<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000217123</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="0.0622"
                        y3="-2.36721"
                        z3="0.08203"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.25418"
                        y3="0.0481"
                        z3="-0.05738"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.59505"
                        y3="-1.27017"
                        z3="0.44412"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.8684"
                        y3="0.44372"
                        z3="0.39622"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.96352"
                        y3="0.34675"
                        z3="-0.85922"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.48463"
                        y3="0.25213"
                        z3="-0.48834"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.86902"
                        y3="1.86108"
                        z3="0.97558"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.05112"
                        y3="-0.95341"
                        z3="-0.04482"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.32467"
                        y3="1.37439"
                        z3="-0.57448"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.39895"
                        y3="-1.06244"
                        z3="0.30275"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.67587"
                        y3="1.28307"
                        z3="-0.23053"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.21456"
                        y3="0.06833"
                        z3="0.20751"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.47869"
                        y3="-0.25956"
                        z3="1.18222"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.1541"
                        y3="1.21337"
                        z3="-1.52403"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.26568"
                        y3="-0.53183"
                        z3="-1.47154"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.44579"
                        y3="1.91656"
                        z3="1.90623"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.28691"
                        y3="2.59549"
                        z3="0.27738"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.84622"
                        y3="2.18325"
                        z3="1.21017"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.95025"
                        y3="0.69581"
                        z3="0.35821"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.91603"
                        y3="2.3253"
                        z3="-0.9150"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.80643"
                        y3="-2.01463"
                        z3="0.64236"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.31347"
                        y3="2.16329"
                        z3="-0.3046"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.26805"
                        y3="0.00116"
                        z3="0.47413"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.4068"
                        y3="-1.58378"
                        z3="-0.1049"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.83889"
                        y3="-1.91946"
                        z3="0.18953"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
               </bondArray>
               <formula concise="C9H13ClN2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">171.56269999999995</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/C9H13ClN2/c1-7(12-11)6-8-4-2-3-5-9(8)10/h2-5,7,12H,6,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,11,12,9,10,5,4,6,8,1,3,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:25ClNNCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s4;s1s6;s6;s8;s9;s10s11;s4;s5;s5;s7;s7;s7;s2;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14017.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=000217123.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000217123</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">35 14 14 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="25">34.9688527 14.0030740 14.0030740 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="25">3 2 2 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="25">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">8 3 4 19 24 25 5 7 13 6 14 15 8 9 16 17 18 10 11 20 12 21 12 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.73 1.451 1.5108 1.0377 1.0289 1.0287 1.5506 1.5312 1.1244 1.4979 1.1087 1.1127 1.4039 1.4045 1.0963 1.0961 1.0977 1.3962 1.3973 1.0896 1.3975 1.09 1.3992 1.0894 1.0888</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">3 3 4 2 2 24 2 2 2 5 5 7 4 4 4 6 6 14 5 5 8 4 4 4 16 16 17 1 1 6 6 6 11 8 8 12 9 9 12 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">4 19 19 24 25 25 5 7 13 7 13 13 6 14 15 14 15 15 8 9 9 16 17 18 17 18 18 6 10 10 11 20 20 12 21 21 12 22 22 11 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">110.4629 105.7289 109.3647 106.1301 108.3742 104.802 106.0104 110.8314 111.3456 111.3748 108.9411 108.3376 111.5726 109.6507 109.6609 111.3475 110.4205 103.9167 121.5059 120.8368 117.6573 111.6079 112.293 110.6198 107.8328 107.0938 107.141 119.6211 118.0185 122.3605 120.7353 119.4863 119.7784 118.8984 120.443 120.6587 120.4059 119.764 119.8301 119.9426 119.8747 120.1827</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">4 4 19 19 3 3 3 19 19 19 2 2 2 7 7 7 13 13 13 2 2 2 5 5 5 13 13 13 4 4 14 14 15 15 5 5 9 9 5 5 8 8 1 1 6 6 6 6 20 20 8 8 21 21 9 9 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="58">24 25 24 25 5 7 13 5 7 13 6 14 15 6 14 15 6 14 15 16 17 18 16 17 18 16 17 18 8 9 8 9 8 9 1 10 1 10 11 20 11 20 12 21 12 21 12 22 12 22 11 23 11 23 10 23 10 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="58">-164.3132 -52.2087 77.4726 -170.423 107.025 -131.986 -11.3151 -137.0087 -16.0197 104.6512 -160.6047 75.5584 -37.9432 78.758 -45.0789 -158.5805 -40.682 -164.5189 81.9795 66.5784 -54.6458 -174.2892 -175.6583 63.1175 -56.5259 -55.8603 -177.0845 63.2721 78.4502 -101.5783 -158.6767 21.2949 -43.7755 136.1961 -0.0909 179.8641 179.9366 -0.1083 -179.8707 0.0387 0.1019 -179.9887 -179.9841 0.0264 0.0601 -179.9293 -0.0501 179.9166 -179.9592 0.0075 -0.0036 -179.9752 179.9859 0.0143 -0.0008 179.9707 -179.9675 0.004</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">135</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">150</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5253 NPrTT= 25941 LenC2= 4935 LenP2D= 16730.</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= 154 RedAO= T EigKep= 7.48D-04 NBF= 154</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 12 out of a maximum of 135</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="69">0.00255 0.00342 0.00513 0.00859 0.00986 0.01533 0.01734 0.02049 0.02079 0.02106 0.02109 0.02115 0.02121 0.02131 0.02367 0.03497 0.04305 0.04336 0.04992 0.05529 0.05541 0.05596 0.05851 0.09321 0.12307 0.13147 0.13777 0.15965 0.15995 0.16000 0.16002 0.16020 0.16049 0.16079 0.16410 0.16737 0.17056 0.18160 0.21944 0.22248 0.22798 0.23735 0.25010 0.26576 0.27262 0.28197 0.29629 0.31205 0.32263 0.32544 0.32789 0.33854 0.34010 0.34100 0.34345 0.34808 0.34848 0.34933 0.34994 0.36205 0.41614 0.41726 0.42882 0.43019 0.44013 0.45331 0.45800 0.46356 0.48946</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.86475684D-08.</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">0.00153991 0.00000127 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000119 0.00000094 0.00000094</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="125">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="125">3.47773 2.70946 2.81623 1.94502 1.93434 1.95142 2.94718 2.90902 2.11418 2.86388 2.08875 2.09132 2.67757 2.68810 2.09154 2.08951 2.08457 2.66025 2.66767 2.07203 2.67074 2.06719 2.67115 2.06960 2.06934 2.02963 1.90478 1.94627 1.95212 2.00215 1.96911 1.89978 1.89539 1.93231 1.96209 1.87709 1.89756 1.98046 1.88260 1.87471 1.92872 1.91435 1.87956 2.14869 2.10987 2.02453 1.93777 1.92380 1.93406 1.88871 1.88040 1.89769 2.08797 2.04088 2.15421 2.13013 2.06117 2.09187 2.07536 2.09726 2.11055 2.09336 2.09308 2.09674 2.08876 2.08776 2.10665 -1.65742 0.61382 2.40603 -1.60592 1.26706 -2.87480 -0.79271 -2.81709 -0.67576 1.40633 -2.94433 1.19614 -0.82546 1.23822 -0.90450 -2.92610 -0.85001 -2.99272 1.26886 1.09169 -1.00098 -3.10249 -3.08833 1.10219 -0.99932 -1.01205 -3.10472 1.07696 1.39491 -1.73127 -2.77122 0.38579 -0.70161 2.45539 0.03745 -3.12160 -3.11886 0.00527 3.12185 -0.02656 -0.00537 3.12940 3.12384 -0.01227 -0.00073 -3.13684 0.00101 3.13859 -3.13365 0.00394 -0.00396 -3.13999 3.13212 -0.00392 0.00383 3.13980 -3.13375 0.00222</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="125">0.00002 0.00003 0.00003 -0.00001 0.00004 0.00007 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00002 0.00003 0.00004 -0.00005 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00003 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="125">-0.00026 0.00005 0.00004 0.00000 0.00002 -0.00003 -0.00001 -0.00006 0.00001 0.00012 -0.00002 -0.00001 0.00006 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00010 0.00001 0.00006 0.00010 0.00010 -0.00004 -0.00014 -0.00009 0.00000 0.00004 0.00012 0.00006 0.00010 -0.00003 0.00008 0.00000 -0.00007 -0.00009 -0.00002 -0.00004 0.00006 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00006 0.00006 0.00008 -0.00013 0.00002 -0.00002 -0.00001 0.00008 -0.00005 -0.00003 -0.00005 0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00003 0.00008 -0.00019 -0.00009 -0.00093 -0.00102 -0.00100 -0.00079 -0.00087 -0.00085 0.00007 0.00003 0.00011 0.00024 0.00020 0.00028 0.00006 0.00002 0.00010 -0.00013 -0.00014 -0.00008 -0.00033 -0.00034 -0.00029 -0.00011 -0.00013 -0.00007 -0.00024 -0.00010 -0.00021 -0.00007 -0.00036 -0.00023 -0.00025 0.00010 -0.00038 -0.00002 0.00001 -0.00010 0.00013 0.00002 0.00028 0.00020 -0.00007 -0.00015 -0.00014 -0.00011 -0.00003 0.00000 0.00006 -0.00001 0.00014 0.00007 0.00004 0.00011 0.00001 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="125">0.00031 -0.00027 -0.00004 -0.00003 0.00002 0.00014 0.00011 0.00006 0.00002 -0.00016 -0.00001 0.00004 -0.00004 0.00000 0.00003 0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00056 0.00007 0.00012 0.00018 -0.00009 0.00009 0.00021 -0.00033 0.00015 -0.00022 0.00009 0.00003 0.00002 -0.00019 0.00014 -0.00001 0.00000 0.00004 0.00005 -0.00009 -0.00005 0.00006 -0.00003 0.00003 -0.00004 0.00002 -0.00004 -0.00014 0.00018 -0.00005 0.00005 -0.00001 -0.00011 0.00006 0.00004 0.00010 -0.00005 -0.00004 -0.00004 0.00007 -0.00003 -0.00058 -0.00044 -0.00117 -0.00103 -0.00099 -0.00062 -0.00058 -0.00014 0.00023 0.00027 0.00192 0.00170 0.00180 0.00150 0.00128 0.00138 0.00145 0.00123 0.00132 0.00002 -0.00003 -0.00007 0.00037 0.00032 0.00028 0.00025 0.00020 0.00015 -0.00004 -0.00013 0.00011 0.00002 0.00019 0.00010 0.00023 0.00006 0.00031 0.00014 -0.00004 0.00003 -0.00013 -0.00006 -0.00022 -0.00012 -0.00006 0.00004 0.00003 0.00008 -0.00004 0.00001 -0.00004 0.00006 -0.00015 -0.00004 0.00006 -0.00005 0.00000 -0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="125">0.00005 -0.00022 0.00000 -0.00003 0.00005 0.00010 0.00010 0.00000 0.00003 -0.00004 -0.00002 0.00003 0.00001 -0.00001 0.00002 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00009 0.00057 0.00013 0.00021 0.00027 -0.00014 -0.00004 0.00012 -0.00033 0.00019 -0.00010 0.00015 0.00013 -0.00001 -0.00011 0.00014 -0.00007 -0.00009 0.00002 0.00001 -0.00002 -0.00005 0.00008 -0.00002 0.00004 0.00000 -0.00004 0.00001 -0.00006 0.00005 -0.00002 0.00004 -0.00002 -0.00003 0.00002 0.00001 0.00005 -0.00002 -0.00002 -0.00002 0.00005 -0.00003 -0.00061 -0.00036 -0.00137 -0.00112 -0.00192 -0.00163 -0.00157 -0.00092 -0.00064 -0.00058 0.00199 0.00173 0.00190 0.00174 0.00148 0.00166 0.00151 0.00125 0.00142 -0.00010 -0.00017 -0.00016 0.00004 -0.00002 -0.00001 0.00013 0.00007 0.00008 -0.00028 -0.00023 -0.00010 -0.00006 -0.00018 -0.00013 -0.00003 0.00016 -0.00007 0.00012 -0.00004 -0.00007 0.00000 -0.00003 0.00005 0.00007 -0.00013 -0.00011 -0.00011 -0.00003 -0.00007 0.00001 0.00002 0.00005 -0.00001 0.00003 0.00010 0.00006 0.00002 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="125">3.47778 2.70924 2.81623 1.94499 1.93439 1.95153 2.94728 2.90902 2.11421 2.86385 2.08873 2.09135 2.67758 2.68809 2.09156 2.08954 2.08453 2.66025 2.66766 2.07202 2.67074 2.06720 2.67116 2.06962 2.06934 2.02972 1.90535 1.94640 1.95233 2.00243 1.96897 1.89974 1.89551 1.93198 1.96228 1.87699 1.89771 1.98060 1.88258 1.87460 1.92886 1.91427 1.87946 2.14871 2.10987 2.02451 1.93772 1.92388 1.93404 1.88874 1.88039 1.89765 2.08798 2.04082 2.15426 2.13011 2.06120 2.09185 2.07533 2.09727 2.11057 2.09341 2.09306 2.09672 2.08874 2.08782 2.10662 -1.65803 0.61346 2.40466 -1.60704 1.26514 -2.87643 -0.79428 -2.81801 -0.67640 1.40575 -2.94234 1.19787 -0.82356 1.23996 -0.90301 -2.92444 -0.84850 -2.99147 1.27028 1.09158 -1.00115 -3.10265 -3.08828 1.10217 -0.99933 -1.01191 -3.10465 1.07704 1.39463 -1.73151 -2.77132 0.38573 -0.70179 2.45527 0.03743 -3.12144 -3.11893 0.00539 3.12181 -0.02664 -0.00537 3.12936 3.12390 -0.01220 -0.00086 -3.13695 0.00090 3.13856 -3.13372 0.00395 -0.00394 -3.13994 3.13211 -0.00389 0.00393 3.13986 -3.13373 0.00220</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">0.000072 0.000015 0.007269 0.001540</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">-1.753272e-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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">8 3 4 19 24 25 5 7 13 6 14 15 8 9 16 17 18 10 11 20 12 21 12 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.8403 1.4338 1.4903 1.0293 1.0236 1.0326 1.5596 1.5394 1.1188 1.5155 1.1053 1.1067 1.4169 1.4225 1.1068 1.1057 1.1031 1.4077 1.4117 1.0965 1.4133 1.0939 1.4135 1.0952 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">3 3 4 2 2 24 2 2 2 5 5 7 4 4 4 6 6 14 5 5 8 4 4 4 16 16 17 1 1 6 6 6 11 8 8 12 9 9 12 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">4 19 19 24 25 25 5 7 13 7 13 13 6 14 15 14 15 15 8 9 9 16 17 18 17 18 18 6 10 10 11 20 20 12 21 21 12 22 22 11 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">116.2891 109.1356 111.5131 111.8482 114.7149 112.8214 108.8494 108.5977 110.7131 112.4195 107.5493 108.7223 113.4722 107.8649 107.4128 110.5077 109.6839 107.6906 123.111 120.8864 115.9971 111.0261 110.2257 110.8138 108.2149 107.7389 108.7295 119.6319 116.9338 123.4271 122.0475 118.0961 119.8552 118.9093 120.1641 120.9259 119.9407 119.9247 120.1342 119.6771 119.6201 120.7021</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">4 4 19 19 3 3 3 19 19 19 2 2 2 7 7 7 13 13 13 2 2 2 5 5 5 13 13 13 4 4 14 14 15 15 5 5 9 9 5 5 8 8 1 1 6 6 6 6 20 20 8 8 21 21 9 9 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="57">24 25 24 25 5 7 13 5 7 13 6 14 15 6 14 15 6 14 15 16 17 18 16 17 18 16 17 18 8 9 8 9 8 9 1 10 1 10 11 20 11 20 12 21 12 21 12 22 12 22 11 23 11 23 10 23 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="57">-94.963 35.1692 137.8553 -92.0125 72.5974 -164.7138 -45.4187 -161.4072 -38.7184 80.5766 -168.6977 68.5337 -47.2956 70.9448 -51.8238 -167.6531 -48.7018 -171.4704 72.7003 62.5492 -57.3521 -177.7598 -176.9481 63.1507 -57.257 -57.986 -177.8873 61.705 79.9222 -99.1945 -158.7792 22.1042 -40.1996 140.6838 2.146 -178.8544 -178.6974 0.3022 178.869 -1.522 -0.3078 179.3012 178.9831 -0.7031 -0.0416 -179.7278 0.0576 179.8282 -179.5447 0.2258 -0.2267 -179.9081 179.457 -0.2244 0.2192 179.8972 -179.5508</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="0.062199"
                                 y3="-2.367212"
                                 z3="0.082028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.254181"
                                 y3="0.0481"
                                 z3="-0.057376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.595048"
                                 y3="-1.270168"
                                 z3="0.44412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.868403"
                                 y3="0.443724"
                                 z3="0.39622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.963517"
                                 y3="0.346754"
                                 z3="-0.859218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.484629"
                                 y3="0.252127"
                                 z3="-0.488342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.869015"
                                 y3="1.861078"
                                 z3="0.975575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.05112"
                                 y3="-0.953407"
                                 z3="-0.044823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.324671"
                                 y3="1.374386"
                                 z3="-0.574481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.398955"
                                 y3="-1.062443"
                                 z3="0.302754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.67587"
                                 y3="1.283065"
                                 z3="-0.23053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.214563"
                                 y3="0.068328"
                                 z3="0.207507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.47869"
                                 y3="-0.259556"
                                 z3="1.182219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.154096"
                                 y3="1.213366"
                                 z3="-1.524034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.265677"
                                 y3="-0.53183"
                                 z3="-1.47154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.44579"
                                 y3="1.916556"
                                 z3="1.906231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.286914"
                                 y3="2.595491"
                                 z3="0.277382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.84622"
                                 y3="2.183246"
                                 z3="1.210169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.950245"
                                 y3="0.695808"
                                 z3="0.358211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.91603"
                                 y3="2.325302"
                                 z3="-0.914998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.806427"
                                 y3="-2.014627"
                                 z3="0.64236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.313472"
                                 y3="2.16329"
                                 z3="-0.304598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.268048"
                                 y3="0.00116"
                                 z3="0.474134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.406796"
                                 y3="-1.583783"
                                 z3="-0.104903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.838891"
                                 y3="-1.919456"
                                 z3="0.189534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                        </bondArray>
                        <formula concise="C9H13ClN2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">171.56269999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13ClN2/c1-7(12-11)6-8-4-2-3-5-9(8)10/h2-5,7,12H,6,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,11,12,9,10,5,4,6,8,1,3,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:25ClNNCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s4;s1s6;s6;s8;s9;s10s11;s4;s5;s5;s7;s7;s7;s2;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.105063 0.000000 3.835371 1.451041 0.000000 3.424515 1.510844 2.433315 0.000000 3.050188 2.445258 3.352325 1.550596 0.000000 2.713799 3.769093 4.453160 2.521095 1.497875 0.000000 4.733545 2.504508 3.614739 1.531191 2.545500 3.204905 0.000000 1.730000 4.420270 4.682551 3.266513 2.532276 1.403899 4.182072 0.000000 4.003048 4.795031 5.677574 3.464695 2.524462 1.404477 3.583179 2.402912 0.000000 2.685437 5.772430 5.999267 4.526325 3.826517 2.453278 5.216822 1.396194 2.803884 0.000000 4.500388 6.059755 6.804305 4.663446 3.810127 2.435331 4.737591 2.770579 1.397276 2.421256 0.000000 3.985599 6.474197 6.943944 5.100302 4.321085 2.823212 5.444873 2.405847 2.426723 1.397473 1.399161 0.000000 2.833191 2.187148 2.458678 1.124399 2.191000 2.628158 2.166136 2.896032 3.689796 4.056380 4.651442 4.804601 0.000000 4.108448 2.814123 3.999977 2.188597 1.108746 2.163806 2.679307 3.427236 2.659298 4.597894 4.043099 4.836789 3.098171 0.000000 2.746899 2.508052 3.104974 2.191692 1.112721 2.155189 3.475399 2.753325 3.338904 4.105995 4.513285 4.822026 2.676181 1.749547 0.000000 5.288515 2.828494 3.689685 2.186948 3.508436 4.134206 1.096297 4.926630 4.545795 5.909072 5.585558 6.192028 2.488963 3.732247 4.335504 0.000000 5.494080 2.745336 4.084402 2.195308 2.846060 3.709331 1.096118 4.882721 3.906445 5.944619 5.158455 6.054559 3.102136 2.537449 3.725827 1.771819 0.000000 4.775416 3.458872 4.479839 2.175617 2.769264 2.895742 1.097696 3.874725 2.924380 4.678575 3.910378 4.687021 2.523506 2.917417 3.839159 1.764724 1.765117 0.000000 5.055500 1.037662 1.999652 2.097393 3.244151 4.536696 2.463841 5.281666 5.399548 6.588388 6.678090 7.193811 2.774940 3.410156 3.473037 2.479915 2.526262 3.545881 0.000000 4.872656 4.828232 5.926587 3.607311 2.729553 2.160138 3.397977 3.394906 1.089578 3.893431 2.156801 3.411334 4.100548 2.427498 3.637690 4.407748 3.428356 2.764424 5.287433 0.000000 2.822955 6.440143 6.447666 5.287543 4.695033 3.436191 6.082095 2.163218 3.893804 1.089963 3.413760 2.166650 4.661968 5.549680 4.821752 6.681119 6.879573 5.593422 7.285590 4.983367 0.000000 5.589786 6.904289 7.750926 5.504533 4.679748 3.418868 5.346807 3.859990 2.156510 3.407429 1.089412 2.158912 5.571860 4.727425 5.440040 6.173957 5.647107 4.426958 7.440054 2.479227 4.313794 0.000000 4.842737 7.541130 7.965265 6.152883 5.409855 3.911982 6.432284 3.395459 3.413035 2.157344 2.162143 1.088776 5.796064 5.904385 5.889978 7.127080 7.052432 5.608831 8.248413 4.308985 2.495603 2.488462 0.000000 4.540993 1.998455 1.028939 3.287149 4.018972 5.238667 4.413030 5.494527 6.466914 6.837852 7.641908 7.804626 3.461801 4.518632 3.583424 4.488048 4.701741 5.347675 2.370538 6.653546 7.264614 8.583879 8.837434 0.000000 2.937408 2.026008 1.028670 2.563042 3.122918 4.027539 3.981326 4.015017 5.363615 5.308702 6.391024 6.371492 2.364495 3.948344 2.675757 4.220967 4.549411 4.673820 2.846606 5.773854 5.664250 7.400308 7.367384 1.630244 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2641097 0.5721771 0.4229274</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-9.92069 -9.91498 -9.91160 -9.90952 -9.90868 -9.89324 -9.88451 -9.19212 -7.01712 -7.00414 -7.00360 -0.87380 -0.83392 -0.77316 -0.74123 -0.70158 -0.67086 -0.64500 -0.62104 -0.55770 -0.54641 -0.51781 -0.46810 -0.44602 -0.43572 -0.42944 -0.41475 -0.39438 -0.38967 -0.38119 -0.36210 -0.35632 -0.34951 -0.33410 -0.32034 -0.31396 -0.30228 -0.30088 -0.29055 -0.27269 -0.25681 -0.23141 -0.21751 -0.12685</array>
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="154">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="154">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="154">0.74381 1.22406 0.97434 1.00969 1.08548 0.92585 1.79703 1.78990 1.80222 0.22725 0.22785 0.22748 0.85586 0.76572 0.91544 0.82268 0.66931 0.95697 1.15958 0.83071 0.85545 0.80831 0.91159 0.83593 1.21791 0.16059 0.07288 0.49217 1.15957 0.83079 0.86399 0.81935 0.96434 0.83633 1.19751 0.19058 0.12572 0.55160 1.17443 0.81411 0.73659 0.55436 0.78427 0.89874 0.88140 0.01842 0.10917 0.10491 1.17427 0.81409 0.72326 0.67079 0.85826 0.93868 0.88298 0.05850 0.32466 0.13433 1.17436 0.81390 0.75737 0.33303 0.92085 0.89670 0.78466 -0.11103 -0.31303 0.12395 1.17421 0.81431 0.72523 0.69884 0.93196 0.87517 0.92124 0.26114 0.15247 0.21826 1.17436 0.81379 0.74519 0.69751 0.90314 0.83420 0.86418 0.08312 0.00725 0.25203 1.17437 0.81402 0.75450 0.53184 0.91932 0.92328 0.78469 0.07480 0.19009 0.24641 1.17435 0.81404 0.75352 0.50372 0.89948 0.94035 0.79120 -0.00648 0.14460 0.21792 1.17438 0.81413 0.75508 0.50869 0.92162 0.92570 0.77687 0.05382 0.09693 0.21384 1.17438 0.81415 0.75541 0.52082 0.93516 0.90602 0.78122 0.14851 -0.02643 0.22055 0.50905 0.24384 0.51213 0.26384 0.50631 0.24824 0.51348 0.25330 0.51296 0.26794 0.51306 0.24238 0.50736 0.21575 0.51862 0.23312 0.51455 0.23201 0.51871 0.24923 0.51821 0.24535 0.50959 0.22484 0.50479 0.21414</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.9512 1.3690 -0.3268</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6987</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-72.1537 -74.4257 -84.2492</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.3459 3.8685 1.2766</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.7892 2.5171 -7.3063 -0.3459 3.8685 1.2766</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">36.9417 42.5777 -9.8124 5.1853 13.2117 -5.5982 13.4758 16.5185 -8.3574 -15.8325</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2028.9949 -970.3870 -236.8647 -12.9005 139.4957 4.3813 -1.9652 70.8968 17.0327 -481.2701 -482.5500 -210.0554 40.2466 36.8000 -26.2237</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="0.121807"
                                 y3="-2.517995"
                                 z3="0.296739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.351843"
                                 y3="0.213223"
                                 z3="0.127641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.730018"
                                 y3="-1.151048"
                                 z3="-0.099271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.92671"
                                 y3="0.45112"
                                 z3="0.492807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.039635"
                                 y3="0.234095"
                                 z3="-0.771429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.443864"
                                 y3="0.181505"
                                 z3="-0.466126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.797231"
                                 y3="1.874942"
                                 z3="1.063492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.089473"
                                 y3="-0.973816"
                                 z3="0.039889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.270487"
                                 y3="1.322548"
                                 z3="-0.661499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.462269"
                                 y3="-1.022936"
                                 z3="0.347709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.650182"
                                 y3="1.307948"
                                 z3="-0.363106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.249605"
                                 y3="0.133172"
                                 z3="0.145429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.590233"
                                 y3="-0.279426"
                                 z3="1.270461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.25963"
                                 y3="1.049817"
                                 z3="-1.484122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.357726"
                                 y3="-0.716721"
                                 z3="-1.239949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.392849"
                                 y3="1.987265"
                                 z3="1.98957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.159632"
                                 y3="2.616219"
                                 z3="0.327424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.746732"
                                 y3="2.104549"
                                 z3="1.309604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.992714"
                                 y3="0.630929"
                                 z3="0.816253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.808455"
                                 y3="2.232281"
                                 z3="-1.06295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.906763"
                                 y3="-1.945682"
                                 z3="0.731905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.254716"
                                 y3="2.205847"
                                 z3="-0.529681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.319019"
                                 y3="0.107466"
                                 z3="0.37957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.687983"
                                 y3="-1.397969"
                                 z3="-1.091763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.251204"
                                 y3="-1.838035"
                                 z3="0.505004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                        </bondArray>
                        <formula concise="C9H13ClN2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">171.56269999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13ClN2/c1-7(12-11)6-8-4-2-3-5-9(8)10/h2-5,7,12H,6,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,11,12,9,10,5,4,6,8,1,3,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:25ClNNCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s4;s1s6;s6;s8;s9;s10s11;s4;s5;s5;s7;s7;s7;s2;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.422035 0.000000 4.106328 1.433786 0.000000 3.612549 1.490283 2.483831 0.000000 3.172370 2.480941 3.099771 1.559582 0.000000 2.823648 3.841999 4.396769 2.571355 1.515502 0.000000 4.854741 2.460476 3.774162 1.539387 2.575513 3.198432 0.000000 1.840336 4.598048 4.824756 3.366443 2.578834 1.416908 4.182851 0.000000 4.121584 4.818639 5.607124 3.509114 2.556068 1.422482 3.562531 2.407904 0.000000 2.777690 5.948144 6.209721 4.632174 3.885349 2.487361 5.201287 1.407742 2.817826 0.000000 4.633132 6.120748 6.842749 4.734415 3.864536 2.479379 4.704906 2.793683 1.411668 2.444093 0.000000 4.103011 6.601957 7.101003 5.197692 4.387299 2.872023 5.417301 2.429554 2.445946 1.413294 1.413511 0.000000 2.981679 2.156852 2.685996 1.118776 2.176276 2.713990 2.174162 3.029406 3.805589 4.222209 4.813461 4.985976 0.000000 4.220084 2.770383 3.586703 2.170641 1.105319 2.166142 2.731334 3.454848 2.674431 4.637288 4.075528 4.881482 3.076346 0.000000 2.791956 2.590676 2.667875 2.165650 1.106681 2.156697 3.495100 2.773601 3.376497 4.148107 4.575092 4.885600 2.558797 1.786029 0.000000 5.430152 2.744753 4.000036 2.194841 3.539479 4.163911 1.106796 4.969489 4.570564 5.943837 5.606132 6.218988 2.509821 3.772205 4.337374 0.000000 5.618368 2.689919 4.103715 2.183863 2.852436 3.651814 1.105723 4.850537 3.797009 5.882673 5.032168 5.954703 3.098111 2.558383 3.769377 1.792401 0.000000 4.811254 3.429395 4.635066 2.189368 2.813377 2.875557 1.103104 3.802651 2.926764 4.583022 3.869309 4.605685 2.529103 3.029922 3.851376 1.784884 1.795208 0.000000 5.207197 1.029261 2.020552 2.098885 3.376223 4.640011 2.535516 5.385774 5.510297 6.679941 6.780656 7.290332 2.609016 3.596796 3.603788 2.403308 2.746000 3.598798 0.000000 4.988523 4.775162 5.742241 3.615804 2.737365 2.166750 3.382166 3.402100 1.096472 3.914269 2.176266 3.438845 4.184158 2.419211 3.663370 4.430153 3.300014 2.839706 5.398791 0.000000 2.876264 6.648019 6.735664 5.400398 4.752421 3.467863 6.069158 2.173926 3.911560 1.093911 3.442527 2.187037 4.825912 5.589510 4.856380 6.718310 6.829562 5.485083 7.365380 5.007972 0.000000 5.728243 6.931756 7.761476 5.565225 4.731565 3.464518 5.307529 3.888823 2.175950 3.438433 1.095186 2.179858 5.735034 4.756751 5.506406 6.187843 5.497109 4.405090 7.537715 2.503851 4.352914 0.000000 4.951414 7.675726 8.160892 6.256202 5.482337 3.967053 6.403143 3.422649 3.442934 2.174016 2.185805 1.095048 5.988542 5.956735 5.960501 7.153665 6.947625 5.524051 8.339641 4.349686 2.516749 2.522435 0.000000 4.206768 2.048384 1.023610 3.005341 3.127298 4.467474 4.351093 4.927943 5.672105 6.327585 6.930026 7.211460 3.351387 3.470231 2.432315 4.757289 4.523677 5.165767 2.801751 5.779057 6.864141 7.842480 8.279085 0.000000 3.447162 2.088107 1.032649 2.644742 3.288471 4.321477 4.026430 4.450245 5.638768 5.773465 6.743677 6.802607 2.402917 4.032701 2.808463 4.192091 4.589492 4.739591 2.596631 5.958757 6.163086 7.729848 7.817224 1.712921 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1876686 0.5534692 0.4085588</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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5253 NPrTT= 25941 LenC2= 4922 LenP2D= 16659.</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= 154 RedAO= T EigKep= 8.15D-04 NBF= 154</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154</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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-919.295024789783</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.361234057840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066209268058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.535382201407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.174148143567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.533133137738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002249063669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.551147338011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018014200273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.552404291034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001256953023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.552427353088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023062054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.552432001815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004648727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.552407453832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000024547983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.552407315442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000138390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.552407615299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000299857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.552407752599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.552407756241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.552407756331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.552407756348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.552407756351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-919.552407756</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.164370311723e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.743397027490e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.116630961715e+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=73181536.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       91596 IEndB=       91596 NGot=   939524096 MDV=   868204421</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   868204421 LenY=   868180264</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=  11935 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">3.74235450e-01 5.38601577e-01 -1.28560183e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">17 7 7 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">-0.024870590 -0.040693436 0.003012049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008385886 0.029504078 -0.001508103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010049861 -0.025980633 0.008425615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010445187 -0.003261989 -0.006868135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002690295 -0.002895274 -0.009812129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003750469 0.003728364 -0.007744085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002554299 0.000712338 0.003330665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017936900 0.023803104 -0.000709304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000968491 0.003828521 -0.000358944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004580118 -0.005911204 0.002986738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007313771 0.010339020 -0.000356960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009690797 0.000068712 0.002204103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007337876 0.003127845 -0.004698419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000659140 0.001043162 0.004520453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000474235 0.001089554 0.006448888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003534130 -0.001274988 0.005272723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003496503 0.002516376 -0.006359627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004717721 0.000866867 0.000668204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003708088 -0.001670662 0.002196710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002626605 0.003010124 -0.002021840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000657188 -0.002933271 0.000824435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002718085 0.003302790 -0.000288885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004199571 -0.000669799 0.001078572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006102695 -0.001472580 -0.001243109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007288393 -0.000177020 0.001000384</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.040693436</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009052514</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">-919.574293647593</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.574312451433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018803840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.574312169505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000281928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.574312725100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000555595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.574312729645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.574312734883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.574312734973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.574312734980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.574312735001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-919.574312735</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">9.158770372942e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.717521307799e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.103979287655e+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=73181536.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       91596 IEndB=       91596 NGot=   939524096 MDV=   868204421</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   868204421 LenY=   868180264</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=  11935 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="154">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="154">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="154">-100.705387 -14.001377 -13.991968 -9.968995 -9.932111 -9.930939 -9.923046 -9.920069 -9.917845 -9.917319 -9.900497 -9.887325 -9.184405 -7.009871 -6.996632 -6.996267 -0.871377 -0.812679 -0.761425 -0.738320 -0.702038 -0.672841 -0.645616 -0.621581 -0.557447 -0.547890 -0.515986 -0.466823 -0.443218 -0.439965 -0.431297 -0.422959 -0.408133 -0.395308 -0.385992 -0.366360 -0.357471 -0.345360 -0.336900 -0.319661 -0.315888 -0.307145 -0.300451 -0.289754 -0.271273 -0.234439 -0.223198 -0.188731 -0.173623 -0.050715 -0.048274 -0.020689 0.067043 0.077890 0.083833 0.100104 0.106444 0.116311 0.122755 0.127925 0.130634 0.137879 0.139537 0.150874 0.160798 0.167132 0.183406 0.194731 0.201905 0.212433 0.224626 0.236000 0.242667 0.249309 0.260217 0.275092 0.291299 0.295169 0.313451 0.328885 0.334703 0.349523 0.352132 0.354408 0.358134 0.376074 0.378129 0.389935 0.403674 0.416177 0.426014 0.443664 0.447912 0.463222 0.472984 0.480895 0.502639 0.516019 0.529520 0.537772 0.542705 0.567398 0.586913 0.603493 0.620535 0.645587 0.649862 0.677940 0.689687 0.733573 0.741664 0.762625 0.793344 0.822599 0.881067 0.894887 0.915267 0.924810 0.931175 0.947911 0.977554 0.989623 1.027094 1.045244 1.054024 1.087336 1.102446 1.120751 1.136533 1.160766 1.196394 1.209899 1.274690 1.307121 1.335113 1.411816 1.465326 1.488990 5.887169 5.912649 5.939477 8.833711 22.292629 22.508231 22.551794 22.561820 22.635171 22.653868 22.660806 22.689593 22.769828 31.425749 31.497427 217.738286</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="154">137.016880 22.050220 22.050682 15.955474 15.955302 15.960157 15.954692 15.956114 15.954869 15.955873 15.955904 15.956318 21.398137 20.479511 20.497240 20.497257 1.885188 1.859867 2.317880 1.568716 1.667044 1.959004 1.737817 1.466138 1.474244 1.572495 1.461404 1.134250 1.369632 1.313581 1.269205 1.398248 1.464636 1.093589 1.526635 1.380822 1.202272 1.152725 1.200125 1.456965 1.540447 1.271310 1.317090 1.686749 2.344997 1.222971 1.585649 1.737802 1.704392 1.417558 1.529426 2.648133 1.451877 1.349660 1.644581 1.236344 1.241910 1.106556 1.177948 1.162570 1.171383 1.257563 1.693210 1.274317 1.266203 1.094505 1.323239 1.661204 1.361915 1.350326 1.395372 1.345556 1.245932 1.249714 1.158021 1.335325 1.733572 1.231077 1.584682 1.405199 1.789648 1.778453 1.819026 1.870518 1.541311 1.793652 1.781961 2.019871 1.899131 1.811246 2.212224 2.262507 2.412054 2.031830 2.099653 1.888143 2.029732 1.867684 2.297046 2.326380 2.153903 2.164402 1.901753 3.083278 1.934051 2.351303 1.888583 2.827155 2.757822 2.612188 2.555883 2.478765 2.814545 2.514275 2.965064 2.954514 3.000685 2.876871 3.041520 2.834536 2.989580 3.058430 3.108858 3.027464 2.903312 2.885095 2.736933 2.862050 2.766314 2.832481 2.809036 2.892889 2.812140 3.250528 2.934179 2.960395 3.065845 3.481958 16.517573 16.578739 16.512322 34.873122 57.408593 57.412543 57.409994 57.406924 57.386747 57.393952 57.393928 57.391413 57.383207 80.087821 80.056615 561.954583</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.158770372942D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1622.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-21T13:04:22.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">Cl N N 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="25">-0.020910 -0.345125 -0.539777 -0.076403 -0.579812 0.619252 -0.772813 -0.374753 -0.413330 -0.232694 -0.241054 -0.229783 0.247115 0.224027 0.245449 0.233228 0.219096 0.244558 0.276895 0.248259 0.253436 0.232059 0.236437 0.265573 0.281071</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="44">-9.93094 -9.92305 -9.92007 -9.91785 -9.91732 -9.90050 -9.88733 -9.18440 -7.00987 -6.99663 -6.99627 -0.87138 -0.81268 -0.76143 -0.73832 -0.70204 -0.67284 -0.64562 -0.62158 -0.55745 -0.54789 -0.51599 -0.46682 -0.44322 -0.43997 -0.43130 -0.42296 -0.40813 -0.39531 -0.38599 -0.36636 -0.35747 -0.34536 -0.33690 -0.31966 -0.31589 -0.30715 -0.30045 -0.28975 -0.27127 -0.23444 -0.22320 -0.18873 -0.17362</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="154">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="154">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="154">0.74383 1.22403 0.97463 1.01019 1.08615 0.93052 1.79762 1.78803 1.80193 0.22778 0.22857 0.22787 0.85667 0.73452 0.90746 0.87435 0.69411 0.97225 1.15944 0.83094 0.84057 0.78009 0.92137 0.89680 1.18433 0.13304 0.15977 0.39749 1.15935 0.83118 0.84148 0.74910 1.23346 0.83522 0.97912 0.57060 0.14124 0.22537 1.17444 0.81412 0.73735 0.54366 0.78757 0.89623 0.87788 0.00015 0.13122 0.12420 1.17426 0.81410 0.72270 0.67615 0.84842 0.94479 0.88480 0.07097 0.28640 0.14176 1.17441 0.81394 0.75733 0.36899 0.91385 0.88329 0.78192 -0.11875 -0.29606 0.11733 1.17423 0.81431 0.72362 0.70077 0.92826 0.87078 0.91575 0.25110 0.14526 0.20887 1.17451 0.81379 0.74300 0.74361 0.88932 0.78673 0.84897 0.07382 0.00786 0.24093 1.17441 0.81404 0.75457 0.54498 0.91475 0.90746 0.78584 0.07361 0.17909 0.24986 1.17438 0.81407 0.75443 0.51790 0.89338 0.93071 0.79175 -0.00745 0.13727 0.22284 1.17441 0.81415 0.75503 0.52039 0.91443 0.91617 0.77656 0.04705 0.10853 0.21235 1.17442 0.81417 0.75548 0.53431 0.93237 0.89180 0.77976 0.14738 -0.01405 0.21531 0.51453 0.26403 0.51181 0.26009 0.50899 0.26376 0.51037 0.27668 0.50799 0.26928 0.50984 0.25010 0.50513 0.21806 0.51521 0.24187 0.51168 0.23356 0.51528 0.25356 0.51484 0.25004 0.50288 0.20370 0.49963 0.23590</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">Cl N N 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="25">-0.080485 -0.303834 -0.566110 -0.086816 -0.564351 0.603767 -0.732951 -0.322529 -0.398602 -0.229263 -0.239087 -0.230936 0.221442 0.228102 0.227248 0.212957 0.222735 0.240058 0.276807 0.242917 0.254761 0.231161 0.235123 0.293417 0.264468</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">8.20674839e-01 5.30316565e-01 1.90667790e-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">2.0859 1.3479 0.4846</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5304</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.8219 -76.9027 -79.2957</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.3646 -0.7593 -0.1759</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.4818 2.4374 0.0444 0.3646 -0.7593 -0.1759</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">118.4739 49.3328 -12.7188 10.7053 22.3926 11.1127 -5.9919 12.7122 -8.1236 -12.3717</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2527.8551 -1024.8698 -249.1748 -71.2141 45.2206 17.7270 -1.2585 54.8546 21.5249 -530.2254 -419.1494 -209.7342 22.0685 18.9568 0.5691</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">-919.5743127</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.115E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.646E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.8451565,1.8121395,0.033017,0.2710561,-0.5645203,-0.1307819</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H13Cl1N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.8206748 0.5303166 0.1906678</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="0.121807"
                        y3="-2.51799511"
                        z3="0.29673868">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000009753 -0.000009788 0.000018070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000062978 -0.000058822 0.000067225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000013386 0.000093681 -0.000014969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000045153 0.000096399 0.000018386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000025621 0.000008212 0.000009698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000004490 -0.000021767 -0.000024796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000004567 -0.000001032 0.000001585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000013941 0.000016583 -0.000025058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000010511 0.000007024 0.000008734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000338 -0.000003629 0.000007485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000009611 -0.000011446 -0.000012213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000007954 -0.000010695 0.000007353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000025010 -0.000027254 0.000002467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000010425 -0.000015109 0.000002467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000005145 -0.000004786 -0.000004464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001054 -0.000004239 0.000004355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000004734 0.000014276 -0.000010546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000012596 0.000004439 -0.000011405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000017390 0.000042021 -0.000016115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004266 -0.000003031 -0.000005413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000150 0.000000157 0.000004241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002928 0.000003210 -0.000010161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000673 0.000008085 -0.000005553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001008 -0.000046270 -0.000024100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000038257 -0.000076221 0.000012728</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.35184258"
                        y3="0.21322335"
                        z3="0.12764138"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.73001839"
                        y3="-1.15104759"
                        z3="-0.09927095"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.92671037"
                        y3="0.45112044"
                        z3="0.49280691"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.03963528"
                        y3="0.234095"
                        z3="-0.77142948"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.4438644"
                        y3="0.18150545"
                        z3="-0.46612573"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.79723092"
                        y3="1.87494159"
                        z3="1.06349218"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.08947251"
                        y3="-0.97381594"
                        z3="0.03988889"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.27048747"
                        y3="1.32254809"
                        z3="-0.66149914"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.46226928"
                        y3="-1.02293607"
                        z3="0.34770911"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.65018175"
                        y3="1.3079476"
                        z3="-0.36310634"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.24960475"
                        y3="0.13317188"
                        z3="0.1454289"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.59023252"
                        y3="-0.27942566"
                        z3="1.27046053"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.2596295"
                        y3="1.04981663"
                        z3="-1.48412175"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.35772617"
                        y3="-0.71672118"
                        z3="-1.23994919"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.39284926"
                        y3="1.98726539"
                        z3="1.98956991"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.15963241"
                        y3="2.61621906"
                        z3="0.32742447"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.74673164"
                        y3="2.1045488"
                        z3="1.30960379"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.99271362"
                        y3="0.63092861"
                        z3="0.81625284"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.80845454"
                        y3="2.23228122"
                        z3="-1.06295003"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.90676321"
                        y3="-1.94568221"
                        z3="0.73190517"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.25471632"
                        y3="2.20584674"
                        z3="-0.5296806"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.31901943"
                        y3="0.10746644"
                        z3="0.3795698"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.68798309"
                        y3="-1.39796891"
                        z3="-1.09176276"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.25120392"
                        y3="-1.83803464"
                        z3="0.5050044"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">171.56269999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H13ClN2/c1-7(12-11)6-8-4-2-3-5-9(8)10/h2-5,7,12H,6,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,11,12,9,10,5,4,6,8,1,3,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:25ClNNCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s4;s1s6;s6;s8;s9;s10s11;s4;s5;s5;s7;s7;s7;s2;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000217123</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H13ClN2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="0.12181"
                        y3="-2.51799"
                        z3="0.29674"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.35184"
                        y3="0.21322"
                        z3="0.12764"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.73002"
                        y3="-1.15105"
                        z3="-0.09927"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.92671"
                        y3="0.45112"
                        z3="0.49281"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.03964"
                        y3="0.2341"
                        z3="-0.77143"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.44386"
                        y3="0.18151"
                        z3="-0.46613"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.79723"
                        y3="1.87494"
                        z3="1.06349"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.08947"
                        y3="-0.97382"
                        z3="0.03989"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.27049"
                        y3="1.32255"
                        z3="-0.6615"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.46227"
                        y3="-1.02294"
                        z3="0.34771"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.65018"
                        y3="1.30795"
                        z3="-0.36311"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.24961"
                        y3="0.13317"
                        z3="0.14543"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.59023"
                        y3="-0.27943"
                        z3="1.27046"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.25963"
                        y3="1.04982"
                        z3="-1.48412"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.35773"
                        y3="-0.71672"
                        z3="-1.23995"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.39285"
                        y3="1.98727"
                        z3="1.98957"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.15963"
                        y3="2.61622"
                        z3="0.32742"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.74673"
                        y3="2.10455"
                        z3="1.3096"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.99271"
                        y3="0.63093"
                        z3="0.81625"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.80846"
                        y3="2.23228"
                        z3="-1.06295"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.90676"
                        y3="-1.94568"
                        z3="0.73191"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.25472"
                        y3="2.20585"
                        z3="-0.52968"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.31902"
                        y3="0.10747"
                        z3="0.37957"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.68798"
                        y3="-1.39797"
                        z3="-1.09176"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.2512"
                        y3="-1.83804"
                        z3="0.5050"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
               </bondArray>
               <formula concise="C9H13ClN2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">171.56269999999995</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/C9H13ClN2/c1-7(12-11)6-8-4-2-3-5-9(8)10/h2-5,7,12H,6,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,11,12,9,10,5,4,6,8,1,3,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:25ClNNCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s4;s1s6;s6;s8;s9;s10s11;s4;s5;s5;s7;s7;s7;s2;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17545.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=000217123-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000217123</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">35 14 14 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="25">34.9688527 14.0030740 14.0030740 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="25">3 2 2 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="25">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000153 0.000041 0.022999 0.007942</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.187555e-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">778.0906626316</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">154</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">154</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">49</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="0.121807"
                                 y3="-2.517995"
                                 z3="0.296739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.351843"
                                 y3="0.213223"
                                 z3="0.127641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.730018"
                                 y3="-1.151048"
                                 z3="-0.099271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.92671"
                                 y3="0.45112"
                                 z3="0.492807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.039635"
                                 y3="0.234095"
                                 z3="-0.771429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.443864"
                                 y3="0.181505"
                                 z3="-0.466126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.797231"
                                 y3="1.874942"
                                 z3="1.063492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.089473"
                                 y3="-0.973816"
                                 z3="0.039889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.270487"
                                 y3="1.322548"
                                 z3="-0.661499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.462269"
                                 y3="-1.022936"
                                 z3="0.347709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.650182"
                                 y3="1.307948"
                                 z3="-0.363106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.249605"
                                 y3="0.133172"
                                 z3="0.145429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.590233"
                                 y3="-0.279426"
                                 z3="1.270461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.25963"
                                 y3="1.049817"
                                 z3="-1.484122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.357726"
                                 y3="-0.716721"
                                 z3="-1.239949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.392849"
                                 y3="1.987265"
                                 z3="1.98957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.159632"
                                 y3="2.616219"
                                 z3="0.327424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.746732"
                                 y3="2.104549"
                                 z3="1.309604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.992714"
                                 y3="0.630929"
                                 z3="0.816253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.808455"
                                 y3="2.232281"
                                 z3="-1.06295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.906763"
                                 y3="-1.945682"
                                 z3="0.731905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.254716"
                                 y3="2.205847"
                                 z3="-0.529681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.319019"
                                 y3="0.107466"
                                 z3="0.37957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.687983"
                                 y3="-1.397969"
                                 z3="-1.091763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.251204"
                                 y3="-1.838035"
                                 z3="0.505004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                        </bondArray>
                        <formula concise="C9H13ClN2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">171.56269999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13ClN2/c1-7(12-11)6-8-4-2-3-5-9(8)10/h2-5,7,12H,6,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,11,12,9,10,5,4,6,8,1,3,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:25ClNNCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s4;s1s6;s6;s8;s9;s10s11;s4;s5;s5;s7;s7;s7;s2;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.422035 0.000000 4.106327 1.433785 0.000000 3.612549 1.490284 2.483831 0.000000 3.172370 2.480941 3.099771 1.559582 0.000000 2.823647 3.841999 4.396768 2.571355 1.515502 0.000000 4.854741 2.460477 3.774162 1.539388 2.575513 3.198432 0.000000 1.840336 4.598048 4.824756 3.366443 2.578834 1.416908 4.182851 0.000000 4.121584 4.818639 5.607123 3.509114 2.556067 1.422482 3.562531 2.407903 0.000000 2.777690 5.948144 6.209720 4.632173 3.885348 2.487361 5.201287 1.407741 2.817825 0.000000 4.633132 6.120748 6.842750 4.734415 3.864536 2.479380 4.704907 2.793683 1.411669 2.444093 0.000000 4.103011 6.601957 7.101002 5.197692 4.387299 2.872023 5.417302 2.429554 2.445947 1.413294 1.413511 0.000000 2.981678 2.156852 2.685995 1.118776 2.176276 2.713990 2.174163 3.029407 3.805589 4.222209 4.813462 4.985977 0.000000 4.220085 2.770383 3.586703 2.170641 1.105320 2.166143 2.731334 3.454849 2.674431 4.637288 4.075529 4.881483 3.076347 0.000000 2.791956 2.590676 2.667875 2.165650 1.106681 2.156696 3.495100 2.773602 3.376496 4.148106 4.575092 4.885600 2.558798 1.786029 0.000000 5.430151 2.744754 4.000036 2.194841 3.539479 4.163911 1.106796 4.969489 4.570563 5.943836 5.606132 6.218987 2.509820 3.772205 4.337374 0.000000 5.618368 2.689920 4.103716 2.183863 2.852435 3.651814 1.105722 4.850537 3.797008 5.882672 5.032168 5.954703 3.098111 2.558382 3.769377 1.792401 0.000000 4.811254 3.429396 4.635066 2.189368 2.813377 2.875558 1.103104 3.802651 2.926764 4.583022 3.869310 4.605686 2.529103 3.029922 3.851376 1.784884 1.795208 0.000000 5.207197 1.029262 2.020553 2.098886 3.376224 4.640011 2.535516 5.385775 5.510297 6.679941 6.780657 7.290333 2.609016 3.596796 3.603788 2.403308 2.746001 3.598798 0.000000 4.988523 4.775163 5.742241 3.615804 2.737365 2.166750 3.382166 3.402100 1.096472 3.914268 2.176265 3.438845 4.184159 2.419211 3.663370 4.430153 3.300013 2.839707 5.398792 0.000000 2.876263 6.648019 6.735663 5.400397 4.752420 3.467863 6.069158 2.173926 3.911560 1.093911 3.442527 2.187037 4.825912 5.589510 4.856379 6.718309 6.829561 5.485083 7.365380 5.007971 0.000000 5.728243 6.931756 7.761476 5.565225 4.731564 3.464519 5.307529 3.888823 2.175950 3.438434 1.095185 2.179858 5.735035 4.756751 5.506406 6.187842 5.497108 4.405090 7.537715 2.503851 4.352914 0.000000 4.951413 7.675726 8.160891 6.256201 5.482336 3.967053 6.403143 3.422648 3.442934 2.174016 2.185805 1.095048 5.988542 5.956736 5.960500 7.153665 6.947624 5.524051 8.339641 4.349685 2.516749 2.522436 0.000000 4.206768 2.048384 1.023610 3.005341 3.127298 4.467473 4.351093 4.927944 5.672104 6.327585 6.930026 7.211461 3.351387 3.470231 2.432315 4.757289 4.523677 5.165767 2.801752 5.779057 6.864141 7.842480 8.279084 0.000000 3.447162 2.088107 1.032648 2.644743 3.288471 4.321477 4.026431 4.450245 5.638768 5.773465 6.743677 6.802608 2.402917 4.032701 2.808463 4.192091 4.589493 4.739592 2.596632 5.958757 6.163086 7.729848 7.817224 1.712921 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H13ClN2</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="-0.278692"
                                 y3="2.307724"
                                 z3="0.164507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.161928"
                                 y3="-0.46126"
                                 z3="-0.057416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.540817"
                                 y3="0.890339"
                                 z3="-0.349586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.752327"
                                 y3="-0.6722"
                                 z3="0.377871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.812371"
                                 y3="-0.491778"
                                 z3="-0.85348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.655813"
                                 y3="-0.413997"
                                 z3="-0.485877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.636502"
                                 y3="-2.073469"
                                 z3="1.004564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.269189"
                                 y3="0.764808"
                                 z3="0.00587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.49944"
                                 y3="-1.553226"
                                 z3="-0.603803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.626698"
                                 y3="0.83814"
                                 z3="0.371285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.864534"
                                 y3="-1.514659"
                                 z3="-0.246257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.431503"
                                 y3="-0.316769"
                                 z3="0.245292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.456261"
                                 y3="0.088806"
                                 z3="1.142642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.994234"
                                 y3="-1.334461"
                                 z3="-1.545248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.117274"
                                 y3="0.438622"
                                 z3="-1.369362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.271288"
                                 y3="-2.158487"
                                 z3="1.907236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.960205"
                                 y3="-2.843968"
                                 z3="0.280569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.595999"
                                 y3="-2.28399"
                                 z3="1.304354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.829018"
                                 y3="-0.86035"
                                 z3="0.617194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.062874"
                                 y3="-2.48111"
                                 z3="-0.991995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.046396"
                                 y3="1.778244"
                                 z3="0.741015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.483059"
                                 y3="-2.412032"
                                 z3="-0.353871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.489358"
                                 y3="-0.272394"
                                 z3="0.524761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.457235"
                                 y3="1.102142"
                                 z3="-1.347549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.094589"
                                 y3="1.603017"
                                 z3="0.249859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                        </bondArray>
                        <formula concise="C9H13ClN2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">171.56269999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13ClN2/c1-7(12-11)6-8-4-2-3-5-9(8)10/h2-5,7,12H,6,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,11,12,9,10,5,4,6,8,1,3,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:25ClNNCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s4;s1s6;s6;s8;s9;s10s11;s4;s5;s5;s7;s7;s7;s2;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1876686 0.5534692 0.4085588</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= 5253 NPrTT= 25941 LenC2= 4922 LenP2D= 16659.</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= 154 RedAO= T EigKep= 8.15D-04 NBF= 154</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154</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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-919.336729902082</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.393032125361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056302223279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.556451499656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.163419374296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.551467050997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004984448659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.572528602704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021061551707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.574234557863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001705955158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.574257521895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022964033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.574266149981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008628085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.574284255749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018105769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.574283932401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000323348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.574284402609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000470208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.574284497359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.574284502886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.574284503137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.574284503168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.574284503168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-919.574284503</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.158772352524e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.717521659940e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.103979477553e+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=73181792.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       91852 IEndB=       91852 NGot=   939524096 MDV=   868204165</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   868204165 LenY=   868180008</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=  11935 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523688 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=73097378.</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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 6.60D-15 1.28D-09 XBig12= 2.39D+02 8.25D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 6.60D-15 1.28D-09 XBig12= 4.68D+01 1.62D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 6.60D-15 1.28D-09 XBig12= 2.55D-01 6.44D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 6.60D-15 1.28D-09 XBig12= 7.30D-05 7.69D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">44 vectors produced by pass 4 Test12= 6.60D-15 1.28D-09 XBig12= 1.04D-08 8.29D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.60D-15 1.28D-09 XBig12= 6.50D-13 6.24D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.60D-15 1.28D-09 XBig12= 3.23D-16 1.60D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 349 with 78 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 118.28 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">150.485 11.373 129.094 -8.436 6.902 75.258</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">251.892 26.455 248.735 -24.978 26.900 123.885</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">PT980.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-21T13:08:36.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-100.70538 -14.00137 -13.99197 -9.96899 -9.93211 -9.93094 -9.92304 -9.92007 -9.91784 -9.91732 -9.90049 -9.88732 -9.18440 -7.00987 -6.99663 -6.99626 -0.87138 -0.81268 -0.76142 -0.73832 -0.70204 -0.67284 -0.64561 -0.62158 -0.55745 -0.54789 -0.51598 -0.46682 -0.44322 -0.43996 -0.43129 -0.42296 -0.40813 -0.39530 -0.38599 -0.36636 -0.35747 -0.34536 -0.33690 -0.31966 -0.31589 -0.30714 -0.30045 -0.28975 -0.27127 -0.23444 -0.22320 -0.18873 -0.17362</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="105">-0.05071 -0.04827 -0.02069 0.06704 0.07789 0.08383 0.10011 0.10644 0.11631 0.12276 0.12793 0.13063 0.13788 0.13954 0.15088 0.16080 0.16714 0.18341 0.19473 0.20190 0.21243 0.22463 0.23600 0.24267 0.24931 0.26022 0.27512 0.29130 0.29518 0.31346 0.32890 0.33471 0.34953 0.35214 0.35441 0.35814 0.37608 0.37814 0.38995 0.40371 0.41619 0.42602 0.44367 0.44791 0.46323 0.47298 0.48091 0.50264 0.51603 0.52953 0.53778 0.54272 0.56741 0.58692 0.60350 0.62055 0.64559 0.64988 0.67795 0.68970 0.73357 0.74169 0.76263 0.79335 0.82261 0.88106 0.89488 0.91526 0.92482 0.93117 0.94792 0.97756 0.98963 1.02712 1.04524 1.05403 1.08735 1.10245 1.12077 1.13653 1.16078 1.19640 1.20991 1.27469 1.30713 1.33511 1.41180 1.46533 1.48900 5.88715 5.91265 5.93948 8.83371 22.29263 22.50824 22.55180 22.56182 22.63518 22.65387 22.66081 22.68960 22.76983 31.42575 31.49743 217.73829</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">Cl N N 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="25">-0.080494 -0.303780 -0.566125 -0.086892 -0.564319 0.603816 -0.732913 -0.322470 -0.398658 -0.229288 -0.239106 -0.230939 0.221447 0.228088 0.227249 0.212956 0.222718 0.240041 0.276798 0.242921 0.254770 0.231162 0.235119 0.293421 0.264477</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">Cl N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.080494 -0.026981 -0.008226 0.134555 -0.108982 0.603816 -0.057198 -0.322470 -0.155738 0.025482 -0.007943 0.004180</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">-8.15810826e-01 -5.15278845e-01 2.45229542e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.50484683e+02 1.13733727e+01 1.29093661e+02 -8.43566816e+00 6.90150082e+00 7.52582500e+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">-9.7409 -8.6898 -2.9303 -0.0018 0.0015 0.0022 36.1358 56.1562 86.0479</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="69">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="69">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="69">36.1350 56.1477 86.0433 129.6547 157.1491 202.7238 213.7238 242.5383 271.4110 337.6785 339.7786 380.2688 425.4305 444.5760 456.1199 487.8267 530.7585 587.4397 637.0201 661.7844 707.3383 720.6075 756.6270 828.2420 846.2617 873.2110 889.1981 941.8972 948.7410 985.0204 1012.1730 1035.5980 1060.2438 1062.1101 1130.4901 1144.5484 1171.5675 1175.6147 1206.0532 1214.2714 1230.6701 1272.6795 1287.3135 1327.5908 1347.7743 1373.2210 1386.4029 1424.9965 1451.2969 1460.1667 1462.7790 1478.4092 1479.2620 1572.1271 1605.0548 1662.2523 2871.2120 2978.8318 2992.4199 3057.8941 3069.1990 3093.9690 3126.9056 3142.0293 3158.3662 3174.2235 3362.3237 3427.2233 3545.3631</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">4.1297 5.0812 4.0151 2.7725 4.5763 1.2225 3.9534 2.2984 3.4321 1.8947 3.2201 3.1364 3.2156 3.0270 2.2731 2.3291 3.3938 2.9223 2.5652 5.6427 1.3205 4.2663 1.2353 2.8126 2.5143 1.5417 1.3977 1.5195 1.4622 1.3286 6.0369 2.0511 2.9048 1.6806 1.5949 2.9678 1.0768 2.1696 1.4300 2.2529 1.2493 1.2713 1.5187 1.3821 1.2724 6.8482 1.2458 2.1781 1.1501 1.4730 1.6206 1.0601 1.0609 6.0619 7.1987 1.0661 1.0818 1.0365 1.0591 1.1021 1.0988 1.0989 1.0870 1.0896 1.0948 1.0997 1.0486 1.0758 1.0931</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="69">0.0032 0.0094 0.0175 0.0275 0.0666 0.0296 0.1064 0.0797 0.1490 0.1273 0.2190 0.2672 0.3429 0.3525 0.2786 0.3266 0.5633 0.5942 0.6133 1.4560 0.3893 1.3053 0.4167 1.1368 1.0609 0.6926 0.6511 0.7942 0.7754 0.7595 3.6440 1.2960 1.9239 1.1170 1.2010 2.2906 0.8708 1.7667 1.2255 1.9572 1.1148 1.2132 1.4829 1.4352 1.3618 7.6087 1.4108 2.6059 1.4272 1.8503 2.0431 1.3652 1.3678 8.8275 10.9266 1.7355 5.2545 5.4189 5.5878 6.0718 6.0985 6.1980 6.2618 6.3380 6.4346 6.5282 6.9849 7.4449 8.0952</array>
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