<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000260375</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Feb-2018</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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.08452"
                        y3="0.4070"
                        z3="2.17389"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.04191"
                        y3="0.16212"
                        z3="0.74417"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.29697"
                        y3="-0.47962"
                        z3="0.41941"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.23467"
                        y3="-0.70783"
                        z3="0.38304"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.18981"
                        y3="-2.10121"
                        z3="-1.1824"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.3991"
                        y3="-1.54645"
                        z3="-0.48481"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.11861"
                        y3="-1.77336"
                        z3="-0.52106"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.15638"
                        y3="1.53664"
                        z3="0.09654"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.45018"
                        y3="0.02386"
                        z3="1.04076"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.47651"
                        y3="-0.42029"
                        z3="0.9700"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.66092"
                        y3="-2.10179"
                        z3="-0.75973"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.25247"
                        y3="-2.54452"
                        z3="-0.83054"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.14782"
                        y3="1.64158"
                        z3="-1.30203"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.26927"
                        y3="2.68946"
                        z3="0.88358"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.69934"
                        y3="-0.53184"
                        z3="0.7660"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.59788"
                        y3="-1.18963"
                        z3="0.66113"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.80267"
                        y3="-1.59653"
                        z3="-0.13756"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.48342"
                        y3="-2.25316"
                        z3="-0.24243"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.25199"
                        y3="2.89647"
                        z3="-1.90675"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.37328"
                        y3="3.94294"
                        z3="0.2733"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.36482"
                        y3="4.04851"
                        z3="-1.1207"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.29079"
                        y3="-3.20551"
                        z3="-1.2845"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.17009"
                        y3="-1.71484"
                        z3="-2.22936"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.35321"
                        y3="0.85621"
                        z3="1.74235"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.5500"
                        y3="0.41417"
                        z3="1.67194"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.74964"
                        y3="-2.92947"
                        z3="-1.46018"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.17184"
                        y3="-3.3728"
                        z3="-1.53126"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.0152"
                        y3="-0.44198"
                        z3="2.6592"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.0601"
                        y3="0.74569"
                        z3="-1.91442"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.27538"
                        y3="2.60133"
                        z3="1.97277"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.59068"
                        y3="-0.13762"
                        z3="1.24949"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.5587"
                        y3="-0.96246"
                        z3="1.11815"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.77728"
                        y3="-2.03118"
                        z3="-0.35527"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.35803"
                        y3="-2.85441"
                        z3="-0.48687"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.24532"
                        y3="2.97731"
                        z3="-2.99191"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.46098"
                        y3="4.83744"
                        z3="0.88703"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.44579"
                        y3="5.02466"
                        z3="-1.59419"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
               </bondArray>
               <formula concise="C20H16O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.21339999999987</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/C20H16O/c21-20(17-10-2-1-3-11-17)18-12-6-4-8-15(18)14-16-9-5-7-13-19(16)20/h1-13,21H,14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,15,16,11,12,13,14,9,10,5,6,7,8,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3/rA:37OCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s3s5;s4s5;s2;s3;s4;s6;s7;s8;s8;s9;s10;s11s15;s12s16;s13;s14;s19s20;s5;s5;s9;s10;s11;s12;s1;s13;s14;s15;s16;s17;s18;s19;s20;s21;/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-26269.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=000260375.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000260375</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 12 12 12 12 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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 3 3 4 4 5 5 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">2 28 3 4 8 6 9 7 10 6 7 22 23 11 12 13 14 15 24 16 25 17 26 18 27 19 29 20 30 17 31 18 32 33 34 21 35 21 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4512 0.9804 1.5198 1.5198 1.5238 1.4022 1.4034 1.4022 1.4033 1.5023 1.5023 1.1136 1.1161 1.4058 1.4057 1.4025 1.4004 1.3945 1.0929 1.3945 1.0929 1.395 1.0879 1.395 1.0879 1.3969 1.0887 1.398 1.0928 1.4002 1.088 1.4002 1.088 1.0891 1.0891 1.3992 1.0882 1.398 1.0883 1.0879</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="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">2 1 1 1 3 3 4 2 2 6 2 2 7 6 6 6 7 7 22 3 3 5 4 4 5 2 2 13 3 3 15 4 4 16 6 6 17 7 7 18 8 8 19 8 8 20 9 9 17 10 10 18 11 11 15 12 12 16 13 13 21 14 14 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">28 3 4 8 4 8 8 6 9 9 7 10 10 7 22 23 22 23 23 5 11 11 5 12 12 13 14 14 15 24 24 16 25 25 17 26 26 18 27 27 19 29 29 20 30 30 17 31 31 18 32 32 15 33 33 16 34 34 21 35 35 21 36 36 20 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">109.8472 107.9174 107.9173 105.3266 113.5083 110.8703 110.8786 121.5484 118.542 119.9085 121.5476 118.5424 119.9088 114.588 109.6194 108.7818 109.6188 108.7843 105.0036 121.4511 119.4756 119.0689 121.4511 119.4751 119.0693 119.397 120.6482 119.9549 120.3905 118.9833 120.6262 120.3906 118.9848 120.6245 120.2882 119.9779 119.7339 120.2884 119.9791 119.7325 119.8973 119.9876 120.1151 119.9173 119.6186 120.4641 119.7507 120.1277 120.1213 119.7504 120.1261 120.1232 120.1864 119.9147 119.8989 120.1864 119.9133 119.9003 120.163 119.8667 119.9703 120.1676 119.7848 120.0477 119.8999 120.0166 120.0835</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="105">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">28 28 28 1 1 4 4 8 8 1 1 3 3 8 8 1 1 3 3 4 4 2 2 9 9 2 2 6 6 2 2 10 10 2 2 7 7 7 7 22 22 23 23 6 6 22 22 23 23 3 3 5 5 4 4 5 5 2 2 14 14 2 2 13 13 3 3 24 24 4 4 25 25 6 6 26 26 7 7 27 27 8 8 29 29 8 8 30 30 9 9 31 31 10 10 32 32 13 13 35 35 14 14 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">1 1 1 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="105">3 4 8 6 9 6 9 6 9 7 10 7 10 7 10 13 14 13 14 13 14 5 11 5 11 15 24 15 24 5 12 5 12 16 25 16 25 3 11 3 11 3 11 4 12 4 12 4 12 17 26 17 26 18 27 18 27 19 29 19 29 20 30 20 30 17 31 17 31 18 32 18 32 15 33 15 33 16 34 16 34 21 35 21 35 21 36 21 36 11 33 11 33 12 34 12 34 20 37 20 37 19 37 19 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="105">61.5314 -61.5015 -179.9899 -138.2425 42.1587 -18.6893 161.7119 106.8867 -72.7121 138.2472 -42.1573 18.694 -161.7105 -106.8775 72.718 179.902 -0.1068 -63.6182 116.373 63.418 -116.5907 -0.3628 -179.593 179.2306 0.0005 179.695 -0.3452 0.0894 -179.9509 0.3532 179.5835 -179.2369 -0.0066 -179.6917 0.3449 -0.0894 179.9472 19.6687 -161.098 143.3872 -37.3796 -102.3126 76.9206 -19.6638 161.1029 -143.3825 37.3842 102.3162 -76.9171 -0.0409 179.9784 -179.2895 0.7298 0.047 -179.9712 179.2957 -0.7225 179.9918 -0.0092 0.0005 179.9994 -179.9938 0.0098 -0.0025 -179.9989 -0.1381 -179.9484 179.9028 0.0925 0.1443 179.9568 -179.8928 -0.0804 -0.0079 179.9805 179.9729 -0.0387 0.0079 -179.9785 -179.9738 0.0397 0.0007 179.9989 -179.9982 0.0 0.0034 -179.9959 179.9997 0.0004 0.0973 -179.8911 179.9076 -0.0808 -0.1036 179.8829 -179.916 0.0704 0.0001 -179.9989 -179.9981 0.0029 -0.0022 179.9968 179.9971 -0.0039</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">222</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 12561 NPrTT= 64750 LenC2= 11540 LenP2D= 37942.</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= 242 RedAO= T EigKep= 4.11D-04 NBF= 242</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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 7 out of a maximum of 222</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="105">0.00057 0.00682 0.01009 0.01019 0.01240 0.01393 0.01434 0.01549 0.01622 0.01640 0.01982 0.02071 0.02076 0.02081 0.02088 0.02092 0.02095 0.02098 0.02106 0.02108 0.02110 0.02111 0.02115 0.02117 0.02117 0.02118 0.02121 0.02122 0.02136 0.02141 0.04016 0.05648 0.06631 0.08449 0.10327 0.11124 0.11430 0.14732 0.14842 0.15966 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16014 0.16066 0.16180 0.20688 0.21943 0.22000 0.22001 0.22049 0.22599 0.22604 0.23475 0.23720 0.24322 0.24701 0.25379 0.26843 0.28133 0.29785 0.31482 0.31617 0.31955 0.32214 0.33375 0.34029 0.34479 0.34610 0.34914 0.34932 0.34965 0.35010 0.35028 0.35048 0.35050 0.35054 0.35068 0.35698 0.37841 0.39197 0.41399 0.41470 0.41661 0.42096 0.42382 0.44262 0.45176 0.45442 0.45546 0.45693 0.45818 0.45830 0.45874 0.46291 0.46323 0.48336 0.50277 0.52789</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.88788518D-06.</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">0.00137339 0.00000098</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000093 0.00000071</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="212">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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="212">2.81863 1.87322 2.90862 2.90712 2.91951 2.67962 2.68275 2.67906 2.68295 2.87150 2.87177 2.09124 2.10147 2.68157 2.68177 2.67897 2.67378 2.66056 2.06820 2.66064 2.06841 2.66218 2.07342 2.66207 2.07343 2.66626 2.07058 2.67304 2.06473 2.67610 2.07017 2.67619 2.07016 2.07040 2.07045 2.67381 2.07097 2.66917 2.07133 2.07073 1.86951 1.89489 1.89533 1.83798 1.96483 1.93106 1.93458 2.13142 2.06545 2.08619 2.13139 2.06493 2.08673 1.99500 1.91485 1.89761 1.91445 1.89861 1.83647 2.11809 2.07874 2.08629 2.11863 2.07851 2.08599 2.08668 2.11740 2.07909 2.11081 2.06783 2.10454 2.11047 2.06667 2.10604 2.11528 2.07783 2.09007 2.11522 2.07793 2.09003 2.10436 2.09533 2.08349 2.09908 2.07492 2.10918 2.08851 2.09635 2.09833 2.08838 2.09649 2.09832 2.08676 2.09622 2.10020 2.08700 2.09616 2.10001 2.09766 2.09070 2.09482 2.10216 2.08698 2.09405 2.08402 2.09838 2.10079 1.07329 -1.06832 -3.14127 -2.42822 0.73088 -0.32924 2.82986 1.84613 -1.27796 2.42991 -0.72987 0.33118 -2.82860 -1.84225 1.28116 3.09250 -0.05504 -1.14647 1.98917 1.04600 -2.10153 -0.00820 -3.13737 3.11569 -0.01348 3.13101 -0.01289 0.00645 -3.13745 0.00430 3.13433 -3.11888 0.01115 -3.12867 0.01448 -0.00479 3.13836 0.35113 -2.80294 2.50972 -0.64435 -1.77369 1.35542 -0.34931 2.80389 -2.50811 0.64509 1.77496 -1.35502 0.01284 -3.12811 -3.11656 0.02568 -0.01137 3.12896 3.11888 -0.02397 3.13402 -0.01138 -0.00176 3.13603 -3.13500 0.00879 0.00068 -3.13872 0.00161 -3.13988 -3.13763 0.00407 -0.00169 3.13958 3.13832 -0.00360 -0.00485 3.14009 3.13610 -0.00214 0.00496 -3.14020 -3.13536 0.00266 0.00133 3.14154 -3.13648 0.00374 0.00084 -3.14051 3.14019 -0.00115 -0.00245 3.13579 3.13905 -0.00590 0.00163 -3.13638 -3.13964 0.00554 0.00020 3.14052 -3.14002 0.00030 -0.00127 -3.14159 3.14007 -0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="212">-0.00144 -0.00006 0.00013 -0.00001 0.00027 0.00002 -0.00019 0.00005 -0.00020 -0.00006 -0.00004 0.00004 0.00014 -0.00015 -0.00016 0.00008 -0.00011 0.00003 0.00009 0.00004 0.00007 0.00013 0.00007 0.00013 0.00007 -0.00014 0.00014 -0.00006 0.00012 0.00008 0.00007 0.00008 0.00007 0.00007 0.00007 0.00013 0.00007 0.00010 0.00006 0.00009 0.00002 0.00011 0.00010 -0.00006 -0.00016 -0.00006 0.00008 0.00011 -0.00029 0.00018 0.00012 -0.00031 0.00019 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00005 -0.00003 -0.00003 0.00006 -0.00004 -0.00003 0.00007 0.00001 -0.00010 0.00010 -0.00011 0.00013 -0.00002 -0.00011 0.00012 -0.00001 -0.00007 0.00003 0.00004 -0.00008 0.00003 0.00004 -0.00004 -0.00002 0.00006 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00004 0.00001 -0.00005 0.00004 0.00001 -0.00005 -0.00003 -0.00001 0.00005 -0.00004 0.00003 0.00002 0.00003 0.00001 -0.00003 -0.00002 0.00005 -0.00006 -0.00003 -0.00003 0.00007 0.00007 0.00001 0.00000 0.00003 0.00003 -0.00008 -0.00008 0.00006 0.00006 -0.00005 -0.00007 0.00003 0.00000 -0.00017 -0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00003 0.00002 -0.00003 -0.00003 0.00001 0.00002 -0.00004 -0.00002 0.00001 0.00003 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 -0.00006 -0.00001 -0.00003 0.00003 0.00005 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="212">-0.00590 0.00043 0.00101 0.00186 0.00103 -0.00060 0.00005 -0.00063 -0.00005 0.00003 -0.00013 0.00017 -0.00010 -0.00010 -0.00016 -0.00026 -0.00073 0.00018 -0.00011 0.00020 -0.00011 -0.00019 0.00016 -0.00013 0.00015 -0.00037 0.00010 -0.00003 0.00021 -0.00029 0.00007 -0.00036 0.00008 0.00000 -0.00001 0.00018 0.00002 -0.00027 0.00001 0.00002 0.00397 0.00303 0.00228 0.00057 -0.00123 -0.00092 -0.00337 0.00127 -0.00137 0.00010 0.00114 -0.00118 0.00005 0.00077 -0.00086 0.00063 -0.00059 0.00008 -0.00007 0.00044 -0.00049 0.00007 0.00042 -0.00046 0.00005 0.00113 -0.00161 0.00050 0.00024 -0.00001 -0.00023 0.00029 0.00038 -0.00067 0.00070 -0.00045 -0.00025 0.00072 -0.00049 -0.00022 -0.00033 0.00005 0.00028 -0.00016 -0.00028 0.00045 -0.00028 0.00041 -0.00012 -0.00027 0.00034 -0.00007 -0.00026 0.00019 0.00007 -0.00032 0.00022 0.00010 0.00008 -0.00004 -0.00004 -0.00004 0.00006 -0.00002 -0.00005 0.00011 -0.00006 0.00127 -0.00050 0.00199 -0.00141 -0.00135 0.00273 0.00279 -0.00333 -0.00326 0.00127 0.00209 -0.00330 -0.00248 0.00141 0.00223 0.03389 0.03799 0.03733 0.04143 0.03257 0.03667 0.00225 0.00074 0.00218 0.00066 -0.00067 -0.00038 -0.00062 -0.00033 -0.00109 0.00035 -0.00191 -0.00047 -0.00038 -0.00033 0.00043 0.00049 -0.00606 -0.00454 -0.00695 -0.00543 -0.00715 -0.00563 0.00551 0.00407 0.00655 0.00510 0.00690 0.00546 -0.00016 0.00034 -0.00165 -0.00114 0.00002 -0.00044 0.00144 0.00098 0.00508 0.00744 0.00108 0.00344 -0.00459 -0.00657 -0.00051 -0.00249 0.00007 0.00052 -0.00023 0.00022 0.00006 -0.00046 0.00001 -0.00052 -0.00039 -0.00030 -0.00090 -0.00081 0.00047 0.00026 0.00093 0.00072 -0.00067 0.00006 -0.00301 -0.00229 -0.00048 -0.00074 0.00154 0.00128 0.00043 0.00035 -0.00002 -0.00011 -0.00051 -0.00030 0.00002 0.00023 -0.00032 0.00048 -0.00105 -0.00024 0.00090 0.00009 0.00116 0.00035</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="212">0.00280 -0.00115 -0.00039 -0.00122 -0.00068 0.00060 -0.00016 0.00066 -0.00009 -0.00031 -0.00015 0.00003 0.00042 0.00022 0.00026 0.00035 0.00062 -0.00005 0.00011 -0.00006 0.00010 0.00031 -0.00033 0.00026 -0.00032 0.00042 -0.00019 0.00013 -0.00017 0.00019 -0.00011 0.00025 -0.00012 0.00006 0.00006 -0.00022 -0.00006 0.00036 -0.00007 -0.00001 -0.00197 -0.00240 -0.00171 -0.00055 0.00145 0.00024 0.00266 -0.00113 0.00117 -0.00003 -0.00100 0.00099 0.00000 0.00005 0.00092 -0.00064 0.00068 -0.00013 -0.00100 -0.00049 0.00068 -0.00021 -0.00049 0.00066 -0.00018 -0.00110 0.00146 -0.00038 -0.00037 0.00038 -0.00001 -0.00041 0.00004 0.00037 -0.00108 0.00094 0.00014 -0.00109 0.00099 0.00011 0.00023 -0.00028 0.00004 0.00018 0.00047 -0.00065 0.00030 -0.00032 0.00002 0.00028 -0.00026 -0.00002 0.00050 -0.00010 -0.00040 0.00055 -0.00013 -0.00042 -0.00012 0.00016 -0.00005 -0.00012 0.00021 -0.00009 0.00021 -0.00016 -0.00004 -0.00109 -0.00033 -0.00229 0.00233 0.00166 -0.00052 -0.00120 0.00424 0.00356 -0.00231 -0.00239 0.00095 0.00086 -0.00250 -0.00258 -0.03293 -0.03689 -0.03595 -0.03991 -0.03193 -0.03589 -0.00250 -0.00104 -0.00180 -0.00034 0.00108 0.00108 0.00043 0.00044 0.00164 0.00020 0.00171 0.00027 -0.00023 -0.00053 -0.00032 -0.00062 0.00458 0.00312 0.00624 0.00478 0.00519 0.00373 -0.00418 -0.00274 -0.00597 -0.00453 -0.00507 -0.00363 -0.00010 -0.00075 0.00134 0.00069 0.00016 0.00078 -0.00125 -0.00064 -0.00491 -0.00718 -0.00104 -0.00331 0.00444 0.00634 0.00050 0.00239 -0.00009 -0.00065 -0.00009 -0.00065 -0.00006 0.00059 0.00025 0.00090 0.00044 0.00035 0.00110 0.00101 -0.00054 -0.00032 -0.00116 -0.00094 0.00064 -0.00007 0.00290 0.00218 0.00045 0.00071 -0.00148 -0.00123 -0.00035 -0.00025 0.00022 0.00031 0.00048 0.00026 -0.00017 -0.00039 0.00031 -0.00047 0.00103 0.00025 -0.00086 -0.00008 -0.00111 -0.00033</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="212">-0.00310 -0.00073 0.00062 0.00064 0.00035 0.00000 -0.00011 0.00002 -0.00014 -0.00028 -0.00028 0.00020 0.00032 0.00012 0.00010 0.00009 -0.00011 0.00013 0.00000 0.00014 -0.00001 0.00012 -0.00018 0.00013 -0.00018 0.00005 -0.00009 0.00010 0.00004 -0.00010 -0.00004 -0.00011 -0.00004 0.00005 0.00005 -0.00004 -0.00004 0.00009 -0.00007 0.00000 0.00200 0.00063 0.00057 0.00001 0.00021 -0.00068 -0.00071 0.00013 -0.00019 0.00007 0.00014 -0.00018 0.00005 0.00082 0.00006 -0.00002 0.00009 -0.00005 -0.00106 -0.00005 0.00019 -0.00014 -0.00007 0.00020 -0.00012 0.00004 -0.00016 0.00012 -0.00013 0.00037 -0.00024 -0.00012 0.00042 -0.00030 -0.00038 0.00050 -0.00012 -0.00037 0.00049 -0.00012 -0.00010 -0.00022 0.00032 0.00002 0.00019 -0.00021 0.00001 0.00009 -0.00010 0.00002 0.00008 -0.00009 0.00024 0.00009 -0.00033 0.00023 0.00009 -0.00032 -0.00004 0.00012 -0.00008 -0.00016 0.00027 -0.00011 0.00016 -0.00006 -0.00010 0.00017 -0.00083 -0.00029 0.00092 0.00031 0.00220 0.00159 0.00092 0.00030 -0.00104 -0.00030 -0.00236 -0.00162 -0.00109 -0.00035 0.00096 0.00110 0.00137 0.00152 0.00063 0.00077 -0.00025 -0.00030 0.00037 0.00032 0.00041 0.00070 -0.00019 0.00011 0.00055 0.00055 -0.00020 -0.00020 -0.00061 -0.00086 0.00011 -0.00013 -0.00148 -0.00142 -0.00071 -0.00066 -0.00196 -0.00190 0.00133 0.00133 0.00058 0.00058 0.00183 0.00183 -0.00026 -0.00040 -0.00031 -0.00046 0.00018 0.00034 0.00018 0.00034 0.00018 0.00026 0.00004 0.00012 -0.00015 -0.00023 -0.00001 -0.00009 -0.00002 -0.00013 -0.00032 -0.00043 0.00001 0.00013 0.00025 0.00038 0.00006 0.00005 0.00020 0.00019 -0.00007 -0.00006 -0.00023 -0.00022 -0.00003 -0.00002 -0.00011 -0.00010 -0.00003 -0.00004 0.00005 0.00005 0.00009 0.00009 0.00020 0.00020 -0.00003 -0.00003 -0.00015 -0.00016 -0.00001 0.00002 -0.00002 0.00001 0.00004 0.00001 0.00005 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="212">2.81553 1.87249 2.90924 2.90776 2.91986 2.67962 2.68263 2.67908 2.68282 2.87122 2.87149 2.09144 2.10179 2.68169 2.68187 2.67906 2.67367 2.66068 2.06819 2.66078 2.06840 2.66230 2.07324 2.66220 2.07325 2.66631 2.07048 2.67313 2.06478 2.67601 2.07013 2.67609 2.07012 2.07045 2.07050 2.67377 2.07093 2.66926 2.07126 2.07074 1.87151 1.89552 1.89590 1.83799 1.96504 1.93039 1.93387 2.13155 2.06525 2.08626 2.13153 2.06474 2.08679 1.99582 1.91490 1.89759 1.91454 1.89856 1.83541 2.11803 2.07893 2.08615 2.11855 2.07870 2.08587 2.08672 2.11725 2.07921 2.11068 2.06821 2.10430 2.11035 2.06709 2.10574 2.11490 2.07832 2.08996 2.11485 2.07842 2.08991 2.10426 2.09511 2.08381 2.09910 2.07511 2.10898 2.08852 2.09644 2.09822 2.08839 2.09657 2.09822 2.08700 2.09631 2.09987 2.08723 2.09625 2.09969 2.09762 2.09082 2.09474 2.10200 2.08725 2.09394 2.08417 2.09832 2.10069 1.07347 -1.06915 -3.14156 -2.42729 0.73119 -0.32703 2.83145 1.84704 -1.27766 2.42887 -0.73017 0.32882 -2.83022 -1.84334 1.28081 3.09346 -0.05394 -1.14510 1.99069 1.04664 -2.10076 -0.00844 -3.13767 3.11606 -0.01316 3.13142 -0.01219 0.00627 -3.13734 0.00485 3.13488 -3.11908 0.01095 -3.12928 0.01362 -0.00468 3.13823 0.34965 -2.80436 2.50900 -0.64501 -1.77565 1.35352 -0.34798 2.80522 -2.50753 0.64567 1.77679 -1.35319 0.01258 -3.12851 -3.11687 0.02522 -0.01119 3.12930 3.11906 -0.02363 3.13420 -0.01112 -0.00172 3.13615 -3.13515 0.00856 0.00067 -3.13882 0.00159 -3.14001 -3.13795 0.00364 -0.00168 3.13971 3.13857 -0.00323 -0.00479 3.14014 3.13630 -0.00195 0.00489 -3.14027 -3.13559 0.00244 0.00130 3.14153 -3.13659 0.00363 0.00081 -3.14055 3.14025 -0.00111 -0.00236 3.13589 3.13924 -0.00570 0.00160 -3.13642 -3.13979 0.00538 0.00019 3.14053 -3.14004 0.00031 -0.00123 -3.14158 3.14012 -0.00022</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.001444 0.000122 0.006784 0.001373</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">-3.708419e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 3 3 4 4 5 5 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">2 28 3 4 8 6 9 7 10 6 7 22 23 11 12 13 14 15 24 16 25 17 26 18 27 19 29 20 30 17 31 18 32 33 34 21 35 21 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4916 0.9913 1.5392 1.5384 1.5449 1.418 1.4196 1.4177 1.4198 1.5195 1.5197 1.1066 1.1121 1.419 1.4191 1.4177 1.4149 1.4079 1.0944 1.408 1.0946 1.4088 1.0972 1.4087 1.0972 1.4109 1.0957 1.4145 1.0926 1.4161 1.0955 1.4162 1.0955 1.0956 1.0956 1.4149 1.0959 1.4125 1.0961 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =   -0.0014|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">2 1 1 1 3 3 4 2 2 6 2 2 7 6 6 6 7 7 22 3 3 5 4 4 5 2 2 13 3 3 15 4 4 16 6 6 17 7 7 18 8 8 19 8 8 20 9 9 17 10 10 18 11 11 15 12 12 16 13 13 21 14 14 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">28 3 4 8 4 8 8 6 9 9 7 10 10 7 22 23 22 23 23 5 11 11 5 12 12 13 14 14 15 24 24 16 25 25 17 26 26 18 27 27 19 29 29 20 30 30 17 31 31 18 32 32 15 33 33 16 34 34 21 35 35 21 36 36 20 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">107.1149 108.5692 108.5942 105.3083 112.5762 110.6417 110.8435 122.1214 118.3414 119.5297 122.1194 118.3116 119.5608 114.3049 109.7126 108.7249 109.6896 108.7825 105.2221 121.3574 119.1032 119.5357 121.3884 119.0897 119.5187 119.558 121.3182 119.123 120.9404 118.4782 120.5813 120.9212 118.4117 120.6671 121.1968 119.0507 119.7524 121.1935 119.0566 119.7499 120.5709 120.0534 119.3754 120.2685 118.884 120.8474 119.6627 120.1121 120.2252 119.6552 120.12 120.2248 119.5627 120.1043 120.3327 119.5764 120.1013 120.322 120.1872 119.7882 120.0246 120.445 119.5749 119.9801 119.4054 120.2283 120.3662</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="104">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">28 28 28 1 1 4 4 8 8 1 1 3 3 8 8 1 1 3 3 4 4 2 2 9 9 2 2 6 6 2 2 10 10 2 2 7 7 7 7 22 22 23 23 6 6 22 22 23 23 3 3 5 5 4 4 5 5 2 2 14 14 2 2 13 13 3 3 24 24 4 4 25 25 6 6 26 26 7 7 27 27 8 8 29 29 8 8 30 30 9 9 31 31 10 10 32 32 13 13 35 35 14 14 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 1 1 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="104">3 4 8 6 9 6 9 6 9 7 10 7 10 7 10 13 14 13 14 13 14 5 11 5 11 15 24 15 24 5 12 5 12 16 25 16 25 3 11 3 11 3 11 4 12 4 12 4 12 17 26 17 26 18 27 18 27 19 29 19 29 20 30 20 30 17 31 17 31 18 32 18 32 15 33 15 33 16 34 16 34 21 35 21 35 21 36 21 36 11 33 11 33 12 34 12 34 20 37 20 37 19 37 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="104">61.4951 -61.2103 -179.9814 -139.1265 41.8765 -18.8638 162.1392 105.7753 -73.2217 139.2234 -41.8185 18.9751 -162.0669 -105.5532 73.4048 177.1872 -3.1535 -65.6881 113.9713 59.9316 -120.409 -0.4698 -179.7579 178.5157 -0.7725 179.3936 -0.7387 0.3698 -179.7624 0.2465 179.584 -178.6989 0.6386 -179.2596 0.8295 -0.2742 179.8149 20.1184 -160.5965 143.7961 -36.9188 -101.6251 77.66 -20.014 160.6512 -143.7041 36.9612 101.6978 -77.6369 0.7358 -179.2275 -178.5655 1.4712 -0.6514 179.2763 178.6987 -1.3736 179.5663 -0.6521 -0.1006 179.681 -179.622 0.5036 0.0388 -179.8357 0.0922 -179.902 -179.7727 0.233 -0.0966 179.8846 179.8123 -0.2065 -0.2777 179.914 179.6854 -0.1229 0.2843 -179.9204 -179.6429 0.1524 0.076 179.9972 -179.7071 0.2141 0.0479 -179.9381 179.9198 -0.0661 -0.1402 179.6677 179.8541 -0.3381 0.0933 -179.7015 -179.8879 0.3173 0.0113 179.9383 -179.9097 0.0173 -0.073 -179.9999 179.9129</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.084519"
                                 y3="0.406996"
                                 z3="2.173892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.041908"
                                 y3="0.162124"
                                 z3="0.744174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.29697"
                                 y3="-0.479623"
                                 z3="0.419408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.234665"
                                 y3="-0.707833"
                                 z3="0.383042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.189805"
                                 y3="-2.101209"
                                 z3="-1.182404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.399104"
                                 y3="-1.546452"
                                 z3="-0.484808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.118605"
                                 y3="-1.773355"
                                 z3="-0.521063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.156384"
                                 y3="1.536643"
                                 z3="0.096543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.450177"
                                 y3="0.023856"
                                 z3="1.040759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.476514"
                                 y3="-0.420285"
                                 z3="0.969997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.66092"
                                 y3="-2.101793"
                                 z3="-0.759725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.252466"
                                 y3="-2.544518"
                                 z3="-0.830544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.147824"
                                 y3="1.641581"
                                 z3="-1.302029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.269269"
                                 y3="2.689463"
                                 z3="0.883582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.699344"
                                 y3="-0.531835"
                                 z3="0.766001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.597879"
                                 y3="-1.189633"
                                 z3="0.661128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.802667"
                                 y3="-1.596527"
                                 z3="-0.137557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.483425"
                                 y3="-2.253158"
                                 z3="-0.242434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.251991"
                                 y3="2.896471"
                                 z3="-1.906754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.373282"
                                 y3="3.94294"
                                 z3="0.2733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.364819"
                                 y3="4.048505"
                                 z3="-1.120699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.290792"
                                 y3="-3.205514"
                                 z3="-1.284499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.170088"
                                 y3="-1.714839"
                                 z3="-2.229357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.353214"
                                 y3="0.856207"
                                 z3="1.742348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.549997"
                                 y3="0.414172"
                                 z3="1.671944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.749643"
                                 y3="-2.929472"
                                 z3="-1.46018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.171838"
                                 y3="-3.372804"
                                 z3="-1.531262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.015202"
                                 y3="-0.441981"
                                 z3="2.6592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.060097"
                                 y3="0.745686"
                                 z3="-1.914416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.275382"
                                 y3="2.601332"
                                 z3="1.972773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.590677"
                                 y3="-0.137617"
                                 z3="1.249492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.558695"
                                 y3="-0.962459"
                                 z3="1.118147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.777278"
                                 y3="-2.03118"
                                 z3="-0.355265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.358032"
                                 y3="-2.854407"
                                 z3="-0.486871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.245315"
                                 y3="2.977309"
                                 z3="-2.991908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.460979"
                                 y3="4.837444"
                                 z3="0.887034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.445791"
                                 y3="5.024663"
                                 z3="-1.594186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                        </bondArray>
                        <formula concise="C20H16O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.21339999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H16O/c21-20(17-10-2-1-3-11-17)18-12-6-4-8-15(18)14-16-9-5-7-13-19(16)20/h1-13,21H,14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,15,16,11,12,13,14,9,10,5,6,7,8,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3/rA:37OCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s3s5;s4s5;s2;s3;s4;s6;s7;s8;s8;s9;s10;s11s15;s12s16;s13;s14;s19s20;s5;s5;s9;s10;s11;s12;s1;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3562548 0.3556425 0.2252915</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                        <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>
                     </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="242">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="242">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="242">1.13228 0.85946 0.93783 0.92673 1.35364 1.12839 0.98035 0.54539 0.35082 0.25972 1.17434 0.81356 0.72965 0.68921 0.91398 0.92026 0.72753 0.02856 0.07689 0.01679 1.17432 0.81369 0.74859 0.42473 0.90473 0.86056 0.85105 -0.08231 -0.04260 0.14976 1.17432 0.81369 0.74858 0.42492 0.90610 0.86053 0.84975 -0.07136 -0.05504 0.15135 1.17417 0.81406 0.71675 0.73279 0.88292 0.92284 0.90837 0.16374 0.24031 0.21118 1.17433 0.81379 0.75212 0.40574 0.91681 0.85953 0.83290 -0.08332 -0.01174 0.05310 1.17433 0.81379 0.75214 0.40569 0.90871 0.86815 0.83235 -0.06904 -0.02804 0.05529 1.17436 0.81376 0.75353 0.41063 0.77754 0.89666 0.92794 0.21221 -0.18313 -0.20536 1.17435 0.81394 0.75266 0.53826 0.91892 0.87004 0.84205 -0.00691 0.22923 0.23748 1.17435 0.81394 0.75267 0.53820 0.91137 0.87884 0.84078 0.00857 0.21353 0.23790 1.17434 0.81399 0.75113 0.53929 0.92122 0.87135 0.84430 0.03343 0.22990 0.22796 1.17434 0.81399 0.75113 0.53937 0.91731 0.87654 0.84301 0.04031 0.22078 0.23007 1.17433 0.81394 0.75127 0.53837 0.77130 0.93937 0.92583 0.23104 0.13093 0.11053 1.17435 0.81401 0.75048 0.55696 0.75548 0.91337 0.96320 0.23338 0.01175 0.24969 1.17437 0.81410 0.75343 0.52323 0.93680 0.85582 0.83449 0.10265 0.09581 0.15605 1.17437 0.81410 0.75344 0.52322 0.93391 0.86038 0.83280 0.13211 0.06816 0.15417 1.17438 0.81411 0.75481 0.52666 0.93820 0.85549 0.82842 0.12740 0.10377 0.12419 1.17438 0.81411 0.75481 0.52672 0.92942 0.86525 0.82744 0.10828 0.11920 0.12781 1.17438 0.81410 0.75520 0.51183 0.76011 0.91997 0.94353 0.24389 -0.03691 0.14895 1.17438 0.81410 0.75443 0.51487 0.75712 0.93712 0.92786 0.24744 0.11225 -0.01731 1.17439 0.81414 0.75491 0.52676 0.76194 0.93612 0.92386 0.24420 0.11171 0.00241 0.50861 0.25861 0.50635 0.24814 0.51459 0.20674 0.51459 0.20671 0.52097 0.23558 0.52097 0.23557 0.48921 0.16146 0.52163 0.24633 0.51175 0.19892 0.51955 0.24837 0.51955 0.24839 0.51961 0.25001 0.51961 0.25001 0.52006 0.25297 0.52014 0.25216 0.52002 0.25070</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1550 -1.6167 -0.6906</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7649</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.6495 -113.0626 -114.9878</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.2578 0.3499 4.0369</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.0829 1.5040 -0.4211 0.2578 0.3499 4.0369</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-12.9263 20.4239 1.8538 4.9872 -28.8518 16.8481 -2.1639 1.9519 -20.0612 -2.8600</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2842.4311 -2933.9606 -858.9577 -29.0481 26.7576 22.9414 47.9658 14.5161 -38.5569 -1055.2477 -699.9308 -628.2957 55.3648 0.0334 4.4309</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.099664"
                                 y3="0.41913"
                                 z3="2.244449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.049725"
                                 y3="0.161107"
                                 z3="0.776231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.303118"
                                 y3="-0.490869"
                                 z3="0.438881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.245522"
                                 y3="-0.727805"
                                 z3="0.393444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.197557"
                                 y3="-2.110011"
                                 z3="-1.209845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.415507"
                                 y3="-1.557929"
                                 z3="-0.488189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.126554"
                                 y3="-1.792514"
                                 z3="-0.535054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.164313"
                                 y3="1.551983"
                                 z3="0.113534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.470826"
                                 y3="0.015844"
                                 z3="1.06745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.507713"
                                 y3="-0.447808"
                                 z3="0.980119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.695936"
                                 y3="-2.108213"
                                 z3="-0.755262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.274153"
                                 y3="-2.566429"
                                 z3="-0.848114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.208678"
                                 y3="1.651674"
                                 z3="-1.299911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.21905"
                                 y3="2.734004"
                                 z3="0.889282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.737965"
                                 y3="-0.531123"
                                 z3="0.789271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.642202"
                                 y3="-1.216503"
                                 z3="0.657057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.852295"
                                 y3="-1.603352"
                                 z3="-0.128707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.524996"
                                 y3="-2.285748"
                                 z3="-0.264106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.303986"
                                 y3="2.911589"
                                 z3="-1.927794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.315903"
                                 y3="3.996624"
                                 z3="0.259007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.35801"
                                 y3="4.092052"
                                 z3="-1.149598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.300633"
                                 y3="-3.205038"
                                 z3="-1.332055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.17955"
                                 y3="-1.701226"
                                 z3="-2.243881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.364669"
                                 y3="0.842231"
                                 z3="1.777111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.578805"
                                 y3="0.380378"
                                 z3="1.69223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.780287"
                                 y3="-2.942305"
                                 z3="-1.463103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.178849"
                                 y3="-3.397875"
                                 z3="-1.557684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.028204"
                                 y3="-0.459564"
                                 z3="2.697656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.172584"
                                 y3="0.745829"
                                 z3="-1.915301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.187314"
                                 y3="2.652462"
                                 z3="1.978383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.630328"
                                 y3="-0.128531"
                                 z3="1.280902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.61018"
                                 y3="-0.987727"
                                 z3="1.116144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.832257"
                                 y3="-2.040873"
                                 z3="-0.349182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.399664"
                                 y3="-2.894079"
                                 z3="-0.519662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.337428"
                                 y3="2.97374"
                                 z3="-3.02143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.35858"
                                 y3="4.904935"
                                 z3="0.871037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.43305"
                                 y3="5.070842"
                                 z3="-1.636509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                        </bondArray>
                        <formula concise="C20H16O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.21339999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H16O/c21-20(17-10-2-1-3-11-17)18-12-6-4-8-15(18)14-16-9-5-7-13-19(16)20/h1-13,21H,14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,15,16,11,12,13,14,9,10,5,6,7,8,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3/rA:37OCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s3s5;s4s5;s2;s3;s4;s6;s7;s8;s8;s9;s10;s11s15;s12s16;s13;s14;s19s20;s5;s5;s9;s10;s11;s12;s1;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 1.491555 0.000000 2.460888 1.539176 0.000000 2.460625 1.538383 2.560033 0.000000 4.291508 3.027147 2.561675 2.561934 0.000000 3.697542 2.588580 1.417994 2.923604 1.519534 0.000000 3.697501 2.587597 2.923376 1.417697 1.519677 2.553292 0.000000 2.414195 1.544939 2.536228 2.538661 3.910560 3.539697 3.540090 0.000000 2.855763 2.541473 1.419648 3.849486 3.856563 2.451626 4.333511 3.195878 0.000000 2.854613 2.540483 3.849315 1.419758 3.857117 4.333584 2.451853 3.200259 5.000845 0.000000 4.816753 3.877362 2.445756 4.331298 2.539399 1.419028 3.841821 4.725767 2.807948 5.731183 0.000000 4.817252 3.876342 4.331416 2.445421 2.539393 3.841902 1.419132 4.726258 5.731696 2.808120 4.992030 0.000000 3.754136 2.560746 3.146334 3.099099 3.784628 3.687604 3.645536 1.417650 3.931931 3.859005 4.782278 4.718336 0.000000 2.685027 2.580940 3.594393 3.644670 5.295694 4.794777 4.831321 1.414904 3.828259 3.920479 5.886318 5.944458 2.442153 0.000000 4.212828 3.850448 2.460259 5.003050 4.361632 2.842542 5.196969 4.474788 1.407906 6.249149 2.441028 6.555079 4.970440 5.131181 0.000000 4.212444 3.849403 5.003032 2.460161 4.362045 5.196978 2.842781 4.478353 6.249497 1.407951 6.554524 2.441188 4.883159 5.232437 7.413103 0.000000 5.033913 4.376984 2.838675 5.198746 3.844823 2.463579 4.998983 5.113507 2.441525 6.558542 1.408766 6.243270 5.334643 6.035296 1.416132 7.545499 0.000000 5.034095 4.375718 5.198698 2.838231 3.844829 4.998850 2.463578 5.115171 6.558982 2.441512 6.242816 1.408707 5.251108 6.120252 7.545788 1.416179 7.410021 0.000000 4.864331 3.865430 4.445296 4.418125 5.097397 5.000571 4.974428 2.456635 5.005637 4.959629 5.964292 5.920807 1.410924 2.823946 5.964232 5.904768 6.395004 6.336803 0.000000 4.097219 3.879376 4.774011 4.816897 6.301758 5.865930 5.899305 2.453652 4.926058 5.007694 6.882510 6.937876 2.817891 1.414509 6.100452 6.196725 6.991704 7.073903 2.441217 0.000000 5.007660 4.388187 5.126966 5.138062 6.227188 5.958616 5.966275 2.843408 5.434435 5.455937 6.922816 6.935262 2.449559 2.453699 6.473791 6.498513 7.155872 7.175669 1.414920 1.412462 0.000000 5.107467 3.987299 3.392330 3.391847 1.106637 2.160561 2.160393 4.993512 4.565243 4.564567 2.696886 2.696580 4.883450 6.362125 4.844078 4.843221 4.077713 4.076892 6.175241 7.401049 7.329026 0.000000 4.971818 3.555548 3.150330 3.151802 1.112052 2.151878 2.152749 4.032247 4.377577 4.380253 2.951919 2.952524 3.504816 5.444893 4.819903 4.822467 4.239409 4.240853 4.648847 6.243029 5.920177 1.762822 0.000000 2.543690 2.700924 2.166773 4.172892 4.725887 3.434131 4.947385 3.109178 1.094442 5.102892 3.902277 6.326882 4.092112 3.323048 2.178960 6.447899 3.438902 6.974165 5.013011 4.409116 5.151694 5.505229 5.235675 0.000000 2.540195 2.698774 4.171244 2.166231 4.725702 4.946290 3.433844 3.113633 5.101177 1.094554 6.325045 3.902542 4.023257 3.428224 6.445754 2.180006 6.972090 3.439586 4.968542 4.500232 5.175369 5.503878 5.237802 4.965728 0.000000 5.774021 4.759701 3.436439 4.955595 2.725316 2.174760 4.176925 5.599561 3.905139 6.336782 1.097207 5.105571 5.483174 6.837414 3.435715 6.980103 2.173157 6.451764 6.633005 7.791072 7.709045 2.496976 2.985586 4.999444 7.050973 0.000000 5.774838 4.758852 4.955910 3.436171 2.725233 4.177154 2.174921 5.599323 6.337529 3.905316 5.105941 1.097212 5.426413 6.886827 6.981056 3.435821 6.452672 2.173082 6.592528 7.838976 7.718872 2.497183 2.985218 7.052865 4.999710 4.980915 0.000000 0.991266 2.019300 2.622111 2.619774 4.247765 3.666104 3.665180 3.277581 3.021380 3.016296 4.696981 4.696344 4.524427 3.674985 4.222687 4.218765 4.935063 4.933005 5.730229 5.087966 5.968865 4.887160 5.099380 2.875399 2.867394 5.600317 5.600613 0.000000 4.173197 2.757053 3.041265 2.941615 2.964876 3.141016 3.042750 2.183146 4.051827 3.906540 4.209472 4.065284 1.095702 3.438123 4.923181 4.744051 4.991014 4.812023 2.169779 3.913543 3.437716 4.021624 2.494001 4.481167 4.351751 4.746184 4.617713 4.770031 0.000000 2.250832 2.769649 3.804206 3.880470 5.744047 5.136186 5.192047 2.165466 3.853214 3.999057 6.200805 6.291328 3.427717 1.092610 5.192014 5.352667 6.234599 6.368265 3.916501 2.186220 3.447582 6.745918 6.075912 3.135294 3.311115 7.207767 7.285366 3.198028 4.335464 0.000000 4.858105 4.716088 3.451176 5.972632 5.457063 3.938012 6.261647 5.213009 2.174824 7.151506 3.436128 7.625478 5.765909 5.644816 1.095488 8.367056 2.183445 8.576127 6.624615 6.521225 6.971670 5.919349 5.891255 2.514321 7.238769 4.343909 8.069143 4.880440 5.835083 5.606254 0.000000 4.857682 4.715200 5.972658 3.451199 5.457480 6.261623 3.938247 5.217383 7.151935 2.174944 7.624762 3.436224 5.672475 5.760622 8.367010 1.095482 8.575671 2.183478 6.558470 6.634700 7.001335 5.918297 5.894096 7.241143 2.515963 8.067955 4.343909 4.875925 5.646869 5.792769 9.281829 0.000000 6.091173 5.472570 3.934258 6.262192 4.714442 3.453511 5.966880 6.171583 3.437047 7.627586 2.175616 7.143263 6.320587 7.060379 2.184696 8.573714 1.095610 8.361273 7.307523 7.957690 8.074176 4.780893 5.035169 4.349989 8.059384 2.502795 7.242758 5.950449 5.938592 7.255416 2.520913 9.613320 0.000000 6.091606 5.471331 6.262263 3.933842 4.714399 5.966783 3.453539 6.173055 7.628250 3.437014 7.142873 2.175554 6.231935 7.151082 8.574256 2.184646 8.361438 1.095637 7.243148 8.047683 8.095542 4.780112 5.036371 8.061723 4.350869 7.241830 2.502663 5.948753 5.750212 7.399206 9.614107 2.520785 9.272831 0.000000 5.857649 4.734544 5.164171 5.117366 5.423336 5.479609 5.433412 3.446645 5.775325 5.694693 6.337434 6.258409 2.174411 3.919842 6.588955 6.481585 6.846268 6.739854 1.095911 3.436280 2.180550 6.437268 4.767301 5.905138 5.828198 6.866449 6.791971 6.677660 2.492847 5.012373 7.267238 7.146269 7.681986 7.562533 0.000000 4.698483 4.754817 5.662394 5.722108 7.338176 6.838383 6.886414 3.442940 5.652196 5.769101 7.820432 7.902290 3.913974 2.175487 6.807282 6.949818 7.815929 7.938555 3.436548 1.096098 2.178014 8.429700 7.323500 4.974195 5.106405 8.768117 8.840176 5.676578 5.009635 2.515786 7.098801 7.270464 8.756596 8.893201 4.345257 0.000000 6.067240 5.483954 6.184994 6.197187 7.221104 6.976848 6.985685 3.939192 6.426266 6.450307 7.880735 7.895513 3.443015 3.447641 7.393495 7.422250 8.073568 8.097099 2.182631 2.181891 1.095784 8.313915 6.826791 6.112379 6.138828 8.635168 8.647149 7.038059 4.341809 4.356189 7.821929 7.856956 8.941877 8.967794 2.514952 2.514131 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3487040 0.3458816 0.2205124</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= 236 236 236 236 236 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 12561 NPrTT= 64750 LenC2= 11506 LenP2D= 37752.</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= 242 RedAO= T EigKep= 4.46D-04 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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= 239 239 240 240 240 MxSgAt= 37 MxSgA2= 37.</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">-845.503902418671</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.614612811202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110710392531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.787751822717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.173139011515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.795476697375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007724874658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.813143825230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017667127855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.814709341914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001565516684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.814736844636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027502721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.814750643354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013798718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.814886530121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000135886767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.814886941671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000411550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.814886854681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000086989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.814887104288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000249607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.814887118978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.814887119612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.814887119673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.814887119690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-845.814887120</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">8.423099197295e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.128203106809e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.859485175587e+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=439654458.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197220 IEndB=      197220 NGot=   939524096 MDV=   507043971</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   507043971 LenY=   506984966</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=  29403 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">-6.09783401e-02 -6.36077567e-01 -2.71692258e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">8 6 6 6 6 6 6 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001516722 0.013318178 0.019357074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000192680 -0.002439741 0.000546269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005255148 -0.001164948 -0.002510801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005427936 -0.000393917 -0.002533681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000782196 -0.007418020 -0.009936663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001155976 -0.004162881 -0.005074437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002134869 -0.003623544 -0.004834669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000398053 -0.004666720 0.002386946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000893648 0.008121305 0.006727260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002549389 0.007799537 0.006775260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000867772 -0.001819718 -0.001010577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000552100 -0.001929648 -0.001080268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000411934 -0.004057825 -0.002991978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000224569 0.000563302 0.011488762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006260431 0.004572589 0.004802364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007159255 0.003289892 0.004555584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010430896 -0.005463688 -0.003591316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009125754 -0.007221883 -0.003878631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000242732 -0.001073540 -0.009527823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000699455 0.007347176 0.003617923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000840983 0.010047974 -0.004063481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000348739 0.004014571 -0.000260105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000091942 -0.001158587 0.001484729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000365199 0.000715450 0.000520971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000291673 0.000819054 0.000583842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000451443 -0.004744097 -0.003689900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001402636 -0.004577222 -0.003670729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000667442 -0.007990858 0.002086664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000309740 -0.003441222 -0.003163840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000151319 -0.001298597 -0.000599791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004285169 0.001859979 0.002297134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004617416 0.001064111 0.002154826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004256519 -0.002003077 -0.000890960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003814928 -0.002732795 -0.001006215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000027632 0.000476612 -0.005351931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000427700 0.004400655 0.002834711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000422441 0.004972141 -0.002552525</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.019357074</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004663432</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">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">-845.820747848808</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.821250638893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000502790085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.821242964758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007674135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.821254658666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011693908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.821387041834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000132383168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.821385963199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001078634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.821387688421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001725221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.821387740201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.821387771679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.821387772002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.821387772067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.821387772069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-845.821387772</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.413640762135e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.091067118031e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.841472458937e+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=439654458.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197220 IEndB=      197220 NGot=   939524096 MDV=   507043971</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   507043971 LenY=   506984966</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=  29403 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">
                  <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="242">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                     <array dataType="xsd:string" dictRef="x:label" size="242">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V 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>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.413640762135D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2825.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-19T18:12:04.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O C C C C C C 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.474620 -0.090767 0.197483 0.197168 -0.767136 0.286750 0.286640 0.421850 -0.370034 -0.370145 -0.406914 -0.406859 -0.386912 -0.422659 -0.246754 -0.246658 -0.247425 -0.247423 -0.235037 -0.222243 -0.250424 0.232783 0.245505 0.278662 0.278703 0.243451 0.243459 0.349327 0.232043 0.289333 0.232075 0.232059 0.230384 0.230387 0.226972 0.227700 0.229277</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                           <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>
                        </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="242">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="242">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="242">1.13236 0.85939 0.94338 0.93508 1.35164 1.11196 0.96905 0.54885 0.34539 0.27692 1.17443 0.81359 0.72558 0.72667 0.90272 0.90698 0.71390 0.03758 0.07906 0.02843 1.17437 0.81374 0.74702 0.45336 0.89470 0.85161 0.84550 -0.08436 -0.03767 0.13757 1.17437 0.81374 0.74671 0.45555 0.89699 0.85173 0.84386 -0.07289 -0.04918 0.14237 1.17419 0.81408 0.71689 0.73653 0.87276 0.92545 0.90647 0.16168 0.23816 0.20919 1.17437 0.81383 0.75091 0.43353 0.90846 0.85022 0.82837 -0.08205 -0.00690 0.04719 1.17437 0.81383 0.75084 0.43405 0.90047 0.85884 0.82796 -0.06802 -0.02400 0.05130 1.17441 0.81380 0.75233 0.43364 0.77275 0.88790 0.91808 0.21474 -0.17917 -0.20829 1.17438 0.81397 0.75267 0.55065 0.91057 0.86424 0.83986 -0.00662 0.22626 0.23795 1.17438 0.81397 0.75265 0.55056 0.90290 0.87265 0.83873 0.00940 0.21121 0.23855 1.17437 0.81402 0.75056 0.55193 0.91272 0.86566 0.84028 0.03128 0.22630 0.22851 1.17437 0.81401 0.75041 0.55308 0.90951 0.87015 0.83906 0.03767 0.21741 0.23085 1.17437 0.81397 0.75085 0.55350 0.76618 0.93363 0.91797 0.23601 0.12760 0.10318 1.17438 0.81403 0.75078 0.57021 0.75153 0.90506 0.95919 0.23897 0.01583 0.24263 1.17440 0.81413 0.75333 0.53476 0.93018 0.84869 0.82972 0.09979 0.10109 0.15596 1.17440 0.81413 0.75335 0.53533 0.92817 0.85241 0.82794 0.12867 0.07422 0.15297 1.17442 0.81413 0.75463 0.53828 0.93190 0.84889 0.82341 0.12487 0.10835 0.12795 1.17442 0.81413 0.75465 0.53866 0.92282 0.85870 0.82263 0.10605 0.12302 0.13144 1.17441 0.81413 0.75497 0.52312 0.75606 0.91209 0.93704 0.24914 -0.03670 0.14444 1.17442 0.81413 0.75425 0.52586 0.75337 0.92987 0.92005 0.25104 0.11084 -0.01670 1.17442 0.81417 0.75468 0.53924 0.75677 0.93003 0.91625 0.24849 0.10782 0.00620 0.51086 0.25390 0.50759 0.24620 0.51368 0.21184 0.51341 0.21040 0.51689 0.24729 0.51689 0.24698 0.48559 0.16585 0.51844 0.25533 0.51192 0.20279 0.51599 0.25617 0.51597 0.25596 0.51621 0.25600 0.51619 0.25608 0.51645 0.26085 0.51647 0.26056 0.51625 0.25792</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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O C C C C C C 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.474024 -0.108928 0.204166 0.196756 -0.755414 0.282066 0.280356 0.419812 -0.363928 -0.365003 -0.395625 -0.396532 -0.377262 -0.422621 -0.242037 -0.241604 -0.246828 -0.246521 -0.228700 -0.217127 -0.248066 0.235231 0.246209 0.274483 0.276186 0.235827 0.236133 0.348554 0.226231 0.285293 0.227840 0.228072 0.227789 0.227725 0.222696 0.222966 0.225830</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">-6.43693103e-02 -6.50339675e-01 -3.28619555e-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">-0.1636 -1.6530 -0.8353</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8593</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.3754 -112.9745 -115.4986</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0082 -0.0233 4.1475</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.7592 1.6417 -0.8825 0.0082 -0.0233 4.1475</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-13.4615 22.9589 -1.0949 4.2310 -31.3690 17.0076 -1.9298 1.8799 -21.8722 -4.0080</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2887.6596 -2985.0167 -891.1233 -24.2656 36.6660 24.5626 50.4138 21.6077 -40.5263 -1078.9788 -717.8834 -641.7987 58.1485 -0.4059 6.9755</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">-845.8213878</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.198E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.79E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.5644521,1.2205545,-0.6561024,0.0060929,-0.0172993,3.0835571</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H16O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0643693 -0.6503397 -0.3286196</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="0.09966385"
                        y3="0.41913022"
                        z3="2.24444934">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000017094 -0.000239038 -0.001418241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000213420 0.000269558 0.002206848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000336168 -0.000245953 -0.000283413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000087703 -0.000300967 -0.000319841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000017147 0.000130428 0.000335377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000095185 -0.000123412 -0.000096255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000087845 -0.000170667 -0.000095059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000073527 0.000370952 -0.000126796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000387559 0.000056372 0.000032574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000372082 0.000140150 0.000060342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000208888 0.000055808 -0.000045093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000203271 0.000092843 -0.000037892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000047283 0.000213122 -0.000129418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000176797 -0.000103627 -0.000147904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000003887 -0.000006129 -0.000010881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000005917 -0.000013074 -0.000010152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000032523 0.000054038 -0.000005765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000023576 0.000061947 -0.000009083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000037670 -0.000176076 0.000057654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000018057 -0.000055284 0.000123911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002287 -0.000032599 0.000015122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002233 -0.000026119 -0.000080202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000017099 -0.000009452 -0.000155504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000069552 0.000083274 0.000045031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000071951 0.000064379 0.000028398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000004652 -0.000066968 -0.000025121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000015118 -0.000068529 -0.000025002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000012451 0.000059456 -0.000017533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000061252 -0.000139988 -0.000041933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000054245 0.000009812 0.000119239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000048361 0.000029950 0.000040366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000053516 0.000023722 0.000035315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000073087 -0.000018938 0.000018177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000067601 -0.000036011 0.000016652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000002965 -0.000023784 -0.000069490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000007346 0.000053914 0.000033386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000005805 0.000086888 -0.000017816</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.0497252"
                        y3="0.16110659"
                        z3="0.77623087"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.30311763"
                        y3="-0.49086943"
                        z3="0.43888107"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.24552236"
                        y3="-0.7278053"
                        z3="0.39344363"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.19755746"
                        y3="-2.11001064"
                        z3="-1.20984504"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.41550713"
                        y3="-1.55792899"
                        z3="-0.48818887"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.12655351"
                        y3="-1.79251414"
                        z3="-0.53505375"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.16431319"
                        y3="1.55198319"
                        z3="0.11353407"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.47082561"
                        y3="0.01584383"
                        z3="1.06745009"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.50771321"
                        y3="-0.44780797"
                        z3="0.98011873"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.69593627"
                        y3="-2.10821315"
                        z3="-0.75526202"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.27415271"
                        y3="-2.56642922"
                        z3="-0.84811378"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.20867844"
                        y3="1.65167377"
                        z3="-1.29991072"/>
                  <atom elementType="C"
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                        x3="0.21905028"
                        y3="2.73400356"
                        z3="0.88928244"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.73796485"
                        y3="-0.53112257"
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                        id="a16"
                        x3="3.64220205"
                        y3="-1.21650309"
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                        x3="-3.85229468"
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                        z3="-0.12870728"/>
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                        x3="3.52499611"
                        y3="-2.28574754"
                        z3="-0.26410638"/>
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                        x3="0.30398576"
                        y3="2.91158908"
                        z3="-1.92779397"/>
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                        id="a20"
                        x3="0.31590341"
                        y3="3.99662355"
                        z3="0.25900684"/>
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                        id="a21"
                        x3="0.35801045"
                        y3="4.09205183"
                        z3="-1.14959829"/>
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                        x3="-0.17955009"
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                        x3="-2.36466928"
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                        z3="1.77711082"/>
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                        x3="2.57880494"
                        y3="0.38037787"
                        z3="1.69223017"/>
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                        x3="-2.78028734"
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                        z3="-1.46310331"/>
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                        z3="-1.55768371"/>
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                        y3="2.6524622"
                        z3="1.97838312"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.63032819"
                        y3="-0.12853145"
                        z3="1.28090223"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.61018017"
                        y3="-0.98772675"
                        z3="1.11614426"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.83225748"
                        y3="-2.04087335"
                        z3="-0.34918205"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.39966404"
                        y3="-2.89407904"
                        z3="-0.51966205"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.33742786"
                        y3="2.97374034"
                        z3="-3.02142989"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.35857954"
                        y3="4.90493488"
                        z3="0.87103713"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.43305038"
                        y3="5.0708416"
                        z3="-1.63650851"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.21339999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H16O/c21-20(17-10-2-1-3-11-17)18-12-6-4-8-15(18)14-16-9-5-7-13-19(16)20/h1-13,21H,14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,15,16,11,12,13,14,9,10,5,6,7,8,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3/rA:37OCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s3s5;s4s5;s2;s3;s4;s6;s7;s8;s8;s9;s10;s11s15;s12s16;s13;s14;s19s20;s5;s5;s9;s10;s11;s12;s1;s13;s14;s15;s16;s17;s18;s19;s20;s21;/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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000260375</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Feb-2018</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">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H16O)]</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="0.09966"
                        y3="0.41913"
                        z3="2.24445"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.04973"
                        y3="0.16111"
                        z3="0.77623"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.30312"
                        y3="-0.49087"
                        z3="0.43888"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.24552"
                        y3="-0.72781"
                        z3="0.39344"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.19756"
                        y3="-2.11001"
                        z3="-1.20985"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.41551"
                        y3="-1.55793"
                        z3="-0.48819"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.12655"
                        y3="-1.79251"
                        z3="-0.53505"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.16431"
                        y3="1.55198"
                        z3="0.11353"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.47083"
                        y3="0.01584"
                        z3="1.06745"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.50771"
                        y3="-0.44781"
                        z3="0.98012"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.69594"
                        y3="-2.10821"
                        z3="-0.75526"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.27415"
                        y3="-2.56643"
                        z3="-0.84811"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.20868"
                        y3="1.65167"
                        z3="-1.29991"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.21905"
                        y3="2.7340"
                        z3="0.88928"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.73797"
                        y3="-0.53112"
                        z3="0.78927"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.6422"
                        y3="-1.2165"
                        z3="0.65706"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.8523"
                        y3="-1.60335"
                        z3="-0.12871"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.5250"
                        y3="-2.28575"
                        z3="-0.26411"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.30399"
                        y3="2.91159"
                        z3="-1.92779"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.3159"
                        y3="3.99662"
                        z3="0.25901"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.35801"
                        y3="4.09205"
                        z3="-1.1496"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.30063"
                        y3="-3.20504"
                        z3="-1.33205"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.17955"
                        y3="-1.70123"
                        z3="-2.24388"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.36467"
                        y3="0.84223"
                        z3="1.77711"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.57881"
                        y3="0.38038"
                        z3="1.69223"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.78029"
                        y3="-2.94231"
                        z3="-1.4631"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.17885"
                        y3="-3.39787"
                        z3="-1.55768"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.0282"
                        y3="-0.45956"
                        z3="2.69766"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.17258"
                        y3="0.74583"
                        z3="-1.9153"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.18731"
                        y3="2.65246"
                        z3="1.97838"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.63033"
                        y3="-0.12853"
                        z3="1.2809"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.61018"
                        y3="-0.98773"
                        z3="1.11614"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.83226"
                        y3="-2.04087"
                        z3="-0.34918"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.39966"
                        y3="-2.89408"
                        z3="-0.51966"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.33743"
                        y3="2.97374"
                        z3="-3.02143"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.35858"
                        y3="4.90494"
                        z3="0.87104"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.43305"
                        y3="5.07084"
                        z3="-1.63651"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
               </bondArray>
               <formula concise="C20H16O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.21339999999987</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/C20H16O/c21-20(17-10-2-1-3-11-17)18-12-6-4-8-15(18)14-16-9-5-7-13-19(16)20/h1-13,21H,14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,15,16,11,12,13,14,9,10,5,6,7,8,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3/rA:37OCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s3s5;s4s5;s2;s3;s4;s6;s7;s8;s8;s9;s10;s11s15;s12s16;s13;s14;s19s20;s5;s5;s9;s10;s11;s12;s1;s13;s14;s15;s16;s17;s18;s19;s20;s21;/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-26849.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=000260375-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">000260375</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 12 12 12 12 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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">0.002151 0.000282 0.133754 0.028499</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.916008e-05</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">1562.4091868254</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">568</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">72</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">72</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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="0.099664"
                                 y3="0.41913"
                                 z3="2.244449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.049725"
                                 y3="0.161107"
                                 z3="0.776231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.303118"
                                 y3="-0.490869"
                                 z3="0.438881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.245522"
                                 y3="-0.727805"
                                 z3="0.393444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.197557"
                                 y3="-2.110011"
                                 z3="-1.209845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.415507"
                                 y3="-1.557929"
                                 z3="-0.488189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.126554"
                                 y3="-1.792514"
                                 z3="-0.535054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.164313"
                                 y3="1.551983"
                                 z3="0.113534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.470826"
                                 y3="0.015844"
                                 z3="1.06745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.507713"
                                 y3="-0.447808"
                                 z3="0.980119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.695936"
                                 y3="-2.108213"
                                 z3="-0.755262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.274153"
                                 y3="-2.566429"
                                 z3="-0.848114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.208678"
                                 y3="1.651674"
                                 z3="-1.299911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.21905"
                                 y3="2.734004"
                                 z3="0.889282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.737965"
                                 y3="-0.531123"
                                 z3="0.789271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.642202"
                                 y3="-1.216503"
                                 z3="0.657057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.852295"
                                 y3="-1.603352"
                                 z3="-0.128707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.524996"
                                 y3="-2.285748"
                                 z3="-0.264106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.303986"
                                 y3="2.911589"
                                 z3="-1.927794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.315903"
                                 y3="3.996624"
                                 z3="0.259007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.35801"
                                 y3="4.092052"
                                 z3="-1.149598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.300633"
                                 y3="-3.205038"
                                 z3="-1.332055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.17955"
                                 y3="-1.701226"
                                 z3="-2.243881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.364669"
                                 y3="0.842231"
                                 z3="1.777111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.578805"
                                 y3="0.380378"
                                 z3="1.69223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.780287"
                                 y3="-2.942305"
                                 z3="-1.463103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.178849"
                                 y3="-3.397875"
                                 z3="-1.557684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.028204"
                                 y3="-0.459564"
                                 z3="2.697656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.172584"
                                 y3="0.745829"
                                 z3="-1.915301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.187314"
                                 y3="2.652462"
                                 z3="1.978383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.630328"
                                 y3="-0.128531"
                                 z3="1.280902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.61018"
                                 y3="-0.987727"
                                 z3="1.116144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.832257"
                                 y3="-2.040873"
                                 z3="-0.349182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.399664"
                                 y3="-2.894079"
                                 z3="-0.519662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.337428"
                                 y3="2.97374"
                                 z3="-3.02143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.35858"
                                 y3="4.904935"
                                 z3="0.871037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.43305"
                                 y3="5.070842"
                                 z3="-1.636509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                        </bondArray>
                        <formula concise="C20H16O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.21339999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H16O/c21-20(17-10-2-1-3-11-17)18-12-6-4-8-15(18)14-16-9-5-7-13-19(16)20/h1-13,21H,14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,15,16,11,12,13,14,9,10,5,6,7,8,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3/rA:37OCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s3s5;s4s5;s2;s3;s4;s6;s7;s8;s8;s9;s10;s11s15;s12s16;s13;s14;s19s20;s5;s5;s9;s10;s11;s12;s1;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 1.491554 0.000000 2.460888 1.539176 0.000000 2.460624 1.538383 2.560033 0.000000 4.291508 3.027148 2.561676 2.561934 0.000000 3.697542 2.588580 1.417994 2.923604 1.519534 0.000000 3.697500 2.587598 2.923377 1.417698 1.519677 2.553292 0.000000 2.414194 1.544938 2.536227 2.538660 3.910560 3.539697 3.540090 0.000000 2.855763 2.541473 1.419648 3.849486 3.856564 2.451626 4.333511 3.195878 0.000000 2.854612 2.540483 3.849315 1.419758 3.857116 4.333584 2.451853 3.200259 5.000845 0.000000 4.816753 3.877362 2.445756 4.331298 2.539399 1.419027 3.841821 4.725766 2.807948 5.731183 0.000000 4.817251 3.876342 4.331417 2.445421 2.539393 3.841902 1.419132 4.726257 5.731697 2.808121 4.992030 0.000000 3.754136 2.560746 3.146334 3.099099 3.784628 3.687604 3.645536 1.417651 3.931931 3.859005 4.782277 4.718337 0.000000 2.685027 2.580940 3.594393 3.644670 5.295694 4.794778 4.831321 1.414904 3.828259 3.920479 5.886318 5.944458 2.442153 0.000000 4.212828 3.850448 2.460259 5.003050 4.361633 2.842542 5.196969 4.474788 1.407905 6.249149 2.441028 6.555079 4.970440 5.131182 0.000000 4.212444 3.849403 5.003033 2.460161 4.362044 5.196978 2.842781 4.478353 6.249497 1.407951 6.554524 2.441188 4.883160 5.232438 7.413103 0.000000 5.033913 4.376984 2.838675 5.198746 3.844824 2.463580 4.998984 5.113508 2.441525 6.558542 1.408766 6.243271 5.334643 6.035297 1.416132 7.545499 0.000000 5.034095 4.375718 5.198699 2.838232 3.844829 4.998850 2.463578 5.115172 6.558982 2.441513 6.242816 1.408707 5.251109 6.120253 7.545788 1.416179 7.410022 0.000000 4.864330 3.865430 4.445296 4.418125 5.097398 5.000571 4.974427 2.456635 5.005638 4.959629 5.964292 5.920806 1.410924 2.823945 5.964233 5.904768 6.395004 6.336803 0.000000 4.097219 3.879377 4.774011 4.816897 6.301758 5.865931 5.899306 2.453653 4.926058 5.007695 6.882510 6.937876 2.817892 1.414509 6.100452 6.196725 6.991704 7.073904 2.441217 0.000000 5.007660 4.388187 5.126966 5.138062 6.227188 5.958616 5.966275 2.843408 5.434435 5.455937 6.922815 6.935262 2.449559 2.453698 6.473791 6.498513 7.155873 7.175669 1.414921 1.412462 0.000000 5.107466 3.987299 3.392330 3.391847 1.106636 2.160561 2.160393 4.993511 4.565243 4.564567 2.696886 2.696580 4.883450 6.362125 4.844079 4.843221 4.077714 4.076892 6.175240 7.401049 7.329026 0.000000 4.971818 3.555549 3.150330 3.151803 1.112052 2.151878 2.152750 4.032247 4.377578 4.380253 2.951919 2.952524 3.504817 5.444893 4.819903 4.822467 4.239410 4.240853 4.648847 6.243029 5.920177 1.762821 0.000000 2.543690 2.700924 2.166773 4.172892 4.725888 3.434132 4.947386 3.109178 1.094442 5.102892 3.902278 6.326882 4.092112 3.323048 2.178961 6.447899 3.438902 6.974165 5.013011 4.409116 5.151693 5.505229 5.235675 0.000000 2.540194 2.698774 4.171245 2.166231 4.725702 4.946290 3.433844 3.113633 5.101177 1.094554 6.325045 3.902542 4.023258 3.428225 6.445755 2.180006 6.972090 3.439587 4.968541 4.500232 5.175369 5.503878 5.237802 4.965727 0.000000 5.774020 4.759701 3.436439 4.955594 2.725316 2.174759 4.176925 5.599561 3.905139 6.336781 1.097207 5.105571 5.483173 6.837413 3.435715 6.980103 2.173156 6.451764 6.633005 7.791071 7.709045 2.496975 2.985586 4.999444 7.050973 0.000000 5.774838 4.758853 4.955911 3.436171 2.725232 4.177154 2.174921 5.599323 6.337530 3.905316 5.105941 1.097212 5.426414 6.886828 6.981057 3.435821 6.452673 2.173081 6.592528 7.838976 7.718873 2.497184 2.985219 7.052866 4.999710 4.980916 0.000000 0.991265 2.019299 2.622110 2.619773 4.247765 3.666104 3.665180 3.277580 3.021380 3.016295 4.696980 4.696345 4.524427 3.674985 4.222687 4.218766 4.935063 4.933005 5.730228 5.087965 5.968865 4.887160 5.099380 2.875398 2.867394 5.600316 5.600613 0.000000 4.173197 2.757053 3.041265 2.941615 2.964877 3.141016 3.042750 2.183145 4.051827 3.906540 4.209472 4.065284 1.095702 3.438122 4.923181 4.744051 4.991014 4.812024 2.169779 3.913544 3.437716 4.021624 2.494001 4.481166 4.351751 4.746184 4.617713 4.770030 0.000000 2.250832 2.769648 3.804206 3.880469 5.744047 5.136186 5.192047 2.165466 3.853214 3.999057 6.200804 6.291328 3.427717 1.092610 5.192015 5.352667 6.234599 6.368265 3.916501 2.186221 3.447582 6.745917 6.075912 3.135293 3.311114 7.207767 7.285366 3.198027 4.335463 0.000000 4.858105 4.716087 3.451176 5.972631 5.457064 3.938012 6.261647 5.213009 2.174823 7.151506 3.436128 7.625478 5.765909 5.644815 1.095488 8.367056 2.183444 8.576126 6.624614 6.521225 6.971669 5.919349 5.891255 2.514322 7.238769 4.343908 8.069143 4.880440 5.835082 5.606253 0.000000 4.857682 4.715200 5.972658 3.451200 5.457479 6.261623 3.938247 5.217383 7.151935 2.174944 7.624761 3.436223 5.672476 5.760622 8.367010 1.095482 8.575671 2.183477 6.558470 6.634701 7.001335 5.918296 5.894096 7.241142 2.515963 8.067955 4.343908 4.875925 5.646869 5.792769 9.281829 0.000000 6.091172 5.472570 3.934257 6.262191 4.714442 3.453511 5.966880 6.171583 3.437046 7.627585 2.175616 7.143263 6.320587 7.060379 2.184696 8.573713 1.095609 8.361273 7.307523 7.957689 8.074175 4.780893 5.035169 4.349989 8.059383 2.502795 7.242758 5.950449 5.938592 7.255415 2.520913 9.613320 0.000000 6.091606 5.471332 6.262264 3.933843 4.714399 5.966783 3.453539 6.173055 7.628251 3.437014 7.142873 2.175553 6.231936 7.151082 8.574256 2.184646 8.361438 1.095637 7.243148 8.047684 8.095543 4.780112 5.036371 8.061723 4.350869 7.241830 2.502662 5.948753 5.750212 7.399205 9.614106 2.520785 9.272831 0.000000 5.857648 4.734544 5.164171 5.117366 5.423336 5.479609 5.433412 3.446645 5.775325 5.694692 6.337433 6.258409 2.174411 3.919841 6.588956 6.481584 6.846269 6.739855 1.095911 3.436280 2.180550 6.437267 4.767301 5.905138 5.828198 6.866449 6.791970 6.677660 2.492846 5.012373 7.267238 7.146268 7.681985 7.562533 0.000000 4.698483 4.754817 5.662393 5.722108 7.338176 6.838384 6.886414 3.442940 5.652197 5.769101 7.820432 7.902290 3.913974 2.175487 6.807282 6.949818 7.815930 7.938555 3.436548 1.096098 2.178014 8.429700 7.323501 4.974195 5.106405 8.768117 8.840176 5.676578 5.009634 2.515787 7.098801 7.270464 8.756596 8.893201 4.345257 0.000000 6.067240 5.483954 6.184994 6.197187 7.221105 6.976848 6.985686 3.939193 6.426266 6.450307 7.880735 7.895514 3.443015 3.447641 7.393496 7.422251 8.073569 8.097100 2.182631 2.181891 1.095784 8.313914 6.826792 6.112380 6.138829 8.635168 8.647150 7.038059 4.341809 4.356190 7.821928 7.856957 8.941877 8.967795 2.514953 2.514132 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H16O</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="0.27399"
                                 y3="-0.345469"
                                 z3="2.227123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.099198"
                                 y3="-0.129636"
                                 z3="0.761654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.641733"
                                 y3="1.265526"
                                 z3="0.403546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.391352"
                                 y3="-0.290162"
                                 z3="0.41653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.309395"
                                 y3="1.696057"
                                 z3="-1.199553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.022714"
                                 y3="2.120765"
                                 z3="-0.511759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.04941"
                                 y3="0.567807"
                                 z3="-0.500376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.942331"
                                 y3="-1.232409"
                                 z3="0.08353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.858436"
                                 y3="1.688983"
                                 z3="0.999965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.113533"
                                 y3="-1.349304"
                                 z3="1.026764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.537392"
                                 y3="3.392457"
                                 z3="-0.799366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.424822"
                                 y3="0.355882"
                                 z3="-0.778341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.942363"
                                 y3="-1.343028"
                                 z3="-1.329799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.723354"
                                 y3="-2.133745"
                                 z3="0.844812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.410761"
                                 y3="2.949164"
                                 z3="0.7015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.476026"
                                 y3="-1.556218"
                                 z3="0.738448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.744457"
                                 y3="3.809563"
                                 z3="-0.204691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.138272"
                                 y3="-0.696076"
                                 z3="-0.171029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.711658"
                                 y3="-2.336347"
                                 z3="-1.971832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.493292"
                                 y3="-3.130112"
                                 z3="0.200385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.492209"
                                 y3="-3.236042"
                                 z3="-1.208098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.979706"
                                 y3="2.569669"
                                 z3="-1.309689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.070891"
                                 y3="1.378252"
                                 z3="-2.238194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.358777"
                                 y3="1.013626"
                                 z3="1.700932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.586166"
                                 y3="-2.002175"
                                 z3="1.729396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.015859"
                                 y3="4.058685"
                                 z3="-1.49794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.936561"
                                 y3="1.027591"
                                 z3="-1.478916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.258492"
                                 y3="0.35076"
                                 z3="2.690085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.339007"
                                 y3="-0.656367"
                                 z3="-1.933969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.718325"
                                 y3="-2.046699"
                                 z3="1.933937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.351269"
                                 y3="3.261545"
                                 z3="1.168358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.020111"
                                 y3="-2.378747"
                                 z3="1.215416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.161625"
                                 y3="4.794777"
                                 z3="-0.440663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.199528"
                                 y3="-0.844117"
                                 z3="-0.39959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.702167"
                                 y3="-2.410331"
                                 z3="-3.065202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.093404"
                                 y3="-3.823069"
                                 z3="0.801307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.08914"
                                 y3="-4.008395"
                                 z3="-1.705981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                        </bondArray>
                        <formula concise="C20H16O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.21339999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H16O/c21-20(17-10-2-1-3-11-17)18-12-6-4-8-15(18)14-16-9-5-7-13-19(16)20/h1-13,21H,14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,15,16,11,12,13,14,9,10,5,6,7,8,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3/rA:37OCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s3s5;s4s5;s2;s3;s4;s6;s7;s8;s8;s9;s10;s11s15;s12s16;s13;s14;s19s20;s5;s5;s9;s10;s11;s12;s1;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3487040 0.3458816 0.2205124</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= 12561 NPrTT= 64750 LenC2= 11506 LenP2D= 37752.</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= 242 RedAO= T EigKep= 4.46D-04 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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= 237 238 238 239 239 MxSgAt= 37 MxSgA2= 37.</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">-845.529378750344</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.625790314685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096411564340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.783195936863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.157405622178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.795840646123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012644709261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.819026764403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023186118279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.821185640231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002158875828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.821226258672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040618442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.821244302575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018043902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.821320345750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076043175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.821320790895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000445145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.821320736988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000053907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.821321044547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000307558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.821321067511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.821321068360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.821321068520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.821321068547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-845.821321069</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">8.413644410695e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.091067510616e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.841472561652e+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=439654858.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197620 IEndB=      197620 NGot=   939524096 MDV=   507043571</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   507043571 LenY=   506984566</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=  29403 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=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 939523480 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=439468169.</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= 29403 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 3.95D+02 6.63D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 6.37D+01 1.20D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 3.21D-01 6.93D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.09D-04 1.08D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 4.31D-08 2.20D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 4.96D-12 1.62D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 2.04D-15 4.55D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 547 with 114 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 205.77 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">226.021 0.136 223.702 18.175 -21.622 167.578</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">401.224 -15.562 402.900 67.782 -80.850 362.919</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">PT3901.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-19T18:28:29.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-18.76327 -9.97457 -9.91897 -9.91880 -9.91408 -9.91405 -9.91254 -9.91149 -9.90697 -9.90671 -9.90521 -9.90500 -9.90446 -9.90426 -9.90179 -9.90164 -9.90063 -9.89970 -9.89953 -9.89914 -9.89391 -0.93366 -0.79656 -0.77444 -0.76995 -0.72290 -0.71122 -0.67730 -0.67137 -0.66922 -0.66678 -0.62978 -0.59497 -0.55814 -0.54994 -0.53803 -0.53298 -0.52267 -0.49617 -0.46754 -0.46704 -0.45353 -0.43115 -0.41409 -0.40790 -0.40438 -0.40248 -0.39857 -0.38622 -0.37755 -0.37535 -0.37266 -0.36496 -0.35956 -0.35278 -0.33128 -0.32775 -0.31739 -0.31522 -0.30974 -0.30527 -0.29987 -0.29290 -0.28948 -0.27187 -0.24761 -0.22588 -0.22284 -0.21965 -0.21646 -0.21445 -0.20523</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="170">-0.04971 -0.04419 -0.03761 -0.03631 -0.02680 -0.02015 0.05458 0.07354 0.08778 0.09151 0.09699 0.10236 0.10875 0.10886 0.12338 0.13050 0.13116 0.13293 0.13588 0.14243 0.14419 0.15399 0.15591 0.16509 0.18034 0.18400 0.18685 0.19126 0.20252 0.21162 0.21825 0.22528 0.22778 0.22879 0.24597 0.24758 0.25306 0.26061 0.26494 0.27518 0.27964 0.28088 0.28828 0.28992 0.29192 0.31030 0.31280 0.32677 0.32910 0.33594 0.33793 0.34323 0.34443 0.35355 0.35710 0.36013 0.36654 0.36991 0.37333 0.37505 0.37610 0.38649 0.38791 0.38818 0.39821 0.40101 0.40496 0.41296 0.41806 0.42127 0.42772 0.43832 0.44834 0.44945 0.45521 0.46078 0.46310 0.47433 0.48217 0.49104 0.49865 0.50558 0.51101 0.52797 0.53874 0.54487 0.55073 0.56801 0.57363 0.58603 0.59769 0.60505 0.62533 0.63236 0.63280 0.63629 0.63909 0.65608 0.67333 0.68139 0.69614 0.70625 0.71496 0.72549 0.75045 0.76204 0.76580 0.77045 0.77652 0.84326 0.85196 0.89333 0.89661 0.90859 0.92098 0.93678 0.94718 0.95056 0.95640 0.96387 0.97782 0.98022 1.00734 1.01474 1.02319 1.03847 1.06702 1.08150 1.08626 1.11873 1.13659 1.15317 1.16576 1.18346 1.20644 1.23109 1.27005 1.27157 1.28639 1.29874 1.30473 1.33839 1.40033 1.42258 1.46588 1.49336 1.50356 1.53167 1.78951 22.27229 22.39512 22.40709 22.54343 22.56427 22.56714 22.57916 22.58848 22.59438 22.66428 22.67036 22.68877 22.69423 22.69868 22.72396 22.73189 22.75797 22.78708 22.79586 22.81288 41.56608</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">O C C C C C C 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.473910 -0.109593 0.204390 0.197113 -0.755337 0.282082 0.280437 0.419963 -0.363990 -0.365081 -0.395595 -0.396547 -0.377371 -0.422747 -0.242006 -0.241659 -0.246831 -0.246519 -0.228663 -0.217100 -0.248068 0.235182 0.246157 0.274538 0.276160 0.235803 0.236137 0.348550 0.226256 0.285347 0.227814 0.228076 0.227788 0.227721 0.222689 0.222977 0.225835</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.125360 -0.109593 0.204390 0.197113 -0.273998 0.282082 0.280437 0.419963 -0.089452 -0.088922 -0.159791 -0.160410 -0.151114 -0.137400 -0.014192 -0.013583 -0.019043 -0.018798 -0.005974 0.005878 -0.022233</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">-4.01734379e-01 5.19534795e-01 -3.21661401e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.26021270e+02 1.36443983e-01 2.23702023e+02 1.81751628e+01 -2.16220169e+01 1.67578489e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
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                     </module>
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                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="37">8 6 6 6 6 6 6 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</array>
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                     </list>
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                             dataType="xsd:double"
                             dictRef="cc:molmass">272.12012</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">5175.56762 5217.80094 8184.30612</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.98797 -0.15449 0.0073 0.15455 0.98795 -0.00865 -0.00587 0.00968 0.99994</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
                            size="3">0.34870 0.34588 0.22051</array>
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               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.295496</scalar>
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                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.310994</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.311938</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.252981</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-845.525825</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-845.510327</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-845.509383</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-845.568340</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">195.152</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">66.030</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">124.085</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.702</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">33.757</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">193.374</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">60.069</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">47.626</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.977</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.970</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.224</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.607</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.939</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.225</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.627</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.874</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.384</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.638</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.838</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.124</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.641</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.830</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.071</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.655</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.785</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.829</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.666</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.752</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.684</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.675</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.422</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.694</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.669</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.598</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.742</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.534</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.764</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.475</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.972</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.470</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.789</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.410</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.808</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.362</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.798</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.811</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.176440e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.246596</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.988489</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.487326</scalar>
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                  </module>
               </property>
               <property>
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                             dataType="xsd:string"
                             dictRef="g:irspectrum">000260375</scalar>
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               </property>
               <property dictRef="cc:forces">
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               </property>
               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.0211 1.3205 -0.8176</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8587</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-114.1541 -114.0546 -115.5856</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.2684 2.8112 -3.0388</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.4440 0.5435 -0.9875 -1.2684 2.8112 -3.0388</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-28.4142 15.8461 3.3394 26.4377 -11.0179 5.4753 1.3931 -2.9883 -7.3552 19.2026</array>
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                  </list>
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</module>
