<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000103490</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jul-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">#popt=(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="O"
                        id="a1"
                        x3="3.7520"
                        y3="0.5213"
                        z3="-0.5139"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.9794"
                        y3="-0.9386"
                        z3="0.0877"/>
                  <atom elementType="C" id="a3" x3="1.7292" y3="0.4190" z3="0.7506"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.7614"
                        y3="-1.7004"
                        z3="-0.4450"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.9774"
                        y3="-0.5809"
                        z3="-1.0058"/>
                  <atom elementType="C" id="a6" x3="3.1171" y3="1.0458" z3="0.6628"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.1976"
                        y3="-2.1387"
                        z3="0.6688"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.5643"
                        y3="-2.6059"
                        z3="0.1477"/>
                  <atom elementType="C" id="a9" x3="0.7051" y3="1.2814" z3="0.0470"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.4240"
                        y3="-1.5006"
                        z3="-0.4822"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.9247"
                        y3="-0.4671"
                        z3="0.5332"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.4853"
                        y3="0.8079"
                        z3="-0.1064"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.4966"
                        y3="1.6790"
                        z3="-0.8979"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.4374"
                        y3="1.6848"
                        z3="0.6236"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.4918"
                        y3="2.4932"
                        z3="-0.0702"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.4977"
                        y3="-1.5763"
                        z3="0.8185"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.4433"
                        y3="0.2966"
                        z3="1.8023"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.1037"
                        y3="-2.5953"
                        z3="-0.9806"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.2483"
                        y3="-1.0867"
                        z3="-1.1907"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.6458"
                        y3="-1.4137"
                        z3="-1.2445"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.4860"
                        y3="-0.2587"
                        z3="-1.9303"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.1114"
                        y3="2.1395"
                        z3="0.6152"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.7303"
                        y3="0.7466"
                        z3="1.5205"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.3336"
                        y3="-1.3428"
                        z3="1.4052"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.2673"
                        y3="-2.9709"
                        z3="1.2128"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.1209"
                        y3="-3.0613"
                        z3="0.9759"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.4080"
                        y3="-3.3970"
                        z3="-0.5960"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.8981"
                        y3="1.5537"
                        z3="-0.9880"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.2984"
                        y3="-1.9688"
                        z3="-0.9520"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.8711"
                        y3="-1.0259"
                        z3="-1.2947"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.1530"
                        y3="-0.2066"
                        z3="1.2566"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.7253"
                        y3="-0.9333"
                        z3="1.1225"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.9452"
                        y3="1.4207"
                        z3="0.6788"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.2995"
                        y3="0.5185"
                        z3="-0.7833"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.0970"
                        y3="2.4032"
                        z3="-1.4651"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.9675"
                        y3="1.0857"
                        z3="-1.6509"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.6336"
                        y3="1.4156"
                        z3="1.6581"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.0259"
                        y3="3.0922"
                        z3="0.6774"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.0035"
                        y3="3.2166"
                        z3="-0.7362"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
               </bondArray>
               <formula concise="C 14 H 24 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.14919999999995</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/C14H24O/c1-2-4-6-8-10-14-12-15-11-13(14)9-7-5-3-1/h7,9,13-14H,1-6,8,10-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,13,10,15,8,14,7,9,4,6,5,3,2,1/CRV:7.3,9.3/rA:39OCCCCCCCC3CCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s1s3;s4;s7;s3;s8;s10;s11;s12;s9;s13s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30026.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=000103490.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000103490</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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="39">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="39">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">5 6 3 4 5 16 6 9 17 7 18 19 20 21 22 23 8 24 25 10 26 27 14 28 11 29 30 12 31 32 13 33 34 15 35 36 15 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4342 1.4363 1.5314 1.5322 1.5231 1.0997 1.5254 1.5125 1.0967 1.5337 1.0977 1.0936 1.0942 1.0954 1.0948 1.096 1.5355 1.0928 1.0976 1.5354 1.0969 1.097 1.3418 1.0875 1.5329 1.0975 1.0914 1.5326 1.0894 1.098 1.5371 1.0971 1.0977 1.5355 1.0985 1.095 1.4989 1.0868 1.0968 1.0979</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="79">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">5 3 3 3 4 4 5 2 2 2 6 6 9 2 2 2 7 7 18 1 1 1 2 2 20 1 1 1 3 3 22 4 4 4 8 8 24 7 7 7 10 10 26 3 3 14 8 8 8 11 11 29 10 10 10 12 12 31 11 11 11 13 13 33 12 12 12 15 15 35 9 9 15 13 13 13 14 14 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">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 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">6 4 5 16 5 16 16 6 9 17 9 17 17 7 18 19 18 19 19 2 20 21 20 21 21 3 22 23 22 23 23 8 24 25 24 25 25 10 26 27 26 27 27 14 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 15 35 36 35 36 36 15 37 37 14 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">108.8388 117.4771 102.1015 107.6628 112.833 108.5049 107.7266 100.9941 114.503 111.0241 110.7932 109.7699 109.4648 112.7466 109.0926 109.3311 108.4422 111.2341 105.7299 106.7474 109.2582 107.8005 112.2187 112.3997 108.2868 107.4158 109.3608 107.1058 114.0968 110.6 108.0396 113.3934 111.0414 108.166 109.8477 108.3319 105.7203 114.7435 108.7688 108.8255 108.936 108.7107 106.546 123.2325 117.733 118.9998 113.3579 108.3369 109.5638 108.1155 111.4289 105.6933 113.8228 111.6977 107.9034 109.7129 108.089 105.1685 116.8112 108.6224 108.0191 108.7613 107.9977 106.1222 116.3494 106.734 110.9678 106.6442 109.9873 105.4408 124.208 119.2272 116.5641 115.0792 109.7771 108.2672 108.7598 108.8624 105.6776</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="121">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">6 6 6 5 5 5 4 4 4 5 5 5 16 16 16 3 3 3 5 5 5 16 16 16 3 3 3 4 4 4 16 16 16 2 2 2 9 9 9 17 17 17 2 2 6 6 17 17 2 2 2 18 18 18 19 19 19 4 4 4 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 3 3 28 28 8 8 8 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 12 12 12 35 35 35 36 36 36 9 9 9 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">5 5 5 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">2 20 21 3 22 23 6 9 17 6 9 17 6 9 17 7 18 19 7 18 19 7 18 19 1 20 21 1 20 21 1 20 21 1 22 23 1 22 23 1 22 23 14 28 14 28 14 28 8 24 25 8 24 25 8 24 25 10 26 27 10 26 27 10 26 27 11 29 30 11 29 30 11 29 30 15 37 15 37 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 15 35 36 15 35 36 15 35 36 14 38 39 14 38 39 14 38 39 13 38 39 13 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">-12.3961 -133.9589 108.5727 -11.7495 -136.0662 107.0895 -160.2296 -41.1533 83.4232 -36.2546 82.8216 -152.6018 77.016 -163.9077 -39.3312 -65.3249 174.1365 58.9572 176.2926 55.754 -59.4253 56.9985 -63.54 -178.7193 31.0724 150.7407 -86.9181 158.1054 -82.2263 40.1149 -82.1509 37.5174 159.8586 30.4204 151.8135 -86.1458 -91.2951 30.098 152.1387 147.6905 -90.9164 31.1243 118.6006 -59.2332 -127.9923 54.1739 -6.7976 175.3685 166.5814 42.3334 -73.2455 -72.5082 163.2439 47.665 43.3516 -80.8964 163.5247 -67.4445 170.2796 54.5815 57.4492 -64.8266 179.4752 172.4766 50.2008 -65.4974 -68.5308 171.473 56.6259 53.6544 -66.3417 178.8112 169.3809 49.3847 -65.4623 -177.4572 2.2531 0.3506 -179.939 165.9534 41.0268 -74.0914 -73.9245 161.149 46.0307 41.8053 -83.1212 161.7605 -64.5164 172.077 57.3841 61.4638 -61.9428 -176.6357 175.6332 52.2266 -62.4663 -73.7804 167.3584 52.9681 49.5548 -69.3064 176.3032 164.3079 45.4467 -68.9437 69.8453 -53.221 -168.1244 -171.2447 65.689 -49.2144 -57.3892 179.5445 64.6411 84.4711 -151.922 -37.2377 -95.2463 28.3606 143.0449</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">234</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 9591 NPrTT= 47358 LenC2= 9055 LenP2D= 30086.</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= 198 RedAO= T EigKep= 1.49D-03 NBF= 198</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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 13 out of a maximum of 234</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="111">0.00039 0.00175 0.00317 0.00351 0.00355 0.00462 0.00635 0.00953 0.01109 0.01515 0.01622 0.01778 0.02571 0.02854 0.02945 0.03349 0.03437 0.03625 0.03663 0.03882 0.04063 0.04308 0.04419 0.04594 0.04642 0.04701 0.04744 0.04789 0.04828 0.04907 0.05242 0.05326 0.05632 0.05814 0.05909 0.06036 0.06461 0.07296 0.07953 0.08140 0.08484 0.08582 0.08612 0.08620 0.08705 0.09006 0.09024 0.09789 0.09876 0.10453 0.10980 0.11268 0.11361 0.12323 0.12396 0.12498 0.12704 0.12824 0.12917 0.13684 0.14941 0.15962 0.15983 0.17017 0.19199 0.20908 0.21802 0.21995 0.22232 0.22528 0.23904 0.25637 0.27298 0.28016 0.28245 0.28662 0.28948 0.28975 0.29183 0.29383 0.29712 0.30311 0.31452 0.32535 0.33409 0.33747 0.33876 0.33928 0.33933 0.33952 0.33969 0.33986 0.34009 0.34020 0.34037 0.34052 0.34068 0.34150 0.34167 0.34280 0.34318 0.34364 0.34513 0.34576 0.35040 0.35130 0.35187 0.35443 0.36351 0.38962 0.56306</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.12935029D-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">0.00055907 0.00000021</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000546 0.00000546</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="240">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="240">2.80854 2.80308 2.98297 2.91578 2.92828 2.09812 2.92606 2.86347 2.09042 2.92477 2.09809 2.09120 2.08981 2.09577 2.08495 2.09877 2.93330 2.09253 2.09675 2.93397 2.09735 2.09735 2.56936 2.08286 2.92851 2.09603 2.09143 2.93416 2.08671 2.09710 2.93323 2.09778 2.09847 2.95375 2.09665 2.09324 2.87055 2.08169 2.09536 2.09424 1.88172 2.01978 1.78943 1.86448 1.98151 1.90287 1.89814 1.75176 1.98389 1.92753 1.96018 1.92888 1.90754 1.98169 1.90951 1.88784 1.90421 1.91703 1.85960 1.87255 1.89553 1.88541 1.96605 1.94280 1.89920 1.85229 1.86988 1.91429 1.98209 1.93368 1.90907 1.99137 1.90512 1.90051 1.90682 1.90401 1.85078 1.99812 1.90085 1.90007 1.90152 1.90281 1.85516 2.17271 2.02908 2.08138 1.99070 1.90485 1.90125 1.90020 1.91421 1.84717 1.99465 1.91205 1.89774 1.90728 1.89584 1.85073 2.03706 1.90229 1.88746 1.89349 1.88418 1.85066 2.04097 1.87990 1.92199 1.86744 1.89174 1.85213 2.18264 2.06087 2.03948 2.01287 1.89333 1.87337 1.91642 1.89877 1.86303 -0.03030 -2.16003 2.06597 -0.40505 -2.52818 1.68458 -2.81920 -0.72300 1.42819 -0.65275 1.44345 -2.68855 1.34192 -2.84506 -0.69388 -1.17076 2.98069 0.96164 3.04960 0.91786 -1.10119 0.93063 -1.20111 3.06303 0.43813 2.52323 -1.62120 2.62978 -1.56831 0.57045 -1.53179 0.55330 2.69206 0.65824 2.70787 -1.41869 -1.45498 0.59466 2.75128 2.69303 -1.54052 0.61611 1.98766 -1.14775 -2.32164 0.82613 -0.17442 2.97336 2.98094 0.84237 -1.17077 -1.16757 2.97705 0.96390 0.86480 -1.27376 2.99628 -1.15818 2.99185 0.97606 0.97945 -1.15370 3.11370 2.99545 0.86229 -1.15349 -1.19105 2.96282 0.95372 0.94174 -1.18757 3.08651 2.95938 0.83007 -1.17903 -3.09208 0.02743 0.04315 -3.12052 2.86834 0.72159 -1.29373 -1.28298 2.85346 0.83814 0.73064 -1.41611 2.85175 -1.12598 3.00563 1.00116 1.02335 -1.12823 -3.13269 3.03505 0.88347 -1.12100 -1.26877 2.91251 0.90010 0.88733 -1.21457 3.05620 2.88555 0.78365 -1.22876 1.20808 -0.94914 -2.95617 -2.96662 1.15935 -0.84769 -0.97604 -3.13326 1.14289 1.57295 -2.56524 -0.53219 -1.54680 0.59819 2.63124</array>
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                     </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">0.000061 0.000008 0.002602 0.000559</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">-7.329677e-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="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">5 6 3 4 5 16 6 9 17 7 18 19 20 21 22 23 8 24 25 10 26 27 14 28 11 29 30 12 31 32 13 33 34 15 35 36 15 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4862 1.4833 1.5785 1.543 1.5496 1.1103 1.5484 1.5153 1.1062 1.5477 1.1103 1.1066 1.1059 1.109 1.1033 1.1106 1.5522 1.1073 1.1096 1.5526 1.1099 1.1099 1.3596 1.1022 1.5497 1.1092 1.1067 1.5527 1.1042 1.1097 1.5522 1.1101 1.1105 1.5631 1.1095 1.1077 1.519 1.1016 1.1088 1.1082</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="79">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">5 3 3 3 4 4 5 2 2 2 6 6 9 2 2 2 7 7 18 1 1 1 2 2 20 1 1 1 3 3 22 4 4 4 8 8 24 7 7 7 10 10 26 3 3 14 8 8 8 11 11 29 10 10 10 12 12 31 11 11 11 13 13 33 12 12 12 15 15 35 9 9 15 13 13 13 14 14 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">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 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">6 4 5 16 5 16 16 6 9 17 9 17 17 7 18 19 18 19 19 2 20 21 20 21 21 3 22 23 22 23 23 8 24 25 24 25 25 10 26 27 26 27 27 14 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 15 35 36 35 36 36 15 37 37 14 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">107.8146 115.7251 102.5268 106.8269 113.5322 109.0262 108.7553 100.3685 113.6686 110.4395 112.3101 110.5167 109.2938 113.5427 109.4069 108.1655 109.1032 109.8376 106.5472 107.2892 108.6056 108.0263 112.6463 111.314 108.8159 106.1285 107.136 109.6806 113.5656 110.7918 109.3816 114.0973 109.1553 108.8914 109.2529 109.0916 106.042 114.484 108.9107 108.8659 108.9492 109.0232 106.2926 124.4872 116.2576 119.2542 114.0587 109.14 108.9339 108.8732 109.6759 105.8348 114.2852 109.5527 108.7325 109.2789 108.6235 106.0388 116.7149 108.9931 108.1432 108.4888 107.9553 106.035 116.9391 107.7104 110.1218 106.9964 108.3887 106.1195 125.0561 118.0791 116.8535 115.3292 108.4799 107.336 109.8029 108.7915 106.7438</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="120">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">6 6 6 5 5 5 4 4 4 5 5 5 16 16 16 3 3 3 5 5 5 16 16 16 3 3 3 4 4 4 16 16 16 2 2 2 9 9 9 17 17 17 2 2 6 6 17 17 2 2 2 18 18 18 19 19 19 4 4 4 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 3 3 28 28 8 8 8 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 12 12 12 35 35 35 36 36 36 9 9 9 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">5 5 5 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="120">2 20 21 3 22 23 6 9 17 6 9 17 6 9 17 7 18 19 7 18 19 7 18 19 1 20 21 1 20 21 1 20 21 1 22 23 1 22 23 1 22 23 14 28 14 28 14 28 8 24 25 8 24 25 8 24 25 10 26 27 10 26 27 10 26 27 11 29 30 11 29 30 11 29 30 15 37 15 37 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 15 35 36 15 35 36 15 35 36 14 38 39 14 38 39 14 38 39 13 38 39 13 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="120">-1.736 -123.7607 118.3714 -23.2077 -144.854 96.5195 -161.5281 -41.4247 81.8291 -37.3997 82.7037 -154.0425 76.8866 -163.01 -39.7562 -67.0795 170.781 55.0979 174.7292 52.5897 -63.0933 53.3212 -68.8183 175.4987 25.1032 144.5704 -92.888 150.6754 -89.8574 32.6843 -87.7652 31.702 154.2437 37.7141 155.1496 -81.285 -83.3642 34.0712 157.6367 154.2993 -88.2652 35.3002 113.8843 -65.7615 -133.0202 47.334 -9.9935 170.3607 170.7951 48.2644 -67.0803 -66.897 170.5723 55.2275 49.5497 -72.981 171.6742 -66.3588 171.4204 55.9243 56.1185 -66.1023 178.4017 171.6266 49.4058 -66.0903 -68.2422 169.7573 54.6441 53.9576 -68.0429 176.8439 169.5603 47.5598 -67.5534 -177.1634 1.5715 2.4725 -178.7926 164.3437 41.3442 -74.1255 -73.5092 163.4913 48.0216 41.8625 -81.137 163.3933 -64.5139 172.2097 57.3625 58.6339 -64.6426 -179.4898 173.8954 50.6189 -64.2283 -72.6954 166.8744 51.5717 50.8405 -69.5898 175.1075 165.3301 44.8998 -70.4029 69.2181 -54.3814 -169.3761 -169.9747 66.4258 -48.5689 -55.9232 -179.5227 65.4826 90.1236 -146.9773 -30.4924 -88.6253 34.2738</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="O"
                                 id="a1"
                                 x3="3.7520"
                                 y3="0.5213"
                                 z3="-0.5139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.9794"
                                 y3="-0.9386"
                                 z3="0.0877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="1.7292" y3="0.4190" z3="0.7506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.7614"
                                 y3="-1.7004"
                                 z3="-0.4450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.9774"
                                 y3="-0.5809"
                                 z3="-1.0058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="3.1171" y3="1.0458" z3="0.6628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.1976"
                                 y3="-2.1387"
                                 z3="0.6688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.5643"
                                 y3="-2.6059"
                                 z3="0.1477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="0.7051" y3="1.2814" z3="0.0470">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.4240"
                                 y3="-1.5006"
                                 z3="-0.4822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.9247"
                                 y3="-0.4671"
                                 z3="0.5332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.4853"
                                 y3="0.8079"
                                 z3="-0.1064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.4966"
                                 y3="1.6790"
                                 z3="-0.8979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.4374"
                                 y3="1.6848"
                                 z3="0.6236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.4918"
                                 y3="2.4932"
                                 z3="-0.0702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.4977"
                                 y3="-1.5763"
                                 z3="0.8185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.4433"
                                 y3="0.2966"
                                 z3="1.8023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.1037"
                                 y3="-2.5953"
                                 z3="-0.9806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.2483"
                                 y3="-1.0867"
                                 z3="-1.1907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.6458"
                                 y3="-1.4137"
                                 z3="-1.2445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.4860"
                                 y3="-0.2587"
                                 z3="-1.9303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.1114"
                                 y3="2.1395"
                                 z3="0.6152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.7303"
                                 y3="0.7466"
                                 z3="1.5205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.3336"
                                 y3="-1.3428"
                                 z3="1.4052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.2673"
                                 y3="-2.9709"
                                 z3="1.2128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.1209"
                                 y3="-3.0613"
                                 z3="0.9759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.4080"
                                 y3="-3.3970"
                                 z3="-0.5960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.8981"
                                 y3="1.5537"
                                 z3="-0.9880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.2984"
                                 y3="-1.9688"
                                 z3="-0.9520">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.8711"
                                 y3="-1.0259"
                                 z3="-1.2947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.1530"
                                 y3="-0.2066"
                                 z3="1.2566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.7253"
                                 y3="-0.9333"
                                 z3="1.1225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.9452"
                                 y3="1.4207"
                                 z3="0.6788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.2995"
                                 y3="0.5185"
                                 z3="-0.7833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.0970"
                                 y3="2.4032"
                                 z3="-1.4651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.9675"
                                 y3="1.0857"
                                 z3="-1.6509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.6336"
                                 y3="1.4156"
                                 z3="1.6581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.0259"
                                 y3="3.0922"
                                 z3="0.6774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.0035"
                                 y3="3.2166"
                                 z3="-0.7362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 24 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.14919999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H24O/c1-2-4-6-8-10-14-12-15-11-13(14)9-7-5-3-1/h7,9,13-14H,1-6,8,10-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,13,10,15,8,14,7,9,4,6,5,3,2,1/CRV:7.3,9.3/rA:39OCCCCCCCC3CCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s1s3;s4;s7;s3;s8;s10;s11;s12;s9;s13s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 2.373887 0.000000 2.387707 1.531377 0.000000 3.726176 1.532199 2.618769 0.000000 1.434160 1.523055 2.375446 2.545277 0.000000 1.436252 2.358590 1.525403 3.783934 2.334501 0.000000 4.906498 2.552890 3.203292 1.533733 3.913010 4.596554 0.000000 6.203236 3.916797 4.512278 2.565171 5.104726 5.959509 1.535477 0.000000 3.189978 2.560058 1.512471 3.022642 3.120881 2.500492 3.591460 4.502379 0.000000 6.498620 4.475552 4.738537 3.191877 5.504101 6.204754 2.586277 1.535430 4.220289 0.000000 6.830203 4.946815 4.742491 4.008146 6.100513 6.229688 3.201517 2.563935 4.058213 1.532925 0.000000 7.254427 5.740286 5.298745 4.943752 6.671145 6.651312 4.482450 3.925409 4.219856 2.568415 1.532640 0.000000 6.366532 5.278050 4.707710 4.715933 5.923130 5.860918 4.723853 4.508085 3.361816 3.207481 2.614778 1.537145 0.000000 4.494298 3.606985 2.512476 3.746813 4.410125 3.611693 3.831279 4.461669 1.341829 3.913585 3.290214 3.254466 2.560332 0.000000 5.619849 4.883791 3.918017 4.775318 5.504470 4.886125 4.865755 5.104269 2.511686 4.121793 3.343751 2.610668 1.535458 1.498876 0.000000 2.783610 1.099711 2.139258 2.150946 2.132839 2.698760 2.757417 4.243806 3.460502 5.091236 5.542034 6.506623 6.203712 4.391762 5.767732 0.000000 3.278013 2.180132 1.096719 3.082751 3.317965 2.159020 3.147707 4.495316 2.143793 4.837859 4.612296 5.309959 4.972416 2.617912 4.116567 2.363763 0.000000 4.116369 2.157028 3.531899 1.097671 2.751217 4.473494 2.149973 2.896791 4.030341 3.727122 4.800920 5.779699 5.589154 4.823661 5.784313 2.493664 4.027772 0.000000 3.914031 2.157069 2.868596 1.093603 2.781728 4.026541 2.182492 2.717499 2.710805 2.795438 3.663832 4.324926 3.907596 3.382762 4.135112 3.055551 3.507078 1.746919 0.000000 2.071058 2.185719 3.318519 3.006852 1.094208 3.156970 4.354086 5.523106 4.192762 6.118098 6.872244 7.555353 6.885783 5.455550 6.560319 2.366546 4.130269 2.815687 3.413624 0.000000 2.053618 2.188888 2.866923 2.694227 1.095439 2.970551 4.182276 5.121754 3.074610 5.267581 5.948776 6.334088 5.444891 4.341182 5.182260 3.048296 3.915084 2.876175 2.497978 1.774678 0.000000 2.074562 3.321804 2.211093 4.625079 3.169570 1.094750 5.408821 6.678289 2.617149 6.715301 6.575378 6.768332 5.826765 3.577821 4.667368 3.771621 2.754641 5.384772 4.676215 4.045899 3.552754 0.000000 2.046952 2.821075 2.168979 4.320343 2.951492 1.095985 4.947600 6.415343 3.407205 6.850994 6.836436 7.396989 6.744799 4.365131 5.731602 2.721759 2.347825 4.931818 4.778694 3.509881 3.803542 1.772788 0.000000 4.883640 2.692425 2.790624 2.179482 4.166069 4.261913 1.092812 2.165953 3.132097 2.820807 2.870720 4.104103 4.371969 3.128584 4.270027 2.900862 2.450040 3.053953 2.672619 4.781377 4.500109 4.961707 4.571014 0.000000 5.226862 2.885720 3.720511 2.146301 4.240157 4.955577 1.097554 2.149982 4.430893 3.503984 4.113360 5.486495 5.806528 4.745451 5.881914 2.659900 3.522363 2.377319 3.054076 4.458414 4.707200 5.878964 5.089878 1.746084 0.000000 7.038855 4.701831 5.194855 3.489794 6.006012 6.663554 2.155130 1.096863 5.263855 2.157246 2.751718 4.243073 5.111039 5.048143 5.687052 4.854015 4.966080 3.800407 3.769126 6.395279 6.125691 7.386162 7.002373 2.516343 2.401623 0.000000 6.479615 4.240950 5.120275 2.758179 5.227819 6.465259 2.155947 1.096977 5.173593 2.154423 3.487088 4.715513 5.200189 5.315466 5.914215 4.535444 5.246374 2.664447 2.904218 5.467625 5.176149 7.248780 6.931892 3.062495 2.501989 1.758349 0.000000 3.071704 2.921968 2.236292 3.301924 2.979987 2.811950 4.192775 4.965431 1.087484 4.541027 4.583828 4.532950 3.398206 2.097141 2.727020 3.952096 3.108588 4.154098 2.726727 4.052297 2.587305 2.795015 3.868506 3.954011 5.070842 5.854015 5.475508 0.000000 7.490038 5.476994 5.820412 4.100130 6.427661 7.270078 3.502973 2.149963 5.252601 1.097497 2.144895 2.908614 3.735272 4.900676 4.893957 6.073179 5.933121 4.446550 3.662535 6.972489 6.110712 7.773016 7.930276 3.839050 4.290079 2.509355 2.395851 5.479043 0.000000 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2.978275 3.404369 2.143601 3.187163 3.854604 3.074252 2.551993 1.745307 0.000000 4.975022 3.851777 2.720219 4.009802 4.911384 3.898092 3.715085 4.395449 2.098993 4.036166 3.171608 3.408072 3.173844 1.086809 2.210147 4.411511 2.363571 5.105709 3.892931 5.894344 5.041012 3.954326 4.417026 2.786167 4.500144 4.766560 5.370454 3.060559 5.036660 4.026333 2.258608 3.919542 3.453368 4.494891 4.098545 3.582960 0.000000 6.435282 5.712926 4.610004 5.656663 6.431006 5.535198 5.541216 5.741254 3.336879 4.753627 3.673861 2.821740 2.168009 2.122970 1.096800 6.502135 4.595229 6.700076 5.111261 7.494332 6.195633 5.225261 6.272678 4.802374 6.504352 6.161468 6.641767 3.700043 5.466985 4.568576 3.351672 4.392121 2.545118 3.731867 2.492445 3.074156 2.389824 0.000000 5.470726 5.180945 4.183873 5.232261 5.508290 4.863015 5.594885 5.915850 2.697724 4.932982 4.344195 3.515368 2.149351 2.125073 1.097862 6.135746 4.577905 6.186938 4.504660 6.581340 5.067563 4.463051 5.796763 5.081583 6.610498 6.602416 6.627442 2.538646 5.674637 4.366172 4.124427 5.299493 3.725732 4.259763 2.361283 2.511316 3.018791 1.749012 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8611612 0.4087814 0.3085421</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-9.88980 -9.88863 -9.88727 -9.88475 -9.88470 -9.88173 -9.88135 -9.88111 -9.87773 -9.87691 -0.94420 -0.75427 -0.73172 -0.72597 -0.68580 -0.68046 -0.65078 -0.61624 -0.59143 -0.55755 -0.53202 -0.52229 -0.50268 -0.49737 -0.48106 -0.44777 -0.43374 -0.41698 -0.40802 -0.40330 -0.39036 -0.38212 -0.37864 -0.36863 -0.36174 -0.35705 -0.33974 -0.33331 -0.32539 -0.32176 -0.31453 -0.30093 -0.29861 -0.29099 -0.28283 -0.27882 -0.27233 -0.26231 -0.26077 -0.26010 -0.24802 -0.20896 -0.18218</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="140">-0.01425 0.07149 0.07699 0.08994 0.09340 0.09491 0.10289 0.11061 0.11695 0.12210 0.12672 0.13225 0.13777 0.13999 0.14809 0.15418 0.15535 0.16083 0.16532 0.17035 0.17569 0.18354 0.19188 0.19337 0.19575 0.20219 0.20737 0.21680 0.22019 0.22345 0.22820 0.23052 0.23575 0.24096 0.25071 0.25589 0.26520 0.26810 0.27473 0.28496 0.28837 0.29609 0.30633 0.30901 0.32231 0.32742 0.33118 0.34022 0.34674 0.35381 0.36426 0.37001 0.37620 0.37894 0.39361 0.41110 0.41880 0.43017 0.43578 0.44433 0.44884 0.45173 0.46015 0.46681 0.47455 0.48506 0.48943 0.50018 0.51386 0.52275 0.53606 0.54117 0.55084 0.57415 0.58462 0.61334 0.62395 0.63311 0.65572 0.67888 0.71815 0.72954 0.75136 0.78660 0.84188 0.88359 0.89708 0.90519 0.91101 0.92348 0.94943 0.96485 0.97093 0.98179 0.99574 1.01639 1.02195 1.03922 1.05214 1.06721 1.08830 1.09450 1.12071 1.12783 1.13658 1.15647 1.15895 1.16197 1.17631 1.19284 1.21830 1.22212 1.24740 1.26668 1.29057 1.32002 1.34476 1.35386 1.36822 1.41852 1.42803 1.45281 1.49693 1.56227 1.80991 22.43044 22.50331 22.51568 22.57255 22.58192 22.61548 22.63423 22.67076 22.68555 22.69060 22.69363 22.70490 22.72045 22.77069 41.56443</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="198">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|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="198">-18.74114 -9.92441 -9.92366 -9.89999 -9.89759 -9.88980 -9.88863 -9.88727 -9.88475 -9.88470 -9.88173 -9.88135 -9.88111 -9.87773 -9.87691 -0.94420 -0.75427 -0.73172 -0.72597 -0.68580 -0.68046 -0.65078 -0.61624 -0.59143 -0.55755 -0.53202 -0.52229 -0.50268 -0.49737 -0.48106 -0.44777 -0.43374 -0.41698 -0.40802 -0.40330 -0.39036 -0.38212 -0.37864 -0.36863 -0.36174 -0.35705 -0.33974 -0.33331 -0.32539 -0.32176 -0.31453 -0.30093 -0.29861 -0.29099 -0.28283 -0.27882 -0.27233 -0.26231 -0.26077 -0.26010 -0.24802 -0.20896 -0.18218 -0.01425 0.07149 0.07699 0.08994 0.09340 0.09491 0.10289 0.11061 0.11695 0.12210 0.12672 0.13225 0.13777 0.13999 0.14809 0.15418 0.15535 0.16083 0.16532 0.17035 0.17569 0.18354 0.19188 0.19337 0.19575 0.20219 0.20737 0.21680 0.22019 0.22345 0.22820 0.23052 0.23575 0.24096 0.25071 0.25589 0.26520 0.26810 0.27473 0.28496 0.28837 0.29609 0.30633 0.30901 0.32231 0.32742 0.33118 0.34022 0.34674 0.35381 0.36426 0.37001 0.37620 0.37894 0.39361 0.41110 0.41880 0.43017 0.43578 0.44433 0.44884 0.45173 0.46015 0.46681 0.47455 0.48506 0.48943 0.50018 0.51386 0.52275 0.53606 0.54117 0.55084 0.57415 0.58462 0.61334 0.62395 0.63311 0.65572 0.67888 0.71815 0.72954 0.75136 0.78660 0.84188 0.88359 0.89708 0.90519 0.91101 0.92348 0.94943 0.96485 0.97093 0.98179 0.99574 1.01639 1.02195 1.03922 1.05214 1.06721 1.08830 1.09450 1.12071 1.12783 1.13658 1.15647 1.15895 1.16197 1.17631 1.19284 1.21830 1.22212 1.24740 1.26668 1.29057 1.32002 1.34476 1.35386 1.36822 1.41852 1.42803 1.45281 1.49693 1.56227 1.80991 22.43044 22.50331 22.51568 22.57255 22.58192 22.61548 22.63423 22.67076 22.68555 22.69060 22.69363 22.70490 22.72045 22.77069 41.56443</array>
                     <matrix cols="198"
                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  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">15  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">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>
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                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  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="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="198">1   O  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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.3378 -0.9277 0.8239</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6467</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-105.1479 -92.3298 -91.5059</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.1113 3.5969 0.8940</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.8200 3.9981 4.8219 -5.1113 3.5969 0.8940</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-46.4883 5.4863 2.7622 8.5024 -13.3206 18.1902 8.9114 2.9124 -1.9197 5.0467</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3460.6917 -1505.8129 -389.7326 -54.4697 67.0490 -3.6840 -2.5216 -8.9481 3.1414 -756.6557 -583.7934 -313.9599 27.2867 -3.5347 -3.8902</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>
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                                 id="a1"
                                 x3="3.760388"
                                 y3="0.625617"
                                 z3="-0.606857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.014456"
                                 y3="-0.947247"
                                 z3="0.06896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.782173"
                                 y3="0.442143"
                                 z3="0.781258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.745073"
                                 y3="-1.654069"
                                 z3="-0.450468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.023646"
                                 y3="-0.586586"
                                 z3="-1.050259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.210835"
                                 y3="1.034776"
                                 z3="0.708755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.202793"
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                                 z3="0.676804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="-2.637006"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="0.759901"
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                                 z3="0.086368">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="-2.475785"
                                 y3="-1.541136"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-2.990347"
                                 y3="-0.479739"
                                 z3="0.539704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.551044"
                                 y3="0.807884"
                                 z3="-0.122492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.543302"
                                 y3="1.677536"
                                 z3="-0.92092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.441834"
                                 y3="1.668816"
                                 z3="0.617234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.501124"
                                 y3="2.495386"
                                 z3="-0.09138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H"
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                                 y3="-1.605993"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.478305"
                                 y3="0.290502"
                                 z3="1.834044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.036815"
                                 y3="-2.526466"
                                 z3="-1.072153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.210266"
                                 y3="-0.954334"
                                 z3="-1.120505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.754946"
                                 y3="-1.394021"
                                 z3="-1.240585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.503487"
                                 y3="-0.344095"
                                 z3="-1.999255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.233207"
                                 y3="2.137364"
                                 z3="0.741713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.847877"
                                 y3="0.628707"
                                 z3="1.522859">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.358414"
                                 y3="-1.300979"
                                 z3="1.394513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.296001"
                                 y3="-2.940014"
                                 z3="1.247547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-2.126648"
                                 y3="-3.097337"
                                 z3="1.023842">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.416807"
                                 y3="-3.447466"
                                 z3="-0.566221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.030216"
                                 y3="1.679538"
                                 z3="-0.919365">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-3.346369"
                                 y3="-2.022821"
                                 z3="-0.955621">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.910023"
                                 y3="-1.043364"
                                 z3="-1.275953">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.178831"
                                 y3="-0.207274"
                                 z3="1.237233">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a32"
                                 x3="-3.788928"
                                 y3="-0.935159"
                                 z3="1.161296">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="-4.020446"
                                 y3="1.44113"
                                 z3="0.659162">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a34"
                                 x3="-4.370445"
                                 y3="0.513575"
                                 z3="-0.811758">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a35"
                                 x3="-3.127018"
                                 y3="2.407684"
                                 z3="-1.518534">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a36"
                                 x3="-1.994485"
                                 y3="1.051164"
                                 z3="-1.651292">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a37"
                                 x3="-0.683685"
                                 y3="1.314133"
                                 z3="1.631727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a38"
                                 x3="-2.048523"
                                 y3="3.116532"
                                 z3="0.646187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.999976"
                                 y3="3.195557"
                                 z3="-0.789072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 24 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.14919999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H24O/c1-2-4-6-8-10-14-12-15-11-13(14)9-7-5-3-1/h7,9,13-14H,1-6,8,10-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,13,10,15,8,14,7,9,4,6,5,3,2,1/CRV:7.3,9.3/rA:39OCCCCCCCC3CCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s1s3;s4;s7;s3;s8;s10;s11;s12;s9;s13s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 2.445180 0.000000 2.423605 1.578520 0.000000 3.783324 1.542963 2.643260 0.000000 1.486214 1.549578 2.440081 2.586727 0.000000 1.483325 2.401890 1.548402 3.828011 2.399581 0.000000 4.994650 2.585331 3.250466 1.547723 3.971643 4.654887 0.000000 6.307499 3.974085 4.600056 2.601276 5.187059 6.060461 1.552233 0.000000 3.156533 2.590029 1.515282 3.020785 3.169571 2.544602 3.628545 4.597184 0.000000 6.603384 4.560757 4.859809 3.222872 5.612216 6.352292 2.611045 1.552593 4.353409 0.000000 6.936053 5.048585 4.866740 4.038918 6.221535 6.385687 3.242179 2.602665 4.183763 1.549698 0.000000 7.329724 5.838829 5.421598 4.962399 6.784677 6.816558 4.525399 3.979502 4.346112 2.606081 1.552693 0.000000 6.398568 5.351869 4.809712 4.704713 6.011146 6.014904 4.746154 4.554157 3.471976 3.251447 2.643313 1.552200 0.000000 4.499481 3.630117 2.545159 3.686502 4.458354 3.708420 3.806526 4.475948 1.359647 3.951308 3.334249 3.309922 2.604258 0.000000 5.607607 4.923081 3.969551 4.732052 5.558016 4.997615 4.864922 5.139871 2.555125 4.169336 3.386358 2.655335 1.563058 1.519028 0.000000 2.918386 1.110277 2.176955 2.174950 2.177213 2.731507 2.775234 4.275100 3.488226 5.155026 5.630088 6.598555 6.276690 4.419230 5.813136 0.000000 3.358303 2.221486 1.106205 3.088362 3.387708 2.195878 3.165883 4.548072 2.151151 4.927185 4.715659 5.421260 5.068235 2.658441 4.176813 2.395199 0.000000 4.191656 2.179875 3.578174 1.110262 2.776888 4.536567 2.180110 2.901382 4.025338 3.698295 4.796374 5.750495 5.523924 4.758237 5.711572 2.564036 4.071388 0.000000 3.919623 2.161013 2.835091 1.106615 2.838182 4.038090 2.186891 2.777728 2.631511 2.826371 3.636682 4.271872 3.814277 3.213392 3.986041 3.077314 3.447738 1.776829 0.000000 2.116738 2.223470 3.369151 3.122698 1.105882 3.161493 4.458850 5.658456 4.253162 6.280491 7.035930 7.712069 7.014597 5.517737 6.638857 2.400230 4.180198 2.949413 3.573863 0.000000 2.111614 2.209175 2.978207 2.684547 1.109035 3.120088 4.204015 5.163667 3.186606 5.345913 6.053670 6.442565 5.542552 4.424110 5.266835 3.076347 4.018444 2.788080 2.530505 1.801131 0.000000 2.093308 3.384195 2.231780 4.689037 3.267260 1.103307 5.478905 6.803900 2.686467 6.897903 6.754455 6.967096 6.028586 3.706880 4.820385 3.811336 2.771961 5.464939 4.707932 4.083185 3.768692 0.000000 2.131514 2.821149 2.202706 4.328103 2.962639 1.110621 4.973199 6.477377 3.474917 6.974961 6.996896 7.581775 6.922374 4.505952 5.890846 2.696647 2.413729 4.958959 4.767138 3.425885 3.893458 1.806669 0.000000 4.968076 2.740935 2.827837 2.178603 4.233862 4.320365 1.107317 2.183826 3.134332 2.828462 2.886556 4.116004 4.359646 3.070961 4.233917 2.953194 2.469723 3.087543 2.601706 4.885910 4.541339 5.014787 4.629583 0.000000 5.306083 2.883275 3.723589 2.176827 4.273006 4.958378 1.109551 2.183386 4.438388 3.545960 4.165823 5.542878 5.838292 4.709884 5.879282 2.630250 3.489707 2.469986 3.091593 4.532680 4.706752 5.887513 5.042557 1.770958 0.000000 7.153793 4.762713 5.278792 3.536015 6.093545 6.757394 2.181265 1.109869 5.358309 2.182083 2.798604 4.312045 5.172534 5.071503 5.737033 4.884472 5.012940 3.837524 3.827774 6.528557 6.177185 7.497316 7.058851 2.547735 2.438037 0.000000 6.587488 4.292798 5.213274 2.811298 5.304389 6.567429 2.180681 1.109869 5.280082 2.183047 3.536453 4.781199 5.259320 5.341112 5.962388 4.557343 5.302391 2.669170 3.028251 5.605214 5.201269 7.384013 6.978276 3.093878 2.545776 1.776167 0.000000 2.943169 2.974140 2.233540 3.378476 3.020962 2.796711 4.310289 5.162012 1.102202 4.782350 4.791272 4.731039 3.573519 2.127953 2.785471 3.998832 3.116322 4.208783 2.765874 4.119963 2.726129 2.796776 3.874005 4.020672 5.155079 6.046518 5.691994 0.000000 7.592223 5.562830 5.949348 4.138969 6.530606 7.424014 3.543771 2.184048 5.395578 1.109170 2.178038 2.957852 3.786656 4.953623 4.956414 6.138937 6.034167 4.413564 3.717325 7.134793 6.174797 7.967366 8.057955 3.869375 4.354544 2.561362 2.429908 5.732650 0.000000 5.948676 4.149647 4.480085 2.846739 4.959907 5.872046 2.812132 2.179567 3.816185 1.106737 2.186637 2.729568 2.816094 3.618793 3.754087 4.926769 4.788742 3.305296 2.127843 5.675922 4.526723 6.375016 6.616841 3.099233 3.851218 3.091082 2.554738 4.023228 1.767778 0.000000 6.274447 4.415436 4.039703 3.672978 5.695811 5.556121 2.813297 2.718710 3.505554 2.183190 1.104239 2.182285 2.888421 2.630831 3.086887 4.921012 3.738797 4.588278 3.438722 6.538934 5.693653 5.918870 6.091112 2.129518 3.686837 2.898400 3.785759 4.302204 3.077006 2.662219 0.000000 7.909143 5.905303 5.751395 4.865365 7.171027 7.285748 3.810786 2.957369 5.189096 2.176621 1.109737 2.177819 3.565583 4.275479 4.309511 6.353913 5.449640 5.550526 4.604403 7.930297 7.066323 7.676381 7.803665 3.457838 4.551211 2.730765 3.863024 5.864293 2.420785 3.079314 1.768614 0.000000 7.925228 6.517110 5.889250 5.789793 7.526817 7.242859 5.227411 4.776777 4.816100 3.541824 2.182913 1.110100 2.175891 3.586093 2.832270 7.216469 5.739386 6.656963 5.177295 8.491397 7.267456 7.287458 7.957167 4.633614 6.178376 4.931241 5.672642 5.296959 3.880832 3.790945 2.538296 2.439772 0.000000 8.134185 6.608829 6.355903 5.567561 7.479292 7.749801 5.154823 4.321946 5.270212 2.816299 2.172047 1.110461 2.169141 4.337116 3.560831 7.387964 6.423231 6.208713 4.820061 8.357319 7.028278 7.928776 8.544267 4.925102 6.159848 4.630630 4.947132 5.526137 2.739112 2.948425 3.085638 2.515936 1.773827 0.000000 7.172397 6.341171 5.766502 5.712416 6.856792 6.856681 5.827412 5.541125 4.343957 4.138404 3.548554 2.165201 1.109498 3.509650 2.165177 7.307371 6.077108 6.471677 4.753847 7.867124 6.285378 6.755313 7.814345 5.468564 6.925759 6.145704 6.173695 4.262839 4.471506 3.667378 3.915524 4.335230 2.544564 2.373456 0.000000 5.864340 4.798387 4.533359 4.033044 5.312730 5.715369 4.329928 4.135880 3.267663 2.891024 2.852344 2.195288 1.107693 2.817522 2.182317 5.785876 4.978598 4.724788 3.027323 6.261275 4.722243 5.851074 6.662349 4.181654 5.438666 4.938003 4.663557 3.174805 3.429422 2.129568 3.156142 3.882802 3.097546 2.576627 1.772118 0.000000 5.023455 3.851759 2.750295 3.897065 4.954805 4.012133 3.606013 4.305972 2.114733 3.970153 3.119484 3.399311 3.179032 1.101585 2.243360 4.412345 2.400615 5.002129 3.676938 5.940179 5.108016 4.100229 4.584399 2.645918 4.382368 4.681104 5.295401 3.095004 4.991946 3.939074 2.169278 3.863050 3.477928 4.494854 4.133991 3.544794 0.000000 6.443463 5.775404 4.673845 5.636086 6.505222 5.656719 5.561558 5.791780 3.381304 4.807499 3.719077 2.859772 2.184340 2.162908 1.108816 6.572265 4.672897 6.656984 4.979486 7.588494 6.300405 5.372576 6.459517 4.788619 6.522283 6.225825 6.704854 3.740928 5.537432 4.584599 3.378462 4.439657 2.587590 3.780517 2.520245 3.089834 2.466316 0.000000 5.412842 5.194790 4.217532 5.165145 5.528324 4.964211 5.580589 5.940030 2.717821 4.971825 4.385774 3.557141 2.168784 2.149455 1.108225 6.163346 4.632705 6.080313 4.335450 6.624000 5.125226 4.624167 5.952766 5.039690 6.593375 6.645040 6.659817 2.537119 5.724052 4.362762 4.132175 5.352102 3.781353 4.307388 2.382680 2.516126 3.082217 1.779230 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8479156 0.3945823 0.3006648</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= 194 194 194 194 194 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 9591 NPrTT= 47358 LenC2= 9029 LenP2D= 29917.</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= 198 RedAO= T EigKep= 1.64D-03 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 195 195 195 195 195 MxSgAt= 39 MxSgA2= 39.</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">-621.851177409025</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.956513149547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105335740523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.200869660597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.244356511049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.201796931385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000927270789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.204960326538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003163395152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.205199166624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000238840086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.205233166211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033999588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.205235878783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002712571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.205486255928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000250377145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.205486822765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000566838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.205486778946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000043819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.205486851601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.205486856715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.205486857003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.205486857052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.205486857068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-622.205486857</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.198030162700e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.601695977417e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.281943168013e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=198153367.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138616 IEndB=      138616 NGot=   939524096 MDV=   745310930</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   745310930 LenY=   745271285</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=  19701 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">-9.19767620e-01 -3.65002990e-01 3.24144386e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 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">0.025004825 0.011623324 -0.013993507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003170048 -0.014573474 -0.007312080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010703732 0.013688939 0.002733446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002110833 0.001275825 0.005879290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000786569 -0.011380734 -0.011245665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006977190 0.007569425 0.018411964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000923182 -0.004687812 -0.003509687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000350417 0.000497105 -0.000276044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007145782 -0.012315154 0.004658674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001356358 -0.003674564 0.004853778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004174318 -0.000638651 -0.001885963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001224779 -0.000152240 -0.000654807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008382440 0.003336841 -0.000726702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005738479 0.004207796 0.001868840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002314757 0.004962327 0.001480956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002589719 -0.003810026 0.005484387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003338708 0.000599128 0.004754142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002977702 -0.006121241 -0.004176019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004525193 0.006384950 -0.003554078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005083339 -0.005304126 -0.002344593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007839262 -0.000845793 -0.008828868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001790126 0.006362391 -0.001307684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003771620 -0.000456764 0.010844546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000993907 0.007876836 0.004070084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003654217 -0.005342306 0.004776959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004748708 -0.003823052 0.005656463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001453080 -0.006698216 -0.004910365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003867107 0.002757450 -0.008410639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006119952 -0.002637338 -0.004292970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005247711 0.005577473 -0.005805525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009240606 0.001675444 0.004149761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005771158 -0.003552027 0.004554927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003618382 0.005688584 0.004968963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006159614 -0.001993894 -0.004894434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003911138 0.004895758 -0.004798660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005102738 -0.004920619 -0.003707411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000484183 -0.003558505 0.008932004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006385977 0.003717426 0.003801279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002805011 0.003789512 -0.005244760</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.025004825</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006238291</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">-622.216151690949</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.216175910972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024220023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.216175604428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000306545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.216176218029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000613601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.216176252257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.216176260579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.216176261257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.216176261319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.216176261255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000064</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">-622.216176261</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.187920144416e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.572416506594e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.267957348482e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=198153367.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138616 IEndB=      138616 NGot=   939524096 MDV=   745310930</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   745310930 LenY=   745271285</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=  19701 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="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                     <array dataType="xsd:string" dictRef="x:label" size="198">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="198">-18.745761 -9.931684 -9.929889 -9.906930 -9.905412 -9.896317 -9.894192 -9.893708 -9.890608 -9.889388 -9.887994 -9.887597 -9.887442 -9.883616 -9.883226 -0.917817 -0.746370 -0.724066 -0.719523 -0.679304 -0.674165 -0.643949 -0.612390 -0.587464 -0.554184 -0.530732 -0.518926 -0.500933 -0.492147 -0.478319 -0.439320 -0.427035 -0.411444 -0.405129 -0.399399 -0.385253 -0.377046 -0.372245 -0.366250 -0.361653 -0.350612 -0.335496 -0.331434 -0.324729 -0.320540 -0.314470 -0.299702 -0.297631 -0.289182 -0.282627 -0.278638 -0.272905 -0.263252 -0.261219 -0.260676 -0.249389 -0.209430 -0.185558 -0.019047 0.060433 0.073113 0.082288 0.089337 0.092432 0.097572 0.105872 0.108243 0.117777 0.121685 0.124776 0.133363 0.137031 0.142720 0.147164 0.150120 0.156841 0.160578 0.162335 0.169058 0.175941 0.178803 0.184906 0.190707 0.194665 0.201007 0.209092 0.212467 0.218746 0.219847 0.223198 0.230166 0.232042 0.241465 0.249240 0.253955 0.261421 0.271089 0.280160 0.286654 0.293565 0.303499 0.307012 0.315748 0.319927 0.327563 0.335105 0.338763 0.347147 0.353970 0.357267 0.365608 0.370290 0.380804 0.396732 0.406612 0.418134 0.426394 0.429031 0.434606 0.440928 0.446621 0.454846 0.464897 0.468082 0.483396 0.488638 0.499824 0.511194 0.524801 0.534010 0.543470 0.565992 0.589603 0.603780 0.616776 0.636433 0.647087 0.676001 0.705013 0.718118 0.747236 0.779239 0.834773 0.872452 0.891271 0.893022 0.907547 0.917820 0.943501 0.962106 0.964699 0.968441 0.988204 1.007990 1.019335 1.028285 1.043691 1.060756 1.072297 1.086023 1.107284 1.114422 1.130490 1.141410 1.143429 1.147517 1.155870 1.171520 1.202533 1.214188 1.236372 1.257490 1.270724 1.296611 1.329200 1.344387 1.354679 1.412203 1.419587 1.432925 1.490397 1.560578 1.777446 22.420446 22.499387 22.512347 22.565010 22.575847 22.606529 22.624742 22.664691 22.670328 22.677170 22.685957 22.689431 22.700827 22.757569 41.544415</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="198">29.118306 15.958601 15.958796 15.957365 15.957933 15.955968 15.957940 15.955643 15.958801 15.957387 15.958728 15.958930 15.957771 15.958495 15.957974 2.376890 1.431789 1.373044 1.396105 1.442775 1.480673 1.511187 1.497465 1.482882 1.353099 1.445296 1.411694 1.242245 1.287034 1.190681 1.011790 1.085299 0.962422 0.963521 1.083717 1.255949 1.065448 1.164950 1.089756 1.194779 1.334843 1.158487 1.262037 1.162315 1.197549 1.232505 1.183176 1.173753 1.216967 1.326726 1.239124 1.373097 1.269861 1.253120 1.268267 1.962891 1.349399 2.102758 1.413559 1.692083 1.055614 1.187468 1.063039 1.145455 1.236786 1.136847 1.134084 1.123699 1.095654 1.287476 1.222623 1.073409 1.256289 1.193433 1.164655 1.208248 1.229955 1.289317 1.175082 1.303460 1.346707 1.321384 1.205267 1.260536 1.365431 1.484371 1.328345 1.374772 1.279520 1.301467 1.402452 1.331049 1.372220 1.330831 1.411386 1.389942 1.398977 1.386504 1.315359 1.260775 1.455491 1.417288 1.758933 1.517031 1.448072 1.541277 1.702830 1.570560 1.706825 1.834567 1.560564 1.908761 1.876786 2.152739 1.761586 2.335306 2.181273 2.043582 2.424999 1.902227 1.975957 2.177331 2.077202 2.096954 2.493764 1.701842 2.151358 2.261035 2.266098 1.999291 1.614446 2.004360 1.872048 1.604961 2.018669 1.744397 1.872453 1.553448 2.549439 2.240872 2.109245 1.906771 2.691224 2.926882 2.937056 2.770330 2.829487 2.925883 3.033909 2.993372 2.917197 2.870458 3.024557 3.034473 3.002391 2.966974 3.000818 3.020908 2.889392 2.762422 2.692526 2.730640 2.688690 2.660004 2.725816 2.708399 2.761986 2.728457 2.803102 2.781512 2.679164 2.741750 2.796640 2.717473 2.757615 2.784893 2.751555 2.864288 2.901943 2.796663 2.896434 3.034656 5.020295 57.407701 57.411556 57.418869 57.407180 57.410176 57.405143 57.406281 57.393659 57.376268 57.390434 57.382884 57.375924 57.375866 57.396984 105.846349</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.187920144416D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3542.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-29T19:24:18.000+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="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.209803 -0.113003 -0.290951 -0.432106 -0.377894 -0.370970 -0.407989 -0.400959 -0.193709 -0.396078 -0.381559 -0.397076 -0.382141 -0.193622 -0.506471 0.233341 0.241623 0.201744 0.218196 0.218897 0.194570 0.224568 0.200787 0.212798 0.202235 0.195070 0.193826 0.262404 0.198941 0.203807 0.213243 0.203053 0.193217 0.188006 0.199753 0.212876 0.224237 0.199601 0.217539</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="53">-9.89632 -9.89419 -9.89371 -9.89061 -9.88939 -9.88799 -9.88760 -9.88744 -9.88362 -9.88323 -0.91782 -0.74637 -0.72407 -0.71952 -0.67930 -0.67416 -0.64395 -0.61239 -0.58746 -0.55418 -0.53073 -0.51893 -0.50093 -0.49215 -0.47832 -0.43932 -0.42703 -0.41144 -0.40513 -0.39940 -0.38525 -0.37705 -0.37224 -0.36625 -0.36165 -0.35061 -0.33550 -0.33143 -0.32473 -0.32054 -0.31447 -0.29970 -0.29763 -0.28918 -0.28263 -0.27864 -0.27290 -0.26325 -0.26122 -0.26068 -0.24939 -0.20943 -0.18556</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="140">-0.01905 0.06043 0.07311 0.08229 0.08934 0.09243 0.09757 0.10587 0.10824 0.11778 0.12168 0.12478 0.13336 0.13703 0.14272 0.14716 0.15012 0.15684 0.16058 0.16233 0.16906 0.17594 0.17880 0.18491 0.19071 0.19466 0.20101 0.20909 0.21247 0.21875 0.21985 0.22320 0.23017 0.23204 0.24146 0.24924 0.25396 0.26142 0.27109 0.28016 0.28665 0.29356 0.30350 0.30701 0.31575 0.31993 0.32756 0.33510 0.33876 0.34715 0.35397 0.35727 0.36561 0.37029 0.38080 0.39673 0.40661 0.41813 0.42639 0.42903 0.43461 0.44093 0.44662 0.45485 0.46490 0.46808 0.48340 0.48864 0.49982 0.51119 0.52480 0.53401 0.54347 0.56599 0.58960 0.60378 0.61678 0.63643 0.64709 0.67600 0.70501 0.71812 0.74724 0.77924 0.83477 0.87245 0.89127 0.89302 0.90755 0.91782 0.94350 0.96211 0.96470 0.96844 0.98820 1.00799 1.01933 1.02828 1.04369 1.06076 1.07230 1.08602 1.10728 1.11442 1.13049 1.14141 1.14343 1.14752 1.15587 1.17152 1.20253 1.21419 1.23637 1.25749 1.27072 1.29661 1.32920 1.34439 1.35468 1.41220 1.41959 1.43292 1.49040 1.56058 1.77745 22.42045 22.49939 22.51235 22.56501 22.57585 22.60653 22.62474 22.66469 22.67033 22.67717 22.68596 22.68943 22.70083 22.75757 41.54442</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  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">14  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">15  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">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  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="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="198">1   O  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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="198">1.13242 0.85935 0.94971 0.89843 1.23037 1.10555 1.06170 0.41593 0.31028 0.27413 1.17437 0.81405 0.72490 0.57988 0.87229 0.86703 0.86648 0.05273 0.08867 0.06229 1.17433 0.81404 0.72674 0.60390 0.87145 0.85021 0.90366 0.06700 0.06155 0.20142 1.17429 0.81417 0.72172 0.65471 0.86733 0.90994 0.88285 0.09153 0.15622 0.16240 1.17444 0.81415 0.74342 0.62741 0.87458 0.78828 0.91277 0.16905 0.12355 0.13025 1.17446 0.81411 0.74450 0.63440 0.86717 0.94182 0.76279 0.12224 0.20042 0.09312 1.17430 0.81422 0.72246 0.63474 0.86436 0.91092 0.87772 0.07986 0.15106 0.15979 1.17432 0.81422 0.72274 0.64310 0.86327 0.88077 0.90197 0.08190 0.15588 0.15317 1.17445 0.81402 0.75422 0.48813 0.89174 0.80567 0.88802 0.02257 0.19438 0.16083 1.17430 0.81425 0.72334 0.62613 0.89605 0.87415 0.88233 0.15214 0.08078 0.16142 1.17430 0.81423 0.72351 0.62752 0.91004 0.86356 0.87961 0.14625 0.07396 0.15998 1.17432 0.81424 0.72397 0.63358 0.87956 0.87291 0.89322 0.16687 0.08840 0.13787 1.17434 0.81424 0.72539 0.62951 0.87480 0.88891 0.87563 0.09574 0.12882 0.16659 1.17447 0.81405 0.75441 0.49892 0.88945 0.79564 0.88879 0.07388 0.17246 0.10418 1.17429 0.81421 0.72448 0.66430 0.88470 0.88241 0.89621 0.14684 0.16634 0.13766 0.51719 0.26055 0.51564 0.25435 0.51366 0.28736 0.51489 0.26633 0.51718 0.27164 0.51674 0.28226 0.51529 0.25965 0.51629 0.29013 0.51694 0.28245 0.51437 0.28946 0.51397 0.29455 0.51395 0.29591 0.51453 0.22852 0.51480 0.28933 0.51698 0.28861 0.51831 0.28156 0.51498 0.28570 0.51372 0.29748 0.51370 0.30082 0.51481 0.28795 0.51482 0.28187 0.51780 0.27465 0.51279 0.29312 0.51280 0.27744</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="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.237881 -0.102694 -0.274304 -0.435158 -0.357892 -0.355026 -0.389431 -0.391335 -0.194014 -0.384896 -0.372960 -0.384939 -0.373976 -0.166246 -0.491444 0.222258 0.230016 0.198978 0.218785 0.211183 0.200998 0.225065 0.193577 0.200617 0.196173 0.191476 0.190139 0.256953 0.195871 0.194416 0.200129 0.199322 0.188795 0.185487 0.197240 0.203308 0.207547 0.194096 0.209767</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-8.67853897e-01 -4.25589819e-01 3.77415462e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.2059 -1.0817 0.9593</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6375</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.2034 -92.9227 -92.1425</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.7937 4.4296 1.0158</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.7806 3.5002 4.2804 -5.7937 4.4296 1.0158</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-41.2711 4.5891 3.0715 7.1869 -15.5595 21.4828 8.8755 1.6441 -1.9834 6.7327</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3551.2242 -1520.5712 -406.6484 -79.6836 82.4697 -15.3654 0.2905 -7.6896 6.6379 -779.3170 -606.8649 -319.1707 33.5548 -0.3550 -9.8438</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">-622.2161763</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.04E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.699E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-5.7846657,2.6023194,3.1823463,-4.3074588,3.2933086,0.7552165</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H24O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.8678539 -0.4255898 0.3774155</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.76038755"
                        y3="0.62561711"
                        z3="-0.6068571">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000003600 0.000007448 0.000000765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000033353 0.000013199 -0.000024795</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000063317 0.000029344 0.000014873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000016623 0.000009742 0.000007361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000025518 0.000011924 0.000040928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000089258 -0.000019269 0.000035712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000009705 0.000014852 -0.000017073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000021733 0.000002163 -0.000011056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000005568 0.000020572 -0.000002895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000015636 -0.000000762 -0.000025990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000018620 -0.000000336 -0.000000524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000014 0.000002414 -0.000012411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000018370 -0.000005565 0.000012789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000002687 -0.000016439 0.000030735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000028953 -0.000014607 -0.000019246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002142 -0.000003446 0.000002905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000009270 -0.000000501 0.000000601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000010239 0.000005803 0.000001446</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000009249 -0.000005113 -0.000009490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003825 0.000010901 0.000001114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000016856 0.000007325 0.000006579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004288 0.000005695 0.000031338</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000380 0.000018650 0.000023734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006726 -0.000015070 -0.000002493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001302 -0.000013692 -0.000008983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003341 -0.000002426 -0.000018951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000013020 -0.000000171 -0.000017629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000007716 0.000008112 0.000015050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000008658 -0.000016360 -0.000010926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000609 -0.000006453 -0.000012685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000008949 -0.000015623 0.000008057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000013 -0.000011967 -0.000020141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000004396 -0.000012645 -0.000016541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000002518 -0.000009880 -0.000011437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000007693 -0.000007363 -0.000008198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000002801 0.000005205 -0.000000127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000005456 0.000000803 -0.000003847</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000006946 -0.000007790 0.000000926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000007720 0.000011324 0.000020527</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="2.01445593"
                        y3="-0.94724656"
                        z3="0.06895957"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.78217255"
                        y3="0.4421428"
                        z3="0.78125757"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.74507345"
                        y3="-1.65406875"
                        z3="-0.45046818"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.02364555"
                        y3="-0.58658647"
                        z3="-1.05025939"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.21083536"
                        y3="1.03477593"
                        z3="0.70875503"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.20279296"
                        y3="-2.12972989"
                        z3="0.67680445"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.58096097"
                        y3="-2.63700579"
                        z3="0.17405971"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.75990088"
                        y3="1.31859487"
                        z3="0.08636802"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.47578511"
                        y3="-1.5411364"
                        z3="-0.46539625"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.99034678"
                        y3="-0.4797387"
                        z3="0.53970351"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.55104377"
                        y3="0.80788381"
                        z3="-0.12249174"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.5433017"
                        y3="1.67753569"
                        z3="-0.92091986"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.44183404"
                        y3="1.66881582"
                        z3="0.61723393"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.50112381"
                        y3="2.49538591"
                        z3="-0.0913799"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.51949469"
                        y3="-1.60599273"
                        z3="0.80632303"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.47830489"
                        y3="0.29050199"
                        z3="1.83404373"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.03681508"
                        y3="-2.52646647"
                        z3="-1.07215258"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.21026589"
                        y3="-0.95433421"
                        z3="-1.12050512"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.75494565"
                        y3="-1.39402148"
                        z3="-1.24058497"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.50348738"
                        y3="-0.34409543"
                        z3="-1.99925518"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.23320729"
                        y3="2.13736398"
                        z3="0.74171264"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.84787676"
                        y3="0.62870684"
                        z3="1.52285864"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.35841359"
                        y3="-1.30097894"
                        z3="1.39451266"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.29600109"
                        y3="-2.94001382"
                        z3="1.24754692"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.12664837"
                        y3="-3.09733709"
                        z3="1.02384217"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.41680683"
                        y3="-3.44746591"
                        z3="-0.5662215"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.03021639"
                        y3="1.67953757"
                        z3="-0.91936514"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.34636939"
                        y3="-2.02282149"
                        z3="-0.95562076"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.91002335"
                        y3="-1.04336431"
                        z3="-1.27595341"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.17883065"
                        y3="-0.2072743"
                        z3="1.23723349"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.78892769"
                        y3="-0.9351591"
                        z3="1.16129556"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.0204457"
                        y3="1.44112952"
                        z3="0.6591623"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.37044461"
                        y3="0.51357517"
                        z3="-0.8117578"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.127018"
                        y3="2.40768446"
                        z3="-1.51853429"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.99448475"
                        y3="1.05116402"
                        z3="-1.65129191"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.68368511"
                        y3="1.31413316"
                        z3="1.63172734"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.04852273"
                        y3="3.11653239"
                        z3="0.64618655"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.99997648"
                        y3="3.19555679"
                        z3="-0.78907174"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.14919999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H24O/c1-2-4-6-8-10-14-12-15-11-13(14)9-7-5-3-1/h7,9,13-14H,1-6,8,10-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,13,10,15,8,14,7,9,4,6,5,3,2,1/CRV:7.3,9.3/rA:39OCCCCCCCC3CCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s1s3;s4;s7;s3;s8;s10;s11;s12;s9;s13s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000103490</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jul-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">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H24O)]</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">#pfreq=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="O"
                        id="a1"
                        x3="3.76039"
                        y3="0.62562"
                        z3="-0.60686"/>
                  <atom elementType="C"
                        id="a2"
                        x3="2.01446"
                        y3="-0.94725"
                        z3="0.06896"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.78217"
                        y3="0.44214"
                        z3="0.78126"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.74507"
                        y3="-1.65407"
                        z3="-0.45047"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.02365"
                        y3="-0.58659"
                        z3="-1.05026"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.21083"
                        y3="1.03478"
                        z3="0.70876"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.20279"
                        y3="-2.12973"
                        z3="0.6768"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.58096"
                        y3="-2.63701"
                        z3="0.17406"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.7599"
                        y3="1.3186"
                        z3="0.08637"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.47579"
                        y3="-1.54114"
                        z3="-0.4654"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.99035"
                        y3="-0.47974"
                        z3="0.5397"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.55104"
                        y3="0.80788"
                        z3="-0.12249"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.5433"
                        y3="1.67754"
                        z3="-0.92092"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.44183"
                        y3="1.66882"
                        z3="0.61723"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.50112"
                        y3="2.49539"
                        z3="-0.09138"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.5195"
                        y3="-1.60599"
                        z3="0.80632"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.47831"
                        y3="0.2905"
                        z3="1.83404"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.03682"
                        y3="-2.52647"
                        z3="-1.07215"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.21027"
                        y3="-0.95433"
                        z3="-1.12051"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.75495"
                        y3="-1.39402"
                        z3="-1.24059"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.50349"
                        y3="-0.3441"
                        z3="-1.99926"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.23321"
                        y3="2.13736"
                        z3="0.74171"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.84788"
                        y3="0.62871"
                        z3="1.52286"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.35841"
                        y3="-1.30098"
                        z3="1.39451"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.2960"
                        y3="-2.94001"
                        z3="1.24755"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.12665"
                        y3="-3.09734"
                        z3="1.02384"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.41681"
                        y3="-3.44747"
                        z3="-0.56622"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.03022"
                        y3="1.67954"
                        z3="-0.91937"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.34637"
                        y3="-2.02282"
                        z3="-0.95562"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.91002"
                        y3="-1.04336"
                        z3="-1.27595"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.17883"
                        y3="-0.20727"
                        z3="1.23723"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.78893"
                        y3="-0.93516"
                        z3="1.1613"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.02045"
                        y3="1.44113"
                        z3="0.65916"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.37045"
                        y3="0.51358"
                        z3="-0.81176"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.12702"
                        y3="2.40768"
                        z3="-1.51853"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.99449"
                        y3="1.05116"
                        z3="-1.65129"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.68369"
                        y3="1.31413"
                        z3="1.63173"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.04852"
                        y3="3.11653"
                        z3="0.64619"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.99998"
                        y3="3.19556"
                        z3="-0.78907"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
               </bondArray>
               <formula concise="C 14 H 24 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.14919999999995</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/C14H24O/c1-2-4-6-8-10-14-12-15-11-13(14)9-7-5-3-1/h7,9,13-14H,1-6,8,10-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,13,10,15,8,14,7,9,4,6,5,3,2,1/CRV:7.3,9.3/rA:39OCCCCCCCC3CCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s1s3;s4;s7;s3;s8;s10;s11;s12;s9;s13s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30822.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=000103490-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">000103490</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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="39">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="39">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000121 0.000031 0.046764 0.010115</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">-3.265062e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1063.4509278379</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">456</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">58</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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="O"
                                 id="a1"
                                 x3="3.760388"
                                 y3="0.625617"
                                 z3="-0.606857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.014456"
                                 y3="-0.947247"
                                 z3="0.06896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.782173"
                                 y3="0.442143"
                                 z3="0.781258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.745073"
                                 y3="-1.654069"
                                 z3="-0.450468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.023646"
                                 y3="-0.586586"
                                 z3="-1.050259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.210835"
                                 y3="1.034776"
                                 z3="0.708755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.202793"
                                 y3="-2.12973"
                                 z3="0.676804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.580961"
                                 y3="-2.637006"
                                 z3="0.17406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.759901"
                                 y3="1.318595"
                                 z3="0.086368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.475785"
                                 y3="-1.541136"
                                 z3="-0.465396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.990347"
                                 y3="-0.479739"
                                 z3="0.539704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.551044"
                                 y3="0.807884"
                                 z3="-0.122492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.543302"
                                 y3="1.677536"
                                 z3="-0.92092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.441834"
                                 y3="1.668816"
                                 z3="0.617234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.501124"
                                 y3="2.495386"
                                 z3="-0.09138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.519495"
                                 y3="-1.605993"
                                 z3="0.806323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.478305"
                                 y3="0.290502"
                                 z3="1.834044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.036815"
                                 y3="-2.526466"
                                 z3="-1.072153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.210266"
                                 y3="-0.954334"
                                 z3="-1.120505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.754946"
                                 y3="-1.394021"
                                 z3="-1.240585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.503487"
                                 y3="-0.344095"
                                 z3="-1.999255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.233207"
                                 y3="2.137364"
                                 z3="0.741713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.847877"
                                 y3="0.628707"
                                 z3="1.522859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.358414"
                                 y3="-1.300979"
                                 z3="1.394513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.296001"
                                 y3="-2.940014"
                                 z3="1.247547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.126648"
                                 y3="-3.097337"
                                 z3="1.023842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.416807"
                                 y3="-3.447466"
                                 z3="-0.566221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.030216"
                                 y3="1.679538"
                                 z3="-0.919365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.346369"
                                 y3="-2.022821"
                                 z3="-0.955621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.910023"
                                 y3="-1.043364"
                                 z3="-1.275953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.178831"
                                 y3="-0.207274"
                                 z3="1.237233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.788928"
                                 y3="-0.935159"
                                 z3="1.161296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.020446"
                                 y3="1.44113"
                                 z3="0.659162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.370445"
                                 y3="0.513575"
                                 z3="-0.811758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.127018"
                                 y3="2.407684"
                                 z3="-1.518534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.994485"
                                 y3="1.051164"
                                 z3="-1.651292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.683685"
                                 y3="1.314133"
                                 z3="1.631727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.048523"
                                 y3="3.116532"
                                 z3="0.646187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.999976"
                                 y3="3.195557"
                                 z3="-0.789072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 24 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.14919999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H24O/c1-2-4-6-8-10-14-12-15-11-13(14)9-7-5-3-1/h7,9,13-14H,1-6,8,10-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,13,10,15,8,14,7,9,4,6,5,3,2,1/CRV:7.3,9.3/rA:39OCCCCCCCC3CCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s1s3;s4;s7;s3;s8;s10;s11;s12;s9;s13s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 2.445181 0.000000 2.423605 1.578521 0.000000 3.783325 1.542963 2.643261 0.000000 1.486213 1.549578 2.440081 2.586728 0.000000 1.483325 2.401890 1.548401 3.828011 2.399580 0.000000 4.994650 2.585330 3.250466 1.547723 3.971643 4.654887 0.000000 6.307499 3.974085 4.600056 2.601276 5.187059 6.060461 1.552233 0.000000 3.156533 2.590029 1.515282 3.020785 3.169570 2.544601 3.628545 4.597184 0.000000 6.603384 4.560757 4.859809 3.222872 5.612216 6.352291 2.611045 1.552593 4.353409 0.000000 6.936053 5.048586 4.866740 4.038917 6.221536 6.385687 3.242179 2.602665 4.183764 1.549698 0.000000 7.329725 5.838829 5.421599 4.962399 6.784677 6.816558 4.525399 3.979502 4.346113 2.606081 1.552694 0.000000 6.398568 5.351869 4.809713 4.704713 6.011147 6.014904 4.746154 4.554158 3.471976 3.251447 2.643314 1.552200 0.000000 4.499481 3.630117 2.545160 3.686502 4.458354 3.708419 3.806526 4.475949 1.359647 3.951308 3.334249 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2.537118 5.724052 4.362762 4.132175 5.352103 3.781354 4.307389 2.382680 2.516127 3.082217 1.779231 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H24O</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="O"
                                 id="a1"
                                 x3="3.808612"
                                 y3="-0.617715"
                                 z3="0.582849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.047681"
                                 y3="0.948601"
                                 z3="-0.068829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.828257"
                                 y3="-0.432037"
                                 z3="-0.801917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.771874"
                                 y3="1.635514"
                                 z3="0.461459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.060629"
                                 y3="0.580669"
                                 z3="1.044614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.26247"
                                 y3="-1.012188"
                                 z3="-0.738656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.18084"
                                 y3="2.119127"
                                 z3="-0.658318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.563551"
                                 y3="2.60575"
                                 z3="-0.147693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.814546"
                                 y3="-1.328459"
                                 z3="-0.120083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.44777"
                                 y3="1.491983"
                                 z3="0.475382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.952659"
                                 y3="0.44103"
                                 z3="-0.545475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.500949"
                                 y3="-0.86165"
                                 z3="0.097378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.484764"
                                 y3="-1.733676"
                                 z3="0.882402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.384023"
                                 y3="-1.681971"
                                 z3="-0.655902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.435216"
                                 y3="-2.529075"
                                 z3="0.040415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.54622"
                                 y3="1.62311"
                                 z3="-0.796298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.522594"
                                 y3="-0.267437"
                                 z3="-1.852235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.055598"
                                 y3="2.501166"
                                 z3="1.096147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.243931"
                                 y3="0.920755"
                                 z3="1.120999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.784349"
                                 y3="1.392012"
                                 z3="1.246918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.54312"
                                 y3="0.319021"
                                 z3="1.989963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.295229"
                                 y3="-2.113894"
                                 z3="-0.788218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.895362"
                                 y3="-0.587915"
                                 z3="-1.546691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.328895"
                                 y3="1.299844"
                                 z3="-1.388391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="0.310085"
                                 y3="2.942583"
                                 z3="-1.216903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.11386"
                                 y3="3.073653"
                                 z3="-0.990329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.406782"
                                 y3="3.406486"
                                 z3="0.604672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.088613"
                                 y3="-1.701936"
                                 z3="0.880043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.322682"
                                 y3="1.957996"
                                 z3="0.972993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.877048"
                                 y3="0.987424"
                                 z3="1.278229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.138859"
                                 y3="0.186767"
                                 z3="-1.247204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.755723"
                                 y3="0.898201"
                                 z3="-1.159966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.964638"
                                 y3="-1.487457"
                                 z3="-0.693621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.322842"
                                 y3="-0.585496"
                                 z3="0.791175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a35"
                                 x3="-3.061353"
                                 y3="-2.478214"
                                 z3="1.46908">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
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                                 id="a36"
                                 x3="-1.941617"
                                 y3="-1.113221"
                                 z3="1.622004">
                              <property dictRef="g:atomicType">
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                           </atom>
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                                 id="a37"
                                 x3="-0.629572"
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                           </atom>
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                                 id="a38"
                                 x3="-1.976997"
                                 y3="-3.144183"
                                 z3="-0.706303">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
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                                 id="a39"
                                 x3="-0.927237"
                                 y3="-3.23491"
                                 z3="0.727376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 24 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.14919999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H24O/c1-2-4-6-8-10-14-12-15-11-13(14)9-7-5-3-1/h7,9,13-14H,1-6,8,10-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,13,10,15,8,14,7,9,4,6,5,3,2,1/CRV:7.3,9.3/rA:39OCCCCCCCC3CCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s1s3;s4;s7;s3;s8;s10;s11;s12;s9;s13s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8479156 0.3945823 0.3006647</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= 9591 NPrTT= 47358 LenC2= 9029 LenP2D= 29917.</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= 198 RedAO= T EigKep= 1.64D-03 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 195 195 195 195 195 MxSgAt= 39 MxSgA2= 39.</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">-621.893012614769</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.988190308216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095177693447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.210972134243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.222781826027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.211170495151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000198360908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.215330297503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004159802352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.215939444987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000609147484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.215968451305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029006318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.215972381193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003929888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.216172755136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000200373943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.216173317578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000562442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.216173305402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000012175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.216173345762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.216173348558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.216173348778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.216173348777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.216173348810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-622.216173349</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.187920508207e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.572416467290e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.267957315282e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=198153703.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138952 IEndB=      138952 NGot=   939524096 MDV=   745310594</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   745310594 LenY=   745270949</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=  19701 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=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 939523504 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=198025980.</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= 19701 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 8.12D-15 1.00D-09 XBig12= 1.89D+02 7.29D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 8.12D-15 1.00D-09 XBig12= 4.03D+01 2.34D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 8.12D-15 1.00D-09 XBig12= 7.71D-02 2.03D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 8.12D-15 1.00D-09 XBig12= 1.39D-05 2.36D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 4 Test12= 8.12D-15 1.00D-09 XBig12= 8.27D-10 2.10D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 8.12D-15 1.00D-09 XBig12= 3.55D-14 1.82D-08.</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 519 with 120 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 148.79 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">176.108 6.518 147.240 1.145 1.750 123.011</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">267.696 15.382 227.117 13.156 4.703 224.147</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">PT2852.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-29T19:36:38.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-18.74576 -9.93168 -9.92989 -9.90693 -9.90541 -9.89631 -9.89419 -9.89370 -9.89061 -9.88939 -9.88799 -9.88760 -9.88744 -9.88362 -9.88322 -0.91782 -0.74637 -0.72407 -0.71952 -0.67930 -0.67416 -0.64395 -0.61239 -0.58746 -0.55419 -0.53073 -0.51893 -0.50093 -0.49215 -0.47832 -0.43932 -0.42704 -0.41144 -0.40513 -0.39940 -0.38525 -0.37704 -0.37224 -0.36625 -0.36165 -0.35061 -0.33550 -0.33143 -0.32473 -0.32054 -0.31447 -0.29970 -0.29763 -0.28918 -0.28263 -0.27864 -0.27290 -0.26325 -0.26122 -0.26068 -0.24939 -0.20943 -0.18556</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="140">-0.01905 0.06043 0.07311 0.08229 0.08934 0.09243 0.09757 0.10588 0.10825 0.11778 0.12169 0.12478 0.13336 0.13703 0.14272 0.14716 0.15012 0.15684 0.16058 0.16233 0.16906 0.17594 0.17880 0.18491 0.19071 0.19466 0.20101 0.20909 0.21247 0.21875 0.21985 0.22320 0.23017 0.23204 0.24147 0.24924 0.25396 0.26142 0.27109 0.28016 0.28666 0.29357 0.30350 0.30702 0.31575 0.31992 0.32757 0.33511 0.33877 0.34715 0.35397 0.35726 0.36561 0.37029 0.38080 0.39673 0.40661 0.41814 0.42640 0.42904 0.43461 0.44093 0.44662 0.45485 0.46490 0.46808 0.48340 0.48864 0.49982 0.51120 0.52480 0.53402 0.54347 0.56600 0.58960 0.60378 0.61678 0.63644 0.64708 0.67600 0.70501 0.71811 0.74724 0.77924 0.83477 0.87245 0.89127 0.89303 0.90755 0.91782 0.94350 0.96210 0.96470 0.96844 0.98820 1.00799 1.01934 1.02828 1.04369 1.06076 1.07230 1.08602 1.10729 1.11442 1.13049 1.14141 1.14343 1.14752 1.15587 1.17152 1.20253 1.21419 1.23637 1.25749 1.27072 1.29661 1.32920 1.34439 1.35468 1.41220 1.41959 1.43292 1.49040 1.56058 1.77745 22.42045 22.49939 22.51235 22.56501 22.57585 22.60653 22.62474 22.66469 22.67033 22.67717 22.68596 22.68943 22.70083 22.75757 41.54441</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">-0.237867 -0.102704 -0.274304 -0.435182 -0.357946 -0.354999 -0.389440 -0.391311 -0.194005 -0.384848 -0.372995 -0.384906 -0.373827 -0.166275 -0.491560 0.222258 0.230011 0.198989 0.218778 0.211204 0.201006 0.225062 0.193571 0.200620 0.196177 0.191466 0.190131 0.256965 0.195867 0.194399 0.200135 0.199323 0.188783 0.185468 0.197225 0.203263 0.207576 0.194115 0.209777</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.237867 0.119554 -0.044293 -0.017415 0.054264 0.063634 0.007357 -0.009714 0.062960 0.005418 0.026463 -0.010655 0.026661 0.041301 -0.087668</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-8.71938381e-01 4.23008737e-01 -3.70739698e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.76107764e+02 6.51811677e+00 1.47239682e+02 1.14543086e+00 1.75009628e+00 1.23010630e+02</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">-18.1952 -7.2382 -2.1240 0.0003 0.0006 0.0007 51.8100 55.5263 82.2833</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="111">51.2303 55.3262 82.1634 92.9047 109.5674 141.7991 182.1855 202.5833 228.4244 234.2319 248.7225 272.2007 285.3700 304.1963 346.8162 367.6842 406.3895 426.6675 449.2882 500.0643 546.2436 632.7939 687.9919 700.6519 747.4627 770.5733 793.3160 818.6605 826.7174 832.2749 843.5244 869.3915 892.3609 905.3519 946.4290 953.2412 959.5201 981.4936 989.2702 995.2030 1019.1707 1023.5314 1047.7328 1050.9593 1072.8530 1088.4624 1104.4917 1112.8621 1120.5094 1128.1177 1138.4411 1148.9822 1159.8620 1173.7988 1203.3927 1206.9635 1219.4192 1237.8392 1256.2942 1261.4210 1277.1066 1283.3516 1289.1187 1296.9138 1301.6769 1306.5825 1315.6247 1321.1118 1330.1388 1339.8569 1341.4619 1350.0379 1352.0113 1357.5520 1361.2169 1365.2334 1455.9822 1457.8586 1460.2343 1461.0148 1467.6386 1469.0315 1475.4632 1479.1987 1483.7258 1490.1290 1671.8241 2951.4931 2953.5590 2956.8903 2963.2765 2965.2624 2966.9166 2970.7811 2971.6290 2972.8797 2977.5762 2981.7488 3004.7347 3007.7808 3016.8494 3020.0667 3020.9492 3029.6009 3034.5069 3036.1578 3042.7574 3058.4267 3065.0342 3068.1969 3079.4593</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">4.2155 2.8651 3.2498 2.8757 3.1161 2.6473 2.3574 2.4190 2.4766 1.9695 2.6036 2.5882 2.4813 2.0454 2.1647 3.0128 2.3724 2.3476 2.5093 2.0610 2.5083 3.1483 2.5398 1.6249 1.3904 2.4736 1.7296 1.8404 2.1295 2.5189 2.5905 2.2880 2.0983 2.3041 1.7431 1.9846 1.9703 2.6011 1.1760 1.6730 1.6994 3.0481 1.7594 2.3952 2.0534 1.9214 2.1236 2.5583 2.1570 1.9269 1.1397 1.3288 1.5337 1.3685 1.4510 1.3907 1.3059 1.3082 1.2319 1.2382 1.2093 1.2158 1.2957 1.2526 1.2212 1.2484 1.2162 1.2825 1.2497 1.3866 1.4088 1.4156 1.3425 1.5308 1.4562 1.4975 1.0736 1.0896 1.0830 1.0875 1.0969 1.0905 1.0803 1.0857 1.0925 1.0870 6.5811 1.0606 1.0674 1.0600 1.0707 1.0610 1.0728 1.0624 1.0638 1.0650 1.0648 1.0624 1.0991 1.0988 1.0920 1.0981 1.0912 1.0973 1.1031 1.0981 1.1011 1.0954 1.0961 1.0944 1.0879</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0065 0.0052 0.0129 0.0146 0.0220 0.0314 0.0461 0.0585 0.0761 0.0637 0.0949 0.1130 0.1191 0.1115 0.1534 0.2400 0.2308 0.2518 0.2984 0.3037 0.4410 0.7428 0.7083 0.4700 0.4577 0.8654 0.6414 0.7267 0.8575 1.0280 1.0860 1.0189 0.9845 1.1127 0.9199 1.0625 1.0688 1.4763 0.6781 0.9763 1.0400 1.8814 1.1379 1.5587 1.3925 1.3412 1.5263 1.8667 1.5957 1.4448 0.8703 1.0336 1.2156 1.1110 1.2380 1.1937 1.1441 1.1810 1.1455 1.1608 1.1620 1.1798 1.2686 1.2413 1.2192 1.2557 1.2403 1.3189 1.3027 1.4666 1.4936 1.5201 1.4458 1.6622 1.5897 1.6444 1.3410 1.3644 1.3605 1.3676 1.3921 1.3866 1.3856 1.3996 1.4170 1.4221 10.8375 5.4435 5.4861 5.4605 5.5392 5.4965 5.5636 5.5242 5.5350 5.5455 5.5621 5.5650 5.8468 5.8566 5.8558 5.9009 5.8672 5.9339 5.9846 5.9642 6.0062 6.0372 6.0670 6.0699 6.0783</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">8.3702 0.5107 2.4364 1.1393 0.2246 0.2926 0.1587 0.1801 0.6338 0.1936 0.1332 0.4852 0.2467 0.9121 0.2612 1.8363 1.3658 0.1654 0.7299 1.1691 2.7275 6.0734 1.2020 17.6875 13.2666 2.9894 2.4734 2.5170 0.5677 7.5402 9.0146 5.4229 3.8729 7.6484 0.3003 6.5250 15.9306 8.9883 39.8355 4.4949 1.5900 52.8770 1.7916 5.7515 5.7158 2.0340 1.7646 1.6847 0.3688 1.9756 0.9463 0.9409 1.9841 1.9588 1.5462 4.9949 5.3266 3.3030 2.3975 2.9712 2.4611 0.6772 0.9261 0.6087 1.2212 0.6798 0.4727 2.4188 0.9738 1.0610 1.9733 0.7149 0.9319 0.7622 1.3455 3.5508 2.5864 10.4782 6.5085 7.6340 9.8822 4.8525 0.2906 3.3364 27.1336 5.0926 0.8221 29.4467 89.6221 31.4562 7.1259 20.5243 19.4433 12.7704 53.7636 127.3655 40.6837 28.5210 41.5030 7.4331 23.6982 24.9184 28.7153 29.6702 39.3366 116.1618 117.5605 88.4499 16.9651 19.4756 58.2022</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="12987">-0.24 -0.18 0.22 0.02 0.04 -0.08 0.03 0.02 -0.05 0.02 0.03 -0.07 0.05 0.11 -0.06 0.01 0.00 0.08 -0.02 -0.01 -0.05 -0.01 -0.01 0.00 0.00 0.04 -0.07 0.03 -0.01 0.05 -0.03 -0.01 0.08 0.01 -0.01 0.11 0.08 -0.03 0.00 0.01 0.03 -0.10 0.02 0.01 -0.11 -0.01 0.03 -0.11 0.09 -0.01 -0.07 0.03 0.06 -0.10 0.06 0.04 -0.03 0.22 0.04 -0.34 0.10 0.45 0.05 0.03 0.00 -0.04 0.13 0.10 0.22 -0.05 -0.03 -0.02 -0.06 -0.02 -0.09 -0.05 -0.03 0.02 0.02 0.00 -0.01 -0.02 0.05 -0.06 0.06 -0.02 0.10 0.08 -0.02 0.02 -0.06 -0.01 0.03 -0.06 -0.01 0.12 -0.06 0.00 0.14 0.08 -0.01 0.19 0.13 -0.05 0.02 0.13 -0.05 -0.02 0.03 0.03 -0.10 -0.03 0.07 -0.13 0.03 -0.05 -0.18 0.04 0.03 0.01 -0.03 -0.04 0.06 0.05 -0.01 -0.03 -0.07 -0.08 0.00 -0.10 -0.09 0.10 0.06 0.04 -0.01 -0.02 -0.07 -0.04 -0.01 0.01 -0.10 0.05 -0.06 -0.09 -0.05 0.09 -0.03 -0.07 0.02 0.05 0.01 0.03 0.16 0.12 0.05 0.04 0.02 0.03 -0.08 0.01 0.04 -0.08 0.02 0.01 0.13 0.08 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               <property>
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                  <atom elementType="C"
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                  <bond atomRefs2="a2 a16" order="S"/>
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                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
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                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
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                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
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                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.14919999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H24O/c1-2-4-6-8-10-14-12-15-11-13(14)9-7-5-3-1/h7,9,13-14H,1-6,8,10-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,13,10,15,8,14,7,9,4,6,5,3,2,1/CRV:7.3,9.3/rA:39OCCCCCCCC3CCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s1s3;s4;s7;s3;s8;s10;s11;s12;s9;s13s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
