 -0.336337 0.304521 0.415478 -0.251466 -0.312920 -0.630525 -0.670153 -0.516462 0.326184 0.241182 0.315967 0.250878 0.225781 0.225316 0.290093 0.250475 0.238151 0.235547 0.235734 0.217819 0.229540</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Cl O O N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.049180 -0.282762 -0.314816 -0.184702 -0.163983 0.524532 -0.246526 -0.020370 0.304521 0.415478 -0.251466 -0.062043 0.110665 0.054020 0.166632</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">-1.40375451e+00 1.31579729e+00 7.83451456e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.29921602e+02 -1.65008693e+00 1.41635872e+02 6.33406577e-01 2.13488094e+00 7.22494974e+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">-0.0011 0.0014 0.0021 4.7893 6.1313 8.9925 29.0376 44.3464 71.6707</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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</module>
