<?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-KIMIK2109</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000017326</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C" id="a1" x3="1.1893" y3="0.1453" z3="0.3623"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.1889"
                        y3="0.1397"
                        z3="0.3597"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.0016"
                        y3="1.0211"
                        z3="-0.0177"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.7683"
                        y3="-1.2597"
                        z3="-0.0793"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.7635"
                        y3="-1.2558"
                        z3="-0.1039"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.4940"
                        y3="0.6060"
                        z3="-0.2651"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.4978"
                        y3="0.6035"
                        z3="-0.2560"/>
                  <atom elementType="H" id="a8" x3="1.3018" y3="0.1523" z3="1.4548"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.2952"
                        y3="0.1324"
                        z3="1.4528"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.0042"
                        y3="1.9701"
                        z3="0.5280"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.0011"
                        y3="1.2437"
                        z3="-1.0921"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.1545"
                        y3="-2.0188"
                        z3="0.6095"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.1511"
                        y3="-1.5020"
                        z3="-1.0777"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.1133"
                        y3="-1.4642"
                        z3="-1.1220"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.1774"
                        y3="-2.0328"
                        z3="0.5476"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.3146"
                        y3="-0.0618"
                        z3="0.0167"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.4302"
                        y3="0.6203"
                        z3="-1.3583"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.7479"
                        y3="1.6166"
                        z3="0.0708"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.7538"
                        y3="1.6088"
                        z3="0.0940"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.4390"
                        y3="0.6323"
                        z3="-1.3493"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.3147"
                        y3="-0.0708"
                        z3="0.0206"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
               </bondArray>
               <formula concise="C 7 H 14"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">84.0749</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/C7H14/c1-6-3-4-7(2)5-6/h6-7H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,4,5,3,1,2/E:(1,2)(3,4)(6,7)/rA:21CCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/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-20901.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=000017326.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000017326</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">12 12 12 12 12 12 12 1 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="21">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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">0 0 0 0 0 0 0 1 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="21">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="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 1 1 1 2 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">3 4 6 8 3 5 7 9 10 11 5 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.5263 1.5318 1.5192 1.0983 1.5261 1.5308 1.519 1.0983 1.0947 1.0972 1.532 1.0954 1.0964 1.0965 1.0952 1.0949 1.0952 1.0948 1.0948 1.0953 1.0948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 4 6 3 3 3 5 5 7 1 1 1 2 2 10 1 1 1 5 5 12 2 2 2 4 4 14 1 1 1 16 16 17 2 2 2 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">4 6 8 6 8 8 5 7 9 7 9 9 2 10 11 10 11 11 5 12 13 12 13 13 4 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">103.8919 113.1563 108.8997 113.2738 108.7097 108.7166 103.6159 113.1912 108.9819 113.2689 108.7996 108.7867 102.3603 112.0347 111.0904 112.0585 111.0806 108.1948 106.0876 110.9447 111.6713 111.3701 109.5752 107.2401 105.9809 111.4571 111.197 109.4751 111.5005 107.2732 110.6343 111.479 110.6327 107.9718 108.0734 107.922 110.6259 111.492 110.6403 107.9098 108.0781 107.9665</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="63">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">4 4 4 6 6 6 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 4 4 4 8 8 8 5 5 5 7 7 7 9 9 9 3 3 3 7 7 7 9 9 9 3 3 3 5 5 5 9 9 9 1 1 1 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">2 10 11 2 10 11 2 10 11 5 12 13 5 12 13 5 12 13 16 17 18 16 17 18 16 17 18 1 10 11 1 10 11 1 10 11 4 14 15 4 14 15 4 14 15 19 20 21 19 20 21 19 20 21 2 14 15 2 14 15 2 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">40.2544 160.4831 -78.3767 163.517 -76.2543 44.8859 -75.4638 44.7649 165.9051 -23.9955 -145.0906 95.3333 -147.1811 91.7237 -27.8523 91.8567 -29.2384 -148.8145 -178.7883 -58.6244 61.4756 -60.8693 59.2947 179.3946 60.089 -179.7471 -59.6471 -41.1463 -161.3584 77.4918 -164.2375 75.5503 -45.5994 74.5731 -45.6391 -166.7888 26.3489 -92.676 147.6792 149.3889 30.364 -89.2808 -89.4996 151.4755 31.8307 -61.6832 58.4055 178.5754 -179.2649 -59.1763 60.9937 59.6163 179.705 -60.1251 -1.4579 118.8652 -122.5927 119.3628 -120.3141 -1.772 -122.1525 -1.8294 116.7127</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">126</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">126</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">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 2485 NPrTT= 12124 LenC2= 2460 LenP2D= 9164.</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= 98 RedAO= T EigKep= 1.46D-03 NBF= 98</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98</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 5 out of a maximum of 126</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="57">0.00338 0.00453 0.00513 0.00530 0.02071 0.02208 0.03790 0.03923 0.03992 0.04144 0.04436 0.04950 0.05210 0.05540 0.05575 0.05592 0.05642 0.05650 0.05794 0.06183 0.06305 0.06970 0.07322 0.07363 0.08988 0.10221 0.13256 0.13875 0.15985 0.16000 0.16000 0.16001 0.16036 0.16262 0.19597 0.20031 0.27007 0.27100 0.28625 0.30057 0.30450 0.30683 0.31626 0.33828 0.33872 0.33944 0.34069 0.34086 0.34198 0.34212 0.34219 0.34257 0.34261 0.34266 0.34291 0.34330 0.34958</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.36011533D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00049620 0.00000016</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000016 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="126">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="126">2.92964 2.95519 2.91015 2.09929 2.92892 2.95196 2.90987 2.09951 2.09026 2.09917 2.95822 2.08881 2.09252 2.09290 2.08881 2.09085 2.09252 2.09087 2.09080 2.09253 2.09084 1.80410 2.00150 1.87811 1.98805 1.89137 1.89472 1.80013 2.00273 1.87895 1.98845 1.89170 1.89573 1.81205 1.97148 1.91524 1.97232 1.91399 1.87817 1.85487 1.94483 1.90994 1.96197 1.92848 1.86425 1.85372 1.90650 1.94789 1.92716 1.96424 1.86465 1.94480 1.92973 1.94621 1.87921 1.87965 1.88145 1.94618 1.92972 1.94471 1.88157 1.87965 1.87921 0.68999 2.83280 -1.35478 2.86436 -1.27602 0.81959 -1.30899 0.83382 2.92942 -0.40630 -2.54908 1.67630 -2.58939 1.55102 -0.50678 1.58312 -0.55965 -2.61746 -3.12322 -1.03397 1.05903 -1.04951 1.03974 3.13273 1.05929 -3.13464 -1.04165 -0.70453 -2.84678 1.34111 -2.87728 1.26365 -0.83164 1.29336 -0.84890 -2.94419 0.44428 -1.63428 2.59093 2.62635 0.54778 -1.51019 -1.54437 2.66025 0.60227 -1.06174 1.03139 3.12057 -3.13140 -1.03827 1.05092 1.04157 3.13470 -1.05930 -0.02364 2.04132 -2.15996 2.10829 -2.10994 -0.02803 -2.09408 -0.02912 2.05278</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="126">0.00002 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00004 0.00003 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="126">0.00001 0.00003 0.00001 -0.00002 0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 0.00010 -0.00004 0.00004 -0.00004 -0.00002 -0.00003 0.00009 -0.00004 0.00004 -0.00005 -0.00002 0.00004 0.00002 -0.00003 0.00002 -0.00003 -0.00002 0.00001 -0.00002 -0.00001 0.00004 0.00002 -0.00004 0.00001 -0.00001 -0.00002 0.00001 0.00004 -0.00004 0.00003 -0.00001 0.00004 -0.00002 -0.00002 -0.00002 0.00004 -0.00001 0.00003 -0.00002 -0.00002 -0.00002 0.00003 0.00010 0.00006 0.00011 0.00017 0.00014 0.00012 0.00018 0.00015 -0.00004 -0.00009 -0.00002 -0.00015 -0.00020 -0.00014 -0.00012 -0.00017 -0.00011 0.00005 0.00003 0.00002 0.00010 0.00008 0.00007 0.00005 0.00004 0.00003 0.00000 -0.00007 -0.00003 -0.00008 -0.00015 -0.00011 -0.00009 -0.00015 -0.00012 -0.00004 -0.00006 0.00001 0.00008 0.00006 0.00012 0.00004 0.00002 0.00009 -0.00002 -0.00003 -0.00004 -0.00007 -0.00008 -0.00010 -0.00002 -0.00003 -0.00005 0.00005 0.00005 0.00004 0.00005 0.00006 0.00005 0.00005 0.00005 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="126">0.00004 -0.00002 -0.00007 0.00006 0.00007 0.00008 -0.00006 0.00005 0.00004 0.00002 0.00007 0.00008 0.00003 0.00002 0.00007 0.00004 0.00006 0.00004 0.00004 0.00006 0.00004 -0.00008 0.00012 0.00006 -0.00007 -0.00011 0.00007 0.00002 0.00007 0.00004 -0.00008 -0.00010 0.00004 -0.00007 -0.00005 0.00010 -0.00007 0.00013 -0.00002 -0.00004 -0.00009 0.00002 0.00016 0.00007 -0.00011 0.00000 0.00010 -0.00016 0.00011 0.00008 -0.00012 -0.00011 0.00023 0.00003 -0.00004 -0.00008 -0.00004 0.00003 0.00023 -0.00010 -0.00005 -0.00008 -0.00004 0.00040 0.00023 0.00024 0.00033 0.00016 0.00018 0.00054 0.00037 0.00038 -0.00064 -0.00076 -0.00058 -0.00069 -0.00081 -0.00063 -0.00066 -0.00078 -0.00059 0.00049 0.00052 0.00064 0.00042 0.00046 0.00058 0.00028 0.00032 0.00044 0.00000 0.00015 0.00014 0.00004 0.00019 0.00017 -0.00009 0.00007 0.00005 -0.00039 -0.00057 -0.00038 -0.00033 -0.00051 -0.00032 -0.00040 -0.00058 -0.00039 -0.00056 -0.00045 -0.00041 -0.00059 -0.00048 -0.00044 -0.00044 -0.00033 -0.00029 0.00064 0.00082 0.00079 0.00060 0.00077 0.00075 0.00061 0.00078 0.00076</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="126">0.00005 0.00001 -0.00006 0.00004 0.00008 0.00011 -0.00006 0.00003 0.00003 0.00000 0.00007 0.00007 0.00001 0.00000 0.00006 0.00002 0.00004 0.00003 0.00003 0.00004 0.00003 -0.00012 0.00021 0.00001 -0.00003 -0.00016 0.00005 -0.00001 0.00017 -0.00001 -0.00004 -0.00014 0.00002 -0.00004 -0.00003 0.00007 -0.00005 0.00010 -0.00004 -0.00003 -0.00011 0.00001 0.00020 0.00008 -0.00015 0.00001 0.00009 -0.00019 0.00012 0.00013 -0.00016 -0.00008 0.00022 0.00007 -0.00006 -0.00010 -0.00006 0.00007 0.00022 -0.00007 -0.00007 -0.00010 -0.00006 0.00043 0.00033 0.00031 0.00044 0.00034 0.00031 0.00066 0.00055 0.00053 -0.00068 -0.00085 -0.00060 -0.00085 -0.00101 -0.00076 -0.00078 -0.00095 -0.00070 0.00053 0.00056 0.00067 0.00052 0.00054 0.00065 0.00033 0.00036 0.00047 0.00000 0.00008 0.00010 -0.00004 0.00004 0.00006 -0.00017 -0.00009 -0.00007 -0.00043 -0.00063 -0.00037 -0.00025 -0.00045 -0.00020 -0.00036 -0.00056 -0.00031 -0.00058 -0.00048 -0.00045 -0.00066 -0.00056 -0.00053 -0.00046 -0.00036 -0.00034 0.00069 0.00087 0.00083 0.00065 0.00083 0.00080 0.00065 0.00083 0.00080</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="126">2.92969 2.95520 2.91009 2.09933 2.92900 2.95207 2.90982 2.09954 2.09029 2.09917 2.95829 2.08888 2.09252 2.09290 2.08887 2.09087 2.09256 2.09090 2.09083 2.09257 2.09087 1.80398 2.00171 1.87812 1.98802 1.89121 1.89477 1.80012 2.00290 1.87895 1.98841 1.89156 1.89576 1.81202 1.97146 1.91531 1.97227 1.91409 1.87812 1.85484 1.94471 1.90995 1.96218 1.92856 1.86411 1.85373 1.90659 1.94770 1.92728 1.96436 1.86449 1.94472 1.92995 1.94628 1.87915 1.87955 1.88139 1.94626 1.92994 1.94465 1.88150 1.87955 1.87915 0.69042 2.83313 -1.35447 2.86479 -1.27568 0.81990 -1.30834 0.83437 2.92995 -0.40698 -2.54992 1.67570 -2.59023 1.55001 -0.50755 1.58234 -0.56060 -2.61816 -3.12269 -1.03342 1.05970 -1.04899 1.04028 3.13339 1.05963 -3.13429 -1.04118 -0.70453 -2.84670 1.34122 -2.87732 1.26369 -0.83158 1.29318 -0.84899 -2.94426 0.44386 -1.63491 2.59056 2.62609 0.54733 -1.51039 -1.54473 2.65969 0.60197 -1.06232 1.03091 3.12012 -3.13206 -1.03883 1.05039 1.04111 3.13434 -1.05963 -0.02295 2.04219 -2.15913 2.10894 -2.10911 -0.02724 -2.09343 -0.02829 2.05358</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">0.000040 0.000010 0.001794 0.000496</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">-7.676685e-08</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="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 1 1 1 2 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">3 4 6 8 3 5 7 9 10 11 5 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.5503 1.5638 1.54 1.1109 1.5499 1.5621 1.5398 1.111 1.1061 1.1108 1.5654 1.1054 1.1073 1.1075 1.1054 1.1064 1.1073 1.1064 1.1064 1.1073 1.1064</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 3 4 4 6 3 3 3 5 5 7 1 1 1 2 2 10 1 1 1 5 5 12 2 2 2 4 4 14 1 1 1 16 16 17 2 2 2 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">4 6 8 6 8 8 5 7 9 7 9 9 2 10 11 10 11 11 5 12 13 12 13 13 4 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">103.3672 114.6772 107.6076 113.907 108.3676 108.5594 103.1399 114.7481 107.6561 113.93 108.3864 108.6175 103.8229 112.9576 109.7351 113.0057 109.6636 107.611 106.2761 111.4304 109.4316 112.4128 110.494 106.8139 106.2104 109.2344 111.6057 110.4181 112.5424 106.8365 111.4288 110.5656 111.5095 107.6707 107.6959 107.7991 111.5081 110.5651 111.4238 107.8061 107.6962 107.6707</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="62">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">4 4 4 6 6 6 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 4 4 4 8 8 8 5 5 5 7 7 7 9 9 9 3 3 3 7 7 7 9 9 9 3 3 3 5 5 5 9 9 9 1 1 1 12 12 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">2 10 11 2 10 11 2 10 11 5 12 13 5 12 13 5 12 13 16 17 18 16 17 18 16 17 18 1 10 11 1 10 11 1 10 11 4 14 15 4 14 15 4 14 15 19 20 21 19 20 21 19 20 21 2 14 15 2 14 15 2 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">39.5335 162.3075 -77.6232 164.1155 -73.1105 46.9588 -74.9998 47.7742 167.8435 -23.2794 -146.0514 96.045 -148.361 88.8671 -29.0365 90.7064 -32.0656 -149.9692 -178.9473 -59.2422 60.6778 -60.1326 59.5725 179.4925 60.693 -179.6019 -59.6819 -40.3664 -163.1087 76.8402 -164.8561 72.4015 -47.6496 74.1038 -48.6385 -168.6896 25.4555 -93.6374 148.4495 150.4786 31.3856 -86.5275 -88.4862 152.4209 34.5078 -60.8335 59.0941 178.7956 -179.4158 -59.4883 60.2133 59.6778 179.6053 -60.6932 -1.3544 116.9591 -123.7566 120.796 -120.8905 -1.6062 -119.982 -1.6685</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="C" id="a1" x3="1.1893" y3="0.1453" z3="0.3623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.1889"
                                 y3="0.1397"
                                 z3="0.3597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.0016"
                                 y3="1.0211"
                                 z3="-0.0177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.7683"
                                 y3="-1.2597"
                                 z3="-0.0793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.7635"
                                 y3="-1.2558"
                                 z3="-0.1039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.4940"
                                 y3="0.6060"
                                 z3="-0.2651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.4978"
                                 y3="0.6035"
                                 z3="-0.2560">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a8" x3="1.3018" y3="0.1523" z3="1.4548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.2952"
                                 y3="0.1324"
                                 z3="1.4528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.0042"
                                 y3="1.9701"
                                 z3="0.5280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.0011"
                                 y3="1.2437"
                                 z3="-1.0921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.1545"
                                 y3="-2.0188"
                                 z3="0.6095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.1511"
                                 y3="-1.5020"
                                 z3="-1.0777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.1133"
                                 y3="-1.4642"
                                 z3="-1.1220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.1774"
                                 y3="-2.0328"
                                 z3="0.5476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.3146"
                                 y3="-0.0618"
                                 z3="0.0167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.4302"
                                 y3="0.6203"
                                 z3="-1.3583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.7479"
                                 y3="1.6166"
                                 z3="0.0708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.7538"
                                 y3="1.6088"
                                 z3="0.0940">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.4390"
                                 y3="0.6323"
                                 z3="-1.3493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.3147"
                                 y3="-0.0708"
                                 z3="0.0206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">84.0749</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14/c1-6-3-4-7(2)5-6/h6-7H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,4,5,3,1,2/E:(1,2)(3,4)(6,7)/rA:21CCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 2.378208 0.000000 1.526325 1.526099 0.000000 1.531756 2.445746 2.408026 0.000000 2.448234 1.530787 2.402539 1.532002 0.000000 1.519249 3.764514 2.541955 2.548215 3.755475 0.000000 3.766557 1.519018 2.542084 3.764325 2.547141 4.991809 0.000000 1.098299 2.720843 2.149865 2.152168 2.945803 2.141317 4.191346 0.000000 2.713318 1.098281 2.150711 2.922893 2.152468 4.187304 2.142004 2.597077 0.000000 2.186731 2.186825 1.094713 3.375971 3.373761 2.954789 2.949626 2.422600 2.428802 0.000000 2.176882 2.176559 1.097218 2.807980 2.793795 2.704832 2.709692 3.061928 3.063690 1.775497 0.000000 2.178451 3.195786 3.312241 1.095367 2.183995 3.073884 4.578738 2.334503 3.367469 4.154582 3.856781 0.000000 2.188300 3.199515 2.969571 1.096379 2.162081 2.628186 4.292178 3.028692 3.880603 3.996057 2.977690 1.764579 0.000000 3.177358 2.184867 2.938039 2.160894 1.096503 4.246483 2.634802 3.884029 3.035097 3.968251 2.927560 2.906646 2.265149 0.000000 3.221758 2.180641 3.320900 2.185506 1.095214 4.593792 3.056028 3.426968 2.349756 4.171330 3.848084 2.332763 2.888817 1.764930 0.000000 2.163153 4.521036 3.488702 2.815639 4.251009 1.094876 5.856704 2.483009 4.832220 3.924854 3.731975 2.974440 2.820039 4.782224 4.934041 0.000000 2.173919 4.034896 2.805619 2.816408 3.910625 1.095153 5.049805 3.066895 4.692434 3.362498 2.524026 3.530509 2.493790 4.117933 4.866844 1.771454 0.000000 2.163083 4.214628 2.814641 3.494917 4.539948 1.094809 5.352620 2.480088 4.523210 2.812125 3.008054 4.005653 3.687070 5.081630 5.380840 1.772316 1.770840 0.000000 4.214482 2.162814 2.816465 4.545714 3.493765 5.354808 1.094835 4.518967 2.480647 2.806990 3.019518 5.357241 5.128177 3.689610 3.994001 6.294629 5.473588 5.501754 0.000000 4.041201 2.173956 2.804504 3.934379 2.814826 5.050809 1.095259 4.699677 3.067563 3.352941 2.526523 4.876317 4.185430 2.490875 3.506084 5.954128 4.869223 5.467126 1.770809 0.000000 4.522109 2.162944 3.488602 4.253746 2.815732 5.854970 1.094766 4.839295 2.484123 3.922007 3.734429 4.910729 4.816427 2.844866 2.948767 6.629307 5.948349 6.293247 1.772301 1.771391 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.9783569 1.8504712 1.4882025</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="23">-9.86803 -9.86801 -0.76491 -0.68342 -0.64396 -0.60537 -0.55945 -0.49722 -0.47954 -0.43167 -0.39124 -0.38801 -0.36715 -0.35299 -0.34250 -0.32948 -0.31283 -0.28222 -0.27205 -0.26942 -0.26878 -0.26082 -0.25313</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="70">0.08762 0.09110 0.10355 0.11903 0.13052 0.14796 0.14868 0.15065 0.16441 0.17431 0.17632 0.18656 0.19226 0.19571 0.21391 0.21740 0.22631 0.23841 0.24174 0.26130 0.26193 0.28720 0.29110 0.31666 0.32088 0.32945 0.33289 0.34810 0.37567 0.39739 0.39825 0.41336 0.44135 0.47575 0.49482 0.49948 0.52249 0.52782 0.54400 0.57353 0.60591 0.73078 0.77337 0.89259 0.89823 0.97320 0.97969 0.99230 1.03183 1.05124 1.07396 1.09688 1.10149 1.11625 1.12227 1.16339 1.16673 1.18098 1.23399 1.28738 1.32779 1.43039 1.51129 22.48030 22.59272 22.61482 22.65751 22.67951 22.70749 22.72347</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="98">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="98">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="98">-9.88265 -9.88258 -9.87113 -9.87101 -9.87062 -9.86803 -9.86801 -0.76491 -0.68342 -0.64396 -0.60537 -0.55945 -0.49722 -0.47954 -0.43167 -0.39124 -0.38801 -0.36715 -0.35299 -0.34250 -0.32948 -0.31283 -0.28222 -0.27205 -0.26942 -0.26878 -0.26082 -0.25313 0.08762 0.09110 0.10355 0.11903 0.13052 0.14796 0.14868 0.15065 0.16441 0.17431 0.17632 0.18656 0.19226 0.19571 0.21391 0.21740 0.22631 0.23841 0.24174 0.26130 0.26193 0.28720 0.29110 0.31666 0.32088 0.32945 0.33289 0.34810 0.37567 0.39739 0.39825 0.41336 0.44135 0.47575 0.49482 0.49948 0.52249 0.52782 0.54400 0.57353 0.60591 0.73078 0.77337 0.89259 0.89823 0.97320 0.97969 0.99230 1.03183 1.05124 1.07396 1.09688 1.10149 1.11625 1.12227 1.16339 1.16673 1.18098 1.23399 1.28738 1.32779 1.43039 1.51129 22.48030 22.59272 22.61482 22.65751 22.67951 22.70749 22.72347</array>
                     <matrix cols="98"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
                             rows="98">-0.03496 0.59943 -0.00095 -0.00224 -0.00256 0.00039 -0.00230 -0.06276 -0.06481 0.02075 -0.00510 0.03456 0.04712 -0.05279 0.01296 -0.01935 0.00792 0.00210 0.01081 -0.01174 0.00404 -0.00350 0.00197 -0.00825 0.00167 0.01135 -0.00553 -0.00378 0.02114 -0.03618 0.00005 0.01125 -0.03156 0.00938 -0.03588 -0.02978 0.00473 -0.00862 0.01027 -0.00171 0.01696 -0.01510 -0.00317 0.00328 0.00988 0.00822 -0.00533 -0.00543 0.01863 -0.00559 0.00652 -0.01057 0.00638 0.00449 -0.00884 0.01854 0.00745 0.02967 0.00414 0.00614 -0.05063 -0.04723 -0.05199 0.01928 -0.00452 0.02317 -0.04328 0.00384 -0.00627 -0.00399 0.02836 -0.04280 -0.01598 -0.00149 -0.02910 -0.00450 0.06358 -0.08297 0.02376 0.01064 0.03719 -0.00086 0.00013 -0.02864 0.02327 -0.00423 -0.01549 0.00083 -0.00258 -0.02841 -0.03569 -0.72657 -0.70862 0.18359 -0.33041 0.67410 0.90414 0.81226 -0.02522 0.43313 -0.00063 -0.00154 -0.00176 0.00029 -0.00158 -0.07843 -0.08138 0.02610 -0.00649 0.04365 0.05995 -0.06719 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0.30590 -0.37619 -0.86752 -0.64788 0.30219 -0.07748 0.40744 0.41260 0.39343 -0.15535 0.07918 0.01828 -0.00488 -0.00411 -0.00649 -0.00495 -0.00084 -0.00082 -0.00046 0.00103 0.00002 0.00037 0.00085 0.00318 0.00096 -0.00802 -0.01010 -0.00579 -0.01645 -0.01313 0.01323 0.02001 0.01809 -0.01646 -0.05319 0.02597 0.05690 -0.11727 0.06601 0.03344 -0.04516 0.00973 -0.01935 0.04200 0.05033 -0.12309 -0.45323 -0.20872 0.05137 -0.55832 0.06743 -0.29474 0.20518 0.12420 -0.61964 0.31472 -0.49323 -0.66090 1.07541 -0.60367 -0.11374 1.11410 0.50133 0.52760 -0.53534 0.32579 0.22662 0.46099 0.76693 -0.03661 -0.29320 0.37933 0.56887 0.45233 0.62526 -0.00119 0.10699 -0.15865 -0.80252 0.27826 -0.09058 -0.31690 -0.36255 -0.29157 0.74688 -0.10088 1.02851 -0.20542 -0.49403 -0.82836 0.70961 0.63037 -0.80556 0.36104 -0.28673 0.09499 0.33741 0.30901 -0.42725 0.79436 1.55128 1.57845 -0.54876 0.48282 -0.42180 -0.42761 -0.26377 -0.24260 -0.09149 -0.07717 0.02366 0.06491 0.06672 0.09136 -0.02838 0.02105</matrix>
                     <list dictRef="x:label">
                        <scalar dataType="xsd:string" dictRef="x:label">1   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">2   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">3   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">4   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">5   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                     </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="98">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</array>
                     <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="98">1   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  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   H  1S|2S|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                     <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="98">1.17430 0.81413 0.72700 0.52059 0.87306 0.85605 0.90492 0.00297 0.01827 0.12333 1.17430 0.81413 0.72706 0.52059 0.87292 0.85641 0.90486 0.00475 0.01543 0.12390 1.17428 0.81416 0.72678 0.60835 0.86763 0.89866 0.91181 0.09928 0.18749 0.22211 1.17427 0.81421 0.72601 0.59799 0.87079 0.88916 0.91837 0.09530 0.14150 0.24208 1.17427 0.81420 0.72609 0.59788 0.87053 0.88994 0.91774 0.09390 0.14409 0.24231 1.17422 0.81428 0.72694 0.69425 0.89687 0.91841 0.91015 0.18259 0.22847 0.22521 1.17422 0.81428 0.72691 0.69284 0.89667 0.91835 0.91056 0.18163 0.22804 0.22533 0.52321 0.24994 0.52307 0.25177 0.52079 0.25268 0.51722 0.28952 0.52132 0.26450 0.51996 0.26247 0.51990 0.26312 0.52128 0.26424 0.51644 0.26695 0.51547 0.27250 0.51625 0.26958 0.51619 0.26958 0.51539 0.27287 0.51646 0.26696</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0005 -0.0208 0.2229</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.2239</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-47.6252 -46.1273 -44.6871</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0042 -0.0071 0.0390</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.4787 0.0193 1.4595 0.0042 -0.0071 0.0390</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0113 -0.4212 2.0457 -0.0369 -2.9121 3.5034 0.0135 -1.2747 3.3525 0.0417</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-843.1429 -308.3581 -107.9524 0.0981 0.0184 0.2041 1.5518 0.1093 0.9442 -187.1925 -155.8528 -68.9063 0.8614 -0.1266 -0.1330</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="C"
                                 id="a1"
                                 x3="1.220287"
                                 y3="0.151404"
                                 z3="0.35969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.219757"
                                 y3="0.14602"
                                 z3="0.356184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.001377"
                                 y3="1.028088"
                                 z3="-0.017652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.784891"
                                 y3="-1.284418"
                                 z3="-0.081185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.780346"
                                 y3="-1.280336"
                                 z3="-0.104919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.556392"
                                 y3="0.613465"
                                 z3="-0.250951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.56004"
                                 y3="0.610785"
                                 z3="-0.242763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.314136"
                                 y3="0.164347"
                                 z3="1.466541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.307648"
                                 y3="0.144702"
                                 z3="1.463714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.003801"
                                 y3="2.008277"
                                 z3="0.494914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.001118"
                                 y3="1.220891"
                                 z3="-1.111624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.194106"
                                 y3="-2.056299"
                                 z3="0.595977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.187364"
                                 y3="-1.497783"
                                 z3="-1.090457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.151663"
                                 y3="-1.462156"
                                 z3="-1.132372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.215939"
                                 y3="-2.067777"
                                 z3="0.536954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.386486"
                                 y3="-0.058974"
                                 z3="0.037074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.497183"
                                 y3="0.619819"
                                 z3="-1.356662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.821491"
                                 y3="1.635607"
                                 z3="0.079434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.827203"
                                 y3="1.627801"
                                 z3="0.101376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.505804"
                                 y3="0.630842"
                                 z3="-1.348573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.38644"
                                 y3="-0.068103"
                                 z3="0.040701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">84.0749</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14/c1-6-3-4-7(2)5-6/h6-7H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,4,5,3,1,2/E:(1,2)(3,4)(6,7)/rA:21CCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 2.440052 0.000000 1.550298 1.549919 0.000000 1.563818 2.501211 2.443346 0.000000 2.503652 1.562111 2.437874 1.565422 0.000000 1.539987 3.853105 2.601639 2.601729 3.839482 0.000000 3.855497 1.539839 2.602225 3.847917 2.600510 5.116440 0.000000 1.110898 2.766558 2.163204 2.185058 2.990560 2.166722 4.257966 0.000000 2.758508 1.111013 2.163599 2.967796 2.183893 4.253307 2.167437 2.621859 0.000000 2.228150 2.228407 1.106119 3.434497 3.431880 3.009386 3.005248 2.465988 2.472145 0.000000 2.190981 2.189723 1.110832 2.820672 2.806561 2.765969 2.770421 3.081090 3.081812 1.789120 0.000000 2.220466 3.276346 3.364396 1.105353 2.234241 3.114602 4.680859 2.388212 3.443275 4.238629 3.883869 0.000000 2.196322 3.254088 2.990659 1.107312 2.211436 2.652617 4.382657 3.052374 3.930220 4.027994 2.967175 1.776527 0.000000 3.233570 2.192411 2.960925 2.210617 1.107517 4.339905 2.659326 3.934467 3.057120 4.001194 2.919405 2.973690 2.339674 0.000000 3.300209 2.221168 3.371517 2.235859 1.105353 4.694713 3.096653 3.499684 2.400490 4.252677 3.874137 2.410795 2.957909 1.776952 0.000000 2.200172 4.621831 3.558415 2.878193 4.344465 1.106430 5.990665 2.527426 4.910364 3.997148 3.799134 3.017981 2.859657 4.891965 5.046532 0.000000 2.189918 4.119947 2.863989 2.860927 3.989942 1.107314 5.178451 3.094758 4.759936 3.407502 2.581247 3.559833 2.504142 4.207018 4.959458 1.787210 0.000000 2.201195 4.315918 2.889133 3.563718 4.637881 1.106439 5.487709 2.522061 4.603132 2.879893 3.091558 4.067600 3.722520 5.181753 5.497747 1.786790 1.788679 0.000000 4.316092 2.201020 2.891214 4.643444 3.562225 5.489637 1.106404 4.599572 2.522815 2.875976 3.102209 5.476144 5.225561 3.725239 4.055021 6.438888 5.611683 5.648742 0.000000 4.126958 2.189787 2.863793 4.012875 2.859455 5.179856 1.107321 4.768064 3.095298 3.399382 2.584135 4.969038 4.270499 2.502215 3.535747 6.092204 5.003005 5.606142 1.788737 0.000000 4.622972 2.199976 3.558608 4.346755 2.877923 5.988893 1.106425 4.917567 2.528167 3.994985 3.801284 5.024207 4.923737 2.883351 2.992664 6.772933 6.086285 6.437588 1.786761 1.787212 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.8667447 1.7679606 1.4240792</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= 98 98 98 98 98 MxSgAt= 21 MxSgA2= 21.</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 2485 NPrTT= 12124 LenC2= 2456 LenP2D= 9103.</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= 98 RedAO= T EigKep= 1.72D-03 NBF= 98</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98</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= 98 98 98 98 98 MxSgAt= 21 MxSgA2= 21.</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">-274.501730834675</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-274.572444559645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070713724970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-274.743471530555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.171026970910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-274.744257807169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000786276614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-274.745353010609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001095203440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-274.745361867281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008856673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-274.745362389165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000521884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-274.745452638327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090249162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-274.745452729337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-274.745452731766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-274.745452741269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-274.745452741346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-274.745452741351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-274.745452741</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.736651505445e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.290382153868e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.151499019681e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=12768932.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       48776 IEndB=       48776 NGot=  2818572288 MDV=  2806754987</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2806754987 LenY=  2806744942</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=   4851 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">-2.04638778e-04 -8.17790625e-03 8.77049325e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="21">6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009695307 0.004883059 -0.007179821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009559755 0.004728050 -0.007613896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000024285 0.003223589 0.010380086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004886414 -0.011059708 0.001780435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004848479 -0.010735759 0.001402096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005577558 0.000956988 0.003637921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005614017 0.000995352 0.003594579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000293408 0.001055218 0.007305203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000380683 0.000862946 0.007371081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004143 0.007841581 0.001652284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000084543 0.000355919 -0.007281196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004452444 -0.005298967 0.002448367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005630918 0.000412069 -0.004915776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005532767 0.000654514 -0.005111970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004641001 -0.005323573 0.002226669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007284363 -0.003372152 0.000769886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001116881 -0.000403501 -0.007182841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003642349 0.007031191 0.001473513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003670748 0.006962698 0.001581950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001109138 -0.000325874 -0.007120046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007326002 -0.003443641 0.000781476</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.011059708</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005124898</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">-274.750777238742</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-274.750784426028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007187286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-274.750784384891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000041137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-274.750784479128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-274.750784479537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-274.750784479595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-274.750784479597</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">-274.750784480</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.731494593062e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.278781392239e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.096695003199e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=12768238.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       48776 IEndB=       48776 NGot=  2818572288 MDV=  2806754987</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2806754987 LenY=  2806744942</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=   4851 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="98">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="98">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="98">-9.890079 -9.890053 -9.879075 -9.879010 -9.877218 -9.874801 -9.874764 -0.751508 -0.676529 -0.636343 -0.602243 -0.558643 -0.491414 -0.479819 -0.423991 -0.386638 -0.383056 -0.360556 -0.351175 -0.341185 -0.328127 -0.310168 -0.282406 -0.273809 -0.270417 -0.266051 -0.259003 -0.255557 0.083761 0.089760 0.102787 0.117850 0.125257 0.141627 0.143053 0.147074 0.158436 0.168182 0.168589 0.182473 0.188317 0.192034 0.206364 0.207671 0.216699 0.232469 0.242897 0.254219 0.255098 0.283166 0.285381 0.310165 0.316410 0.327063 0.332464 0.344958 0.364782 0.384863 0.390768 0.412555 0.427699 0.455296 0.473839 0.478342 0.509325 0.517862 0.531763 0.568250 0.598141 0.745243 0.763981 0.882998 0.892132 0.973307 0.975311 0.989273 1.025583 1.050384 1.062036 1.080248 1.086743 1.102528 1.109621 1.149361 1.152670 1.167970 1.204794 1.268732 1.307239 1.424205 1.496511 22.474386 22.589207 22.612001 22.649202 22.667816 22.688160 22.702503</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="98">15.959275 15.959631 15.959253 15.957378 15.957388 15.957072 15.957146 1.296366 1.363794 1.374871 1.371049 1.414842 1.165612 1.323469 0.904121 1.083260 0.938854 0.970368 1.004448 1.015497 1.013343 1.099268 1.278281 1.345406 1.300102 1.114888 1.275343 1.214405 1.027876 1.001099 0.993238 1.077742 1.127213 1.007582 1.061181 0.930956 1.109500 1.233202 1.084477 1.015529 0.929154 1.099623 1.186206 1.455780 1.456190 1.173119 1.047284 1.146459 1.014553 1.371577 1.370830 1.474529 1.432874 1.360652 1.354668 1.489994 1.850114 1.817090 1.875467 1.307868 2.245830 2.236579 2.827492 2.437518 1.967887 2.027967 1.826350 1.924463 1.978764 1.698149 2.282616 3.088267 3.124206 3.063624 3.069293 3.067380 2.840447 3.040060 2.690668 2.757158 2.580705 2.605916 2.574049 2.608952 2.564690 2.550587 2.705528 2.635189 2.657466 2.797936 2.904010 57.419162 57.412965 57.410600 57.397975 57.393041 57.368626 57.374642</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.731494593062D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT258.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-22T19:21:00.000+02:00</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.014637 -0.014349 -0.510542 -0.469664 -0.470958 -0.771390 -0.768823 0.226854 0.225163 0.226534 0.193259 0.214172 0.217571 0.216975 0.214481 0.216603 0.212026 0.214174 0.214230 0.211732 0.216588</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="23">-9.87480 -9.87476 -0.75151 -0.67653 -0.63634 -0.60224 -0.55864 -0.49141 -0.47982 -0.42399 -0.38664 -0.38306 -0.36056 -0.35117 -0.34118 -0.32813 -0.31017 -0.28241 -0.27381 -0.27042 -0.26605 -0.25900 -0.25556</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="70">0.08376 0.08976 0.10279 0.11785 0.12526 0.14163 0.14305 0.14707 0.15844 0.16818 0.16859 0.18247 0.18832 0.19203 0.20636 0.20767 0.21670 0.23247 0.24290 0.25422 0.25510 0.28317 0.28538 0.31016 0.31641 0.32706 0.33246 0.34496 0.36478 0.38486 0.39077 0.41256 0.42770 0.45530 0.47384 0.47834 0.50933 0.51786 0.53176 0.56825 0.59814 0.74524 0.76398 0.88300 0.89213 0.97331 0.97531 0.98927 1.02558 1.05038 1.06204 1.08025 1.08674 1.10253 1.10962 1.14936 1.15267 1.16797 1.20479 1.26873 1.30724 1.42421 1.49651 22.47439 22.58921 22.61200 22.64920 22.66782 22.68816 22.70250</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="98">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="98">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="98">-9.89008 -9.89005 -9.87907 -9.87901 -9.87722 -9.87480 -9.87476 -0.75151 -0.67653 -0.63634 -0.60224 -0.55864 -0.49141 -0.47982 -0.42399 -0.38664 -0.38306 -0.36056 -0.35117 -0.34118 -0.32813 -0.31017 -0.28241 -0.27381 -0.27042 -0.26605 -0.25900 -0.25556 0.08376 0.08976 0.10279 0.11785 0.12526 0.14163 0.14305 0.14707 0.15844 0.16818 0.16859 0.18247 0.18832 0.19203 0.20636 0.20767 0.21670 0.23247 0.24290 0.25422 0.25510 0.28317 0.28538 0.31016 0.31641 0.32706 0.33246 0.34496 0.36478 0.38486 0.39077 0.41256 0.42770 0.45530 0.47384 0.47834 0.50933 0.51786 0.53176 0.56825 0.59814 0.74524 0.76398 0.88300 0.89213 0.97331 0.97531 0.98927 1.02558 1.05038 1.06204 1.08025 1.08674 1.10253 1.10962 1.14936 1.15267 1.16797 1.20479 1.26873 1.30724 1.42421 1.49651 22.47439 22.58921 22.61200 22.64920 22.66782 22.68816 22.70250</array>
                        <matrix cols="98"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="98">0.59062 0.10852 -0.00105 -0.00146 -0.00183 0.00023 -0.00177 -0.06237 -0.06405 0.01975 -0.00603 -0.03455 0.04836 -0.05363 0.01286 -0.01845 0.00746 0.00199 0.00974 -0.01124 0.00212 -0.00273 0.00090 0.01097 -0.00452 -0.00565 -0.00657 -0.00536 0.02045 -0.03745 0.00019 0.00924 -0.03527 0.03087 0.01479 -0.03583 0.00725 0.01302 0.00699 -0.00013 0.01653 -0.01642 -0.00343 0.00181 0.01004 0.00880 0.00283 -0.00419 0.01874 -0.00898 0.00004 -0.00501 0.01020 -0.00769 -0.00860 0.02577 0.01244 -0.03064 0.01843 0.00277 -0.05015 -0.04646 0.01569 -0.04009 0.01029 0.02323 -0.03524 0.00628 -0.00506 -0.00728 0.03094 -0.04012 -0.01421 0.02851 -0.00171 -0.00686 0.06568 -0.08000 0.02403 0.03892 0.01611 -0.00450 -0.00079 0.00268 0.03658 -0.00830 -0.01580 0.00582 -0.00606 -0.03264 -0.03858 -0.71496 -0.65126 0.18620 -0.37796 0.68894 0.89068 0.85064 0.42674 0.07846 -0.00069 -0.00100 -0.00124 0.00019 -0.00120 -0.07799 -0.08041 0.02484 -0.00763 -0.04361 0.06145 -0.06815 0.01642 -0.02367 0.00952 0.00255 0.01250 -0.01446 0.00271 -0.00340 0.00108 0.01413 -0.00595 -0.00745 -0.00864 -0.00699 0.02606 -0.04881 0.00043 0.01038 -0.04309 0.03890 0.01857 -0.04558 0.00927 0.01705 0.00874 -0.00009 0.02125 -0.02025 -0.00472 0.00253 0.01291 0.01110 0.00291 -0.00605 0.02476 -0.01181 -0.00004 -0.00637 0.01431 -0.01001 -0.01215 0.03582 0.01645 -0.04274 0.02414 0.00396 -0.06893 -0.06618 0.02314 -0.05574 0.01593 0.03375 -0.05066 0.00992 -0.00756 -0.01213 0.05226 -0.06628 -0.02286 0.04897 -0.00311 -0.01084 0.10765 -0.13407 0.04115 0.06507 0.02935 -0.00724 -0.00076 0.00586 0.06658 -0.01737 -0.02884 0.01147 -0.01442 -0.06362 -0.07257 0.78222 0.71710 -0.20525 0.41738 -0.76156 -0.98552 -0.94207 0.02056 0.00315 -0.00042 -0.00028 -0.00043 -0.00027 -0.00030 0.20988 0.21883 -0.06872 0.02086 0.11902 -0.17705 0.19530 -0.04900 0.07275 -0.02861 -0.00649 -0.03679 0.04339 -0.00691 0.00689 -0.00171 -0.04074 0.01972 0.02512 0.02862 0.02183 -0.06086 0.12598 -0.01113 0.04175 0.01441 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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2   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">3   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">4   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">5   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">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="98">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</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="98">1   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  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   H  1S|2S|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                        <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="98">1.17437 0.81416 0.72561 0.54049 0.85960 0.84304 0.89805 0.00472 0.02221 0.13052 1.17437 0.81416 0.72565 0.54037 0.85950 0.84359 0.89798 0.00612 0.01969 0.13133 1.17434 0.81418 0.72547 0.62634 0.85438 0.89033 0.90402 0.09746 0.18944 0.20728 1.17433 0.81424 0.72454 0.62346 0.85650 0.87705 0.91111 0.10244 0.14401 0.22218 1.17433 0.81423 0.72462 0.62308 0.85632 0.87800 0.91044 0.10141 0.14568 0.22289 1.17426 0.81431 0.72497 0.70761 0.88669 0.91193 0.90409 0.18025 0.22968 0.22533 1.17426 0.81431 0.72495 0.70642 0.88642 0.91189 0.90452 0.17930 0.22919 0.22539 0.51785 0.27061 0.51771 0.27221 0.51590 0.26276 0.51187 0.30718 0.51672 0.27390 0.51505 0.27894 0.51496 0.27964 0.51662 0.27390 0.51136 0.27398 0.51052 0.28135 0.51117 0.27587 0.51113 0.27582 0.51048 0.28171 0.51133 0.27407</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.012774 -0.012750 -0.483229 -0.449868 -0.451004 -0.759127 -0.756648 0.211534 0.210080 0.221335 0.180956 0.209386 0.206011 0.205396 0.209477 0.214667 0.208132 0.212961 0.213047 0.207811 0.214605</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.41618704e-04 6.18488747e-04 6.73728808e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0004 0.0016 0.1712</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.1713</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-47.0812 -46.2326 -45.0807</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0024 -0.0034 0.0325</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.9497 -0.1011 1.0508 0.0024 -0.0034 0.0325</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0048 -0.0071 1.6289 -0.0332 -2.6493 3.1622 0.0166 -1.2108 3.5650 0.0298</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-876.0307 -315.8314 -108.8454 0.0673 -0.0702 0.1679 0.6231 0.0662 0.4737 -193.8343 -163.1925 -71.0610 0.7263 -0.1255 -0.1428</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">-274.7507845</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.8E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.876E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.7060831,-0.0751496,0.7812326,0.0018157,-0.0025216,0.0241623</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H14)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0001416 0.0006185 0.0673729</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="1.22028688"
                        y3="0.15140412"
                        z3="0.35969002">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000036588 0.000014235 0.000007913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000034508 0.000021061 0.000023113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000001790 -0.000015225 -0.000038887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000003917 0.000027223 -0.000013987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000004439 0.000017565 -0.000043227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000047487 -0.000021824 0.000012937</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000049695 -0.000020615 0.000002733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000006453 -0.000018087 0.000014461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000004172 -0.000014854 0.000008328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000479 0.000006013 0.000022525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000942 0.000017143 0.000013597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000032705 -0.000020807 -0.000009088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000008852 -0.000002650 -0.000005409</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000012618 -0.000017115 -0.000000261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000026048 -0.000011967 -0.000000683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000008458 -0.000006381 0.000004375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000019389 0.000018087 -0.000009944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000015150 0.000006795 0.000015671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000015864 0.000008200 0.000010538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000017093 0.000018866 -0.000013117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000009368 -0.000005663 -0.000001589</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.21975673"
                        y3="0.14601957"
                        z3="0.35618384"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.00137694"
                        y3="1.02808824"
                        z3="-0.01765193"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.78489088"
                        y3="-1.28441818"
                        z3="-0.08118492"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.78034561"
                        y3="-1.28033633"
                        z3="-0.1049193"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.55639208"
                        y3="0.61346459"
                        z3="-0.25095067"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.56004047"
                        y3="0.61078479"
                        z3="-0.24276323"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.31413632"
                        y3="0.16434668"
                        z3="1.46654115"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.30764776"
                        y3="0.1447016"
                        z3="1.46371375"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.00380092"
                        y3="2.00827716"
                        z3="0.49491423"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.00111812"
                        y3="1.22089079"
                        z3="-1.11162404"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.19410622"
                        y3="-2.05629868"
                        z3="0.59597734"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.18736378"
                        y3="-1.4977834"
                        z3="-1.0904575"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.15166319"
                        y3="-1.46215577"
                        z3="-1.13237244"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.21593896"
                        y3="-2.06777673"
                        z3="0.53695421"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.38648594"
                        y3="-0.05897391"
                        z3="0.03707396"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.49718252"
                        y3="0.61981858"
                        z3="-1.35666207"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.82149116"
                        y3="1.63560733"
                        z3="0.0794336"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.82720327"
                        y3="1.62780079"
                        z3="0.10137628"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.50580415"
                        y3="0.63084167"
                        z3="-1.34857332"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.38643967"
                        y3="-0.0681029"
                        z3="0.04070103"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">84.0749</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H14/c1-6-3-4-7(2)5-6/h6-7H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,4,5,3,1,2/E:(1,2)(3,4)(6,7)/rA:21CCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000017326</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">57</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H14)]</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="C"
                        id="a1"
                        x3="1.22029"
                        y3="0.1514"
                        z3="0.35969"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.21976"
                        y3="0.14602"
                        z3="0.35618"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.00138"
                        y3="1.02809"
                        z3="-0.01765"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.78489"
                        y3="-1.28442"
                        z3="-0.08119"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.78035"
                        y3="-1.28034"
                        z3="-0.10492"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.55639"
                        y3="0.61347"
                        z3="-0.25095"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.56004"
                        y3="0.61079"
                        z3="-0.24276"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.31414"
                        y3="0.16435"
                        z3="1.46654"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.30765"
                        y3="0.1447"
                        z3="1.46371"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.0038"
                        y3="2.00828"
                        z3="0.49491"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.00112"
                        y3="1.22089"
                        z3="-1.11162"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.19411"
                        y3="-2.0563"
                        z3="0.59598"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.18736"
                        y3="-1.49778"
                        z3="-1.09046"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.15166"
                        y3="-1.46216"
                        z3="-1.13237"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.21594"
                        y3="-2.06778"
                        z3="0.53695"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.38649"
                        y3="-0.05897"
                        z3="0.03707"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.49718"
                        y3="0.61982"
                        z3="-1.35666"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.82149"
                        y3="1.63561"
                        z3="0.07943"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.8272"
                        y3="1.6278"
                        z3="0.10138"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.5058"
                        y3="0.63084"
                        z3="-1.34857"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.38644"
                        y3="-0.0681"
                        z3="0.0407"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
               </bondArray>
               <formula concise="C 7 H 14"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">84.0749</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/C7H14/c1-6-3-4-7(2)5-6/h6-7H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,4,5,3,1,2/E:(1,2)(3,4)(6,7)/rA:21CCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/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-32305.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=000017326-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">000017326</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">12 12 12 12 12 12 12 1 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="21">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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">0 0 0 0 0 0 0 1 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="21">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">0.000047 0.000019 0.051829 0.016201</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">-8.065089e-07</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">321.2116588785</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">98</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">98</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">28</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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="C"
                                 id="a1"
                                 x3="1.220287"
                                 y3="0.151404"
                                 z3="0.35969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.219757"
                                 y3="0.14602"
                                 z3="0.356184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.001377"
                                 y3="1.028088"
                                 z3="-0.017652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.784891"
                                 y3="-1.284418"
                                 z3="-0.081185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.780346"
                                 y3="-1.280336"
                                 z3="-0.104919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.556392"
                                 y3="0.613465"
                                 z3="-0.250951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.56004"
                                 y3="0.610785"
                                 z3="-0.242763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.314136"
                                 y3="0.164347"
                                 z3="1.466541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.307648"
                                 y3="0.144702"
                                 z3="1.463714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.003801"
                                 y3="2.008277"
                                 z3="0.494914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.001118"
                                 y3="1.220891"
                                 z3="-1.111624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.194106"
                                 y3="-2.056299"
                                 z3="0.595977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.187364"
                                 y3="-1.497783"
                                 z3="-1.090457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.151663"
                                 y3="-1.462156"
                                 z3="-1.132372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.215939"
                                 y3="-2.067777"
                                 z3="0.536954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.386486"
                                 y3="-0.058974"
                                 z3="0.037074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.497183"
                                 y3="0.619819"
                                 z3="-1.356662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.821491"
                                 y3="1.635607"
                                 z3="0.079434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.827203"
                                 y3="1.627801"
                                 z3="0.101376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.505804"
                                 y3="0.630842"
                                 z3="-1.348573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.38644"
                                 y3="-0.068103"
                                 z3="0.040701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">84.0749</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14/c1-6-3-4-7(2)5-6/h6-7H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,4,5,3,1,2/E:(1,2)(3,4)(6,7)/rA:21CCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 2.440052 0.000000 1.550298 1.549918 0.000000 1.563818 2.501211 2.443346 0.000000 2.503652 1.562111 2.437874 1.565422 0.000000 1.539987 3.853105 2.601639 2.601729 3.839483 0.000000 3.855496 1.539838 2.602225 3.847917 2.600510 5.116439 0.000000 1.110898 2.766558 2.163204 2.185057 2.990560 2.166722 4.257965 0.000000 2.758509 1.111013 2.163599 2.967797 2.183893 4.253307 2.167437 2.621859 0.000000 2.228150 2.228407 1.106119 3.434496 3.431880 3.009386 3.005247 2.465988 2.472145 0.000000 2.190981 2.189723 1.110832 2.820672 2.806562 2.765969 2.770421 3.081090 3.081813 1.789119 0.000000 2.220466 3.276346 3.364396 1.105353 2.234241 3.114603 4.680858 2.388212 3.443275 4.238629 3.883869 0.000000 2.196321 3.254088 2.990659 1.107312 2.211436 2.652617 4.382657 3.052374 3.930220 4.027994 2.967175 1.776526 0.000000 3.233569 2.192411 2.960924 2.210617 1.107517 4.339905 2.659326 3.934466 3.057121 4.001194 2.919405 2.973689 2.339674 0.000000 3.300210 2.221169 3.371517 2.235860 1.105353 4.694713 3.096653 3.499684 2.400491 4.252677 3.874137 2.410795 2.957909 1.776952 0.000000 2.200172 4.621832 3.558415 2.878193 4.344465 1.106431 5.990664 2.527426 4.910365 3.997148 3.799134 3.017981 2.859656 4.891965 5.046532 0.000000 2.189918 4.119948 2.863989 2.860927 3.989943 1.107313 5.178451 3.094758 4.759937 3.407502 2.581248 3.559834 2.504142 4.207018 4.959459 1.787210 0.000000 2.201194 4.315918 2.889133 3.563718 4.637881 1.106438 5.487709 2.522061 4.603131 2.879893 3.091558 4.067600 3.722519 5.181753 5.497747 1.786790 1.788679 0.000000 4.316092 2.201019 2.891214 4.643444 3.562224 5.489636 1.106404 4.599572 2.522815 2.875975 3.102209 5.476144 5.225561 3.725239 4.055021 6.438888 5.611683 5.648742 0.000000 4.126957 2.189787 2.863793 4.012875 2.859455 5.179856 1.107321 4.768063 3.095298 3.399381 2.584135 4.969038 4.270499 2.502215 3.535747 6.092204 5.003006 5.606142 1.788736 0.000000 4.622972 2.199976 3.558608 4.346755 2.877923 5.988894 1.106426 4.917567 2.528167 3.994986 3.801284 5.024207 4.923737 2.883351 2.992664 6.772933 6.086286 6.437588 1.786762 1.787212 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H14</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="C"
                                 id="a1"
                                 x3="1.220291"
                                 y3="-0.136178"
                                 z3="-0.380115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.219753"
                                 y3="-0.130759"
                                 z3="-0.376794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.001424"
                                 y3="-1.01465"
                                 z3="-0.007123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.784887"
                                 y3="1.297505"
                                 z3="0.067661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.780352"
                                 y3="1.293341"
                                 z3="0.09124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.556334"
                                 y3="-0.601215"
                                 z3="0.2284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.560098"
                                 y3="-0.598386"
                                 z3="0.219782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.314236"
                                 y3="-0.14377"
                                 z3="-1.487007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.307548"
                                 y3="-0.124083"
                                 z3="-1.484312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.003824"
                                 y3="-1.992349"
                                 z3="-0.524423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.001264"
                                 y3="-1.212742"
                                 z3="1.085904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.194177"
                                 y3="2.072643"
                                 z3="-0.605725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.187277"
                                 y3="1.505978"
                                 z3="1.077988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.151755"
                                 y3="1.470198"
                                 z3="1.119528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.215873"
                                 y3="2.083886"
                                 z3="-0.546856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.386467"
                                 y3="0.072592"
                                 z3="-0.056298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.497029"
                                 y3="-0.612915"
                                 z3="1.334063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.82144"
                                 y3="-1.621753"
                                 z3="-0.106901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.827252"
                                 y3="-1.613721"
                                 z3="-0.129294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.505958"
                                 y3="-0.623792"
                                 z3="1.325487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.386459"
                                 y3="0.081882"
                                 z3="-0.060467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">84.0749</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14/c1-6-3-4-7(2)5-6/h6-7H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,4,5,3,1,2/E:(1,2)(3,4)(6,7)/rA:21CCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.8667453 1.7679607 1.4240793</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= 2485 NPrTT= 12124 LenC2= 2456 LenP2D= 9103.</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= 98 RedAO= T EigKep= 1.72D-03 NBF= 98</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98</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= 98 98 98 98 98 MxSgAt= 21 MxSgA2= 21.</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">-274.529069350774</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-274.594055256144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064985905370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-274.749144456906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.155089200762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-274.749639625392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000495168487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-274.750755800578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001116175185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-274.750763152367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007351790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-274.750763587313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000434946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-274.750786609948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023022634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-274.750786692182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-274.750786696208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-274.750786706525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-274.750786706624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-274.750786706633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-274.750786707</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.731494539928e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.278781397775e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.096694981974e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=12768210.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       48748 IEndB=       48748 NGot=   939524096 MDV=   927706823</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   927706823 LenY=   927696778</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=   4851 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=    21.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     22 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=111111111111111111111</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= 939523784 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=12769994.</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= 4851 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 0 Test12= 2.97D-15 1.52D-09 XBig12= 6.10D+01 2.25D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 63 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 1 Test12= 2.97D-15 1.52D-09 XBig12= 1.59D+00 2.84D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 2 Test12= 2.97D-15 1.52D-09 XBig12= 2.47D-03 7.61D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 3 Test12= 2.97D-15 1.52D-09 XBig12= 1.85D-07 7.42D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 4 Test12= 2.97D-15 1.52D-09 XBig12= 6.55D-12 4.49D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 2.97D-15 1.52D-09 XBig12= 5.23D-16 3.99D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 275 with 66 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 72.93 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">83.631 0.015 71.723 -0.008 0.301 63.429</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">112.374 0.015 110.555 -0.007 0.591 110.008</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">PT431.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-22T19:23:05.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="28">-9.89008 -9.89005 -9.87907 -9.87901 -9.87722 -9.87480 -9.87476 -0.75151 -0.67653 -0.63634 -0.60224 -0.55864 -0.49141 -0.47982 -0.42399 -0.38664 -0.38306 -0.36056 -0.35117 -0.34118 -0.32813 -0.31017 -0.28241 -0.27381 -0.27042 -0.26605 -0.25900 -0.25556</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="70">0.08376 0.08976 0.10279 0.11785 0.12526 0.14163 0.14305 0.14707 0.15844 0.16818 0.16859 0.18247 0.18832 0.19203 0.20636 0.20767 0.21670 0.23247 0.24290 0.25422 0.25510 0.28317 0.28538 0.31016 0.31641 0.32706 0.33246 0.34496 0.36478 0.38486 0.39077 0.41255 0.42770 0.45530 0.47384 0.47834 0.50932 0.51786 0.53176 0.56825 0.59814 0.74524 0.76398 0.88300 0.89213 0.97331 0.97531 0.98927 1.02558 1.05038 1.06204 1.08025 1.08674 1.10253 1.10962 1.14936 1.15267 1.16797 1.20479 1.26873 1.30724 1.42420 1.49651 22.47439 22.58921 22.61200 22.64920 22.66782 22.68816 22.70250</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="21">C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="21">-0.012789 -0.012760 -0.483224 -0.449865 -0.451006 -0.759117 -0.756639 0.211535 0.210081 0.221336 0.180957 0.209386 0.206012 0.205398 0.209478 0.214666 0.208132 0.212960 0.213045 0.207810 0.214604</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="7">1 2 3 4 5 6 7</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="7">C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="7">0.198747 0.197321 -0.080931 -0.034467 -0.036130 -0.123360 -0.121180</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.35309640e-04 -2.91265211e-04 -6.73814381e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">8.36308519e+01 1.53100315e-02 7.17232157e+01 -7.88244179e-03 3.00662953e-01 6.34291965e+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">-20.6157 -0.0004 0.0007 0.0008 5.1904 29.2066 40.1737 129.6198 217.5772</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="57">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="57">35.4735 129.6003 217.5707 226.4766 260.9443 338.6527 412.1414 421.0251 494.8914 580.6333 773.3119 824.0816 834.3579 883.0663 909.7047 910.3925 949.4471 998.9106 1005.9616 1022.8331 1067.2867 1116.0224 1147.2936 1161.0114 1183.5694 1212.1806 1249.7130 1253.4800 1267.7410 1282.5777 1305.4104 1310.9471 1338.4573 1342.5600 1384.0200 1384.8725 1463.1845 1466.6565 1474.7873 1475.4887 1475.8336 1477.8293 1487.4853 2953.0169 2954.8018 2964.7538 2964.9891 2968.3432 2978.8814 2996.5457 3034.7558 3040.7118 3056.4771 3059.8391 3061.2572 3061.3848 3068.0158</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="57">1.7560 2.3954 1.2487 1.0288 1.7338 2.1701 2.1878 1.8646 2.9040 3.8497 1.1929 2.7941 2.6037 1.6054 1.4121 1.5795 1.4544 1.2093 2.6307 1.2024 2.3256 2.3096 2.1918 2.3972 1.4796 1.7003 1.2403 1.2582 1.2478 1.3112 1.3056 1.3538 1.5334 1.6856 1.2268 1.2134 1.0941 1.0747 1.0504 1.0537 1.0525 1.0489 1.0884 1.0754 1.0839 1.0361 1.0431 1.0625 1.0604 1.0634 1.1017 1.1005 1.1016 1.0992 1.0992 1.0992 1.1007</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="57">0.0013 0.0237 0.0348 0.0311 0.0696 0.1466 0.2190 0.1947 0.4190 0.7647 0.4203 1.1180 1.0680 0.7376 0.6885 0.7713 0.7725 0.7109 1.5685 0.7412 1.5608 1.6949 1.6998 1.9038 1.2212 1.4720 1.1413 1.1648 1.1816 1.2708 1.3108 1.3708 1.6185 1.7900 1.3845 1.3711 1.3801 1.3621 1.3461 1.3516 1.3506 1.3497 1.4189 5.5252 5.5756 5.3655 5.4028 5.5157 5.5442 5.6258 5.9782 5.9953 6.0634 6.0634 6.0692 6.0694 6.1041</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="57">0.0005 0.0004 0.1099 0.0028 0.2280 0.0366 0.0045 0.8434 1.0704 0.0699 4.9649 1.4328 2.5128 0.4027 0.0790 0.0917 2.3235 1.6117 2.7006 5.3329 1.7371 3.7079 1.2184 7.5837 1.4479 0.7617 4.1058 0.2055 2.1793 1.5001 0.0017 1.9922 0.9668 6.0750 9.3237 12.4451 5.4999 3.8677 12.2665 2.6416 11.8023 1.8725 15.9150 14.2886 0.7661 56.8107 5.8031 77.4610 43.5040 56.7156 1.3228 23.9999 24.2071 32.7610 33.9836 42.0431 170.8557</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="21">6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3591">-0.01 0.02 0.02 -0.01 -0.02 -0.02 0.01 0.00 0.01 -0.01 -0.04 0.16 -0.02 0.04 -0.16 0.02 -0.01 -0.07 0.02 0.01 0.06 -0.06 0.12 0.02 -0.04 -0.13 -0.02 0.03 0.00 0.02 0.01 0.01 0.01 0.18 0.07 0.40 -0.22 -0.26 0.29 -0.23 0.26 -0.28 0.16 -0.06 -0.41 0.00 0.02 -0.05 0.07 -0.11 -0.07 0.02 0.02 -0.17 0.02 -0.03 0.16 0.05 0.11 0.06 0.00 -0.03 0.02 -0.03 -0.02 0.04 0.03 -0.02 0.04 0.00 0.01 0.22 0.00 -0.01 0.03 0.00 -0.01 0.05 0.08 0.02 -0.16 -0.08 0.02 -0.17 -0.20 -0.07 0.03 0.20 -0.05 0.03 0.00 -0.08 0.38 0.00 0.20 0.25 0.00 -0.02 0.02 0.02 -0.01 0.03 0.00 -0.03 0.06 -0.02 -0.01 0.06 0.01 0.03 -0.35 0.28 0.07 -0.15 0.03 0.02 -0.17 -0.03 0.02 -0.19 -0.28 0.06 -0.16 -0.01 0.03 -0.35 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 0.01 0.03 0.01 0.00 0.04 0.02 -0.04 -0.08 -0.01 0.04 -0.08 -0.01 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 0.00 0.04 -0.01 0.00 0.04 0.02 0.01 0.03 0.01 0.00 0.03 0.02 0.00 0.05 0.03 0.09 -0.33 -0.24 0.05 0.20 0.00 -0.30 -0.22 0.21 0.34 -0.25 0.27 -0.08 0.26 0.01 -0.10 -0.37 -0.30 0.00 0.02 0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.01 0.02 -0.01 0.00 -0.02 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 0.01 0.01 0.00 0.00 0.03 0.04 -0.04 -0.01 0.03 -0.04 0.01 -0.03 0.00 -0.02 -0.04 0.09 -0.27 -0.34 0.14 0.38 0.01 -0.24 -0.18 0.31 -0.19 0.14 -0.29 0.13 -0.36 -0.01 0.08 0.21 0.31 0.01 -0.04 -0.01 -0.01 -0.04 -0.01 0.00 -0.09 -0.08 -0.01 -0.06 0.03 0.01 -0.06 0.03 0.06 0.12 0.02 -0.06 0.12 0.02 0.04 -0.01 0.00 -0.04 -0.01 -0.01 0.00 -0.02 -0.21 0.00 -0.23 -0.11 0.00 -0.03 0.07 -0.01 -0.10 0.04 0.01 -0.10 0.04 0.00 -0.04 0.06 0.01 0.06 -0.26 0.15 0.46 0.02 0.05 0.03 0.31 -0.07 0.04 0.29 -0.14 0.45 0.03 0.00 0.08 -0.24 0.05 0.12 0.02 0.05 -0.12 -0.02 0.11 0.00 0.00 -0.07 0.10 0.00 -0.07 -0.10 0.00 -0.02 -0.12 -0.01 -0.02 0.12 0.02 0.05 0.15 0.02 0.05 -0.16 -0.02 0.25 0.00 0.01 0.14 0.01 0.00 -0.19 0.12 -0.06 -0.08 0.21 -0.02 -0.08 -0.21 0.02 -0.19 -0.12 0.06 0.13 -0.25 0.10 -0.04 -0.30 -0.02 -0.23 -0.12 -0.17 -0.23 0.12 0.17 -0.03 0.29 0.02 0.13 0.25 -0.09 -0.02 -0.04 0.18 -0.02 0.05 -0.18 -0.10 0.00 0.00 -0.04 0.02 0.01 -0.04 -0.02 -0.01 0.10 -0.02 -0.03 0.10 0.02 0.03 -0.03 -0.05 0.17 -0.03 0.05 -0.17 -0.06 0.00 0.00 -0.36 0.01 0.00 -0.08 -0.11 -0.17 -0.03 0.25 -0.04 -0.02 -0.26 0.04 -0.08 0.11 0.17 -0.01 0.04 -0.20 0.38 -0.09 -0.01 0.09 0.02 -0.16 0.09 -0.02 0.17 0.38 0.09 0.02 -0.01 -0.05 0.20 0.04 0.01 0.12 -0.04 0.01 0.12 0.00 -0.06 -0.05 0.01 0.07 -0.04 -0.01 0.07 -0.03 0.11 -0.05 0.00 -0.11 -0.04 0.00 0.07 0.02 0.12 -0.07 0.02 0.12 0.00 0.12 -0.38 0.00 -0.43 -0.12 -0.03 -0.05 -0.19 0.02 0.28 -0.09 -0.03 0.28 -0.08 0.02 -0.04 -0.20 0.09 -0.05 -0.08 0.28 -0.14 0.00 0.04 -0.02 -0.14 -0.04 -0.02 -0.13 -0.28 -0.13 0.00 -0.08 -0.04 -0.08 0.16 0.01 -0.07 -0.16 0.01 -0.07 0.00 0.16 -0.03 0.03 -0.04 0.00 -0.02 -0.04 0.00 0.18 -0.04 0.05 -0.19 -0.05 0.05 0.26 0.01 -0.06 -0.27 0.00 -0.06 0.00 -0.02 0.30 0.01 0.50 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               <property>
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</module>
