<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000297672</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Apr-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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="0.7065"
                        y3="-0.73272"
                        z3="-0.00035"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.09567"
                        y3="0.68195"
                        z3="-0.00035"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.74357"
                        y3="-1.70704"
                        z3="-0.00001"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.63345"
                        y3="-1.22743"
                        z3="-0.00061"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.47449"
                        y3="1.02395"
                        z3="0.00089"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.13733"
                        y3="-1.31267"
                        z3="0.00103"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.86024"
                        y3="-0.39117"
                        z3="-0.00003"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.48913"
                        y3="-0.0070"
                        z3="0.00164"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.89321"
                        y3="-2.59636"
                        z3="-0.00112"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.45574"
                        y3="-3.09611"
                        z3="-0.00052"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.17246"
                        y3="1.76098"
                        z3="-0.00174"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.14958"
                        y3="-3.53955"
                        z3="-0.00117"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.88944"
                        y3="2.38179"
                        z3="0.00122"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.58686"
                        y3="3.08103"
                        z3="-0.00147"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.95993"
                        y3="3.40212"
                        z3="0.00013"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.4618"
                        y3="-0.02945"
                        z3="1.21623"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.4641"
                        y3="-0.03103"
                        z3="-1.2156"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.65239"
                        y3="0.70165"
                        z3="1.21217"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.65467"
                        y3="0.7001"
                        z3="-1.21024"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.24925"
                        y3="1.06791"
                        z3="0.00129"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.88874"
                        y3="-2.10214"
                        z3="0.0014"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.53412"
                        y3="0.30183"
                        z3="0.00258"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.92556"
                        y3="-2.95026"
                        z3="-0.0014"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.27947"
                        y3="-3.80902"
                        z3="-0.00036"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.90007"
                        y3="1.57528"
                        z3="-0.00321"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.08277"
                        y3="-4.60298"
                        z3="-0.00162"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.95478"
                        y3="2.60866"
                        z3="0.00231"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.14966"
                        y3="3.88343"
                        z3="-0.00252"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.27249"
                        y3="4.4442"
                        z3="0.00039"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.99542"
                        y3="-0.3166"
                        z3="2.15758"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.99951"
                        y3="-0.3194"
                        z3="-2.15747"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.11735"
                        y3="0.98453"
                        z3="2.15534"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.12141"
                        y3="0.98177"
                        z3="-2.15289"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.17706"
                        y3="1.63645"
                        z3="0.0018"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
               </bondArray>
               <formula concise="C20H14"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.21399999999988</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/C20H14/c1-2-7-15(8-3-1)19-12-6-10-17-14-13-16-9-4-5-11-18(16)20(17)19/h1-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,15,14,12,16,17,13,10,11,9,8,6,7,5,3,2,4,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5s6;s4;s3;s2;s9s10;s5;s11;s13s14;s7;s7;s16;s17;s18s19;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/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-3105.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=000297672.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">000297672</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">2 3 4 5 11 6 10 7 9 8 13 8 21 16 17 22 12 23 12 24 14 25 26 15 27 15 28 29 18 30 19 31 20 32 20 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.4672 1.423 1.4284 1.4206 1.4201 1.4485 1.4186 1.4847 1.3934 1.4465 1.4198 1.3522 1.0899 1.4043 1.4043 1.0897 1.4061 1.0913 1.3794 1.0894 1.3836 1.0885 1.0885 1.3802 1.0892 1.4101 1.0892 1.0879 1.3972 1.0891 1.3972 1.0891 1.3988 1.0889 1.3988 1.0889 1.0882</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">2 2 3 1 1 5 1 1 6 1 1 7 2 2 8 3 3 8 4 4 16 5 5 6 4 4 12 3 3 12 2 2 14 9 9 10 5 5 15 11 11 15 13 13 14 7 7 18 7 7 19 16 16 20 17 17 20 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">3 4 4 5 11 11 6 10 10 7 9 9 8 13 13 8 21 21 16 17 17 6 22 22 12 23 23 12 24 24 14 25 25 10 26 26 15 27 27 15 28 28 14 29 29 18 30 30 19 31 31 20 32 32 20 33 33 19 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">117.8316 125.6457 116.5227 119.3118 124.0687 116.6195 120.9877 121.5061 117.5062 125.4549 121.0084 113.5367 120.6128 120.9234 118.4638 120.8794 117.7858 121.3348 119.9597 119.9621 119.964 120.3767 118.0787 121.5445 121.385 119.6666 118.9484 120.4593 119.1681 120.3726 122.0217 120.7268 117.2516 119.1184 119.8044 121.0772 120.6738 119.0154 120.3108 120.5908 120.0229 119.3863 119.1708 120.9708 119.8584 119.8227 119.819 120.3578 119.8227 119.8192 120.3576 120.2084 119.82 119.9714 120.2084 119.8202 119.9713 119.9697 120.0151 120.0151</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="92">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">3 3 4 4 2 2 4 4 2 2 3 3 1 1 11 11 1 1 5 5 1 1 10 10 1 1 6 6 1 1 9 9 1 1 7 7 2 2 13 13 2 2 8 8 3 3 21 21 4 4 17 17 4 4 16 16 4 4 23 23 3 3 24 24 2 2 25 25 5 5 27 27 11 11 28 28 7 7 30 30 7 7 31 31 16 16 32 32 17 17 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 1 1 1 1 1 1 1 1 1 1 1 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 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 6 6 6 6 10 10 10 10 7 7 7 7 9 9 9 9 8 8 8 8 13 13 13 13 8 8 8 8 16 16 16 16 17 17 17 17 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">5 11 5 11 6 10 6 10 7 9 7 9 8 13 8 13 14 25 14 25 8 21 8 21 12 24 12 24 16 17 16 17 12 23 12 23 6 22 6 22 15 27 15 27 5 22 5 22 18 30 18 30 19 31 19 31 10 26 10 26 9 26 9 26 15 28 15 28 14 29 14 29 13 29 13 29 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">-0.0423 179.9478 179.9556 -0.0544 0.0328 -179.9746 -179.9653 0.0274 -0.0432 179.9744 179.9546 -0.0277 0.0235 -179.9859 -179.9673 0.0232 179.9892 -0.0187 -0.0204 179.9716 -0.0032 179.9911 -179.9961 -0.0018 -0.0093 179.9924 179.9836 -0.0147 -91.8523 92.0329 88.1312 -87.9836 0.0102 -179.9943 -179.9741 0.0214 0.0068 179.9992 -179.984 0.0084 -0.0106 179.9922 179.9802 -0.017 -0.0173 179.9906 179.9887 -0.0034 -176.8495 3.4171 -0.7347 179.5319 176.8502 -3.4163 0.7355 -179.531 0.0092 -179.9964 -179.9864 0.008 -0.0096 179.9961 179.9887 -0.0056 0.0046 -179.9971 -179.9877 0.0106 -0.0061 179.9991 179.9911 -0.0037 0.0092 -179.996 -179.9891 0.0057 0.3175 -179.8285 -179.9506 -0.0966 -0.3191 179.8277 179.9488 0.0957 0.0992 179.9378 -179.7545 0.0841 -0.0984 -179.937 179.7545 -0.0841</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">199</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 11026 NPrTT= 57078 LenC2= 10081 LenP2D= 33495.</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= 228 RedAO= T EigKep= 2.79D-04 NBF= 228</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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 4 out of a maximum of 199</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="96">0.00968 0.01482 0.01547 0.01611 0.01621 0.01707 0.01715 0.01735 0.01770 0.01949 0.01987 0.02005 0.02027 0.02032 0.02046 0.02070 0.02075 0.02078 0.02085 0.02102 0.02103 0.02105 0.02112 0.02116 0.02118 0.02129 0.02144 0.02158 0.02222 0.02224 0.02282 0.14819 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16016 0.16056 0.21949 0.21999 0.22002 0.22027 0.22333 0.22663 0.23368 0.23567 0.24279 0.24457 0.24868 0.24893 0.24998 0.30544 0.34001 0.34359 0.34703 0.34830 0.34855 0.34889 0.34905 0.34912 0.34918 0.34936 0.34942 0.34982 0.34990 0.35027 0.35052 0.35404 0.35795 0.38116 0.39207 0.39438 0.40047 0.41521 0.41620 0.41650 0.42045 0.43502 0.44185 0.45150 0.45446 0.45769 0.45883 0.46873 0.47028 0.48222 0.48704 0.52225 0.69302</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="5">RFO step: Lambda=-1.45808829D-05 EMin= 9.68240858D-03</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00191354 0.00000602 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000365 0.00000232 0.00000232</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="189">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="189">2.79612 2.74448 2.73722 2.73816 2.70810 2.73305 2.69841 2.84979 2.66898 2.72888 2.70153 2.60073 2.07188 2.68317 2.68315 2.07193 2.67969 2.07062 2.63749 2.07200 2.65054 2.05551 2.06953 2.64249 2.07269 2.68705 2.07064 2.07034 2.67149 2.07086 2.67151 2.07087 2.67370 2.07120 2.67368 2.07120 2.07097 2.05285 2.19255 2.03779 2.08029 2.16988 2.03302 2.10930 2.11665 2.05723 2.20507 2.09456 1.98356 2.10439 2.10387 2.07493 2.11590 2.05746 2.10982 2.10374 2.10373 2.07219 2.10364 2.06684 2.11270 2.13588 2.06080 2.08650 2.10822 2.06871 2.10626 2.13073 2.09483 2.05762 2.07328 2.09671 2.11320 2.11602 2.06535 2.10182 2.10814 2.08209 2.09295 2.07459 2.10742 2.10118 2.10604 2.08060 2.09653 2.10605 2.08059 2.09653 2.09774 2.08979 2.09566 2.09773 2.08979 2.09566 2.08655 2.09832 2.09832 -0.00056 3.14080 3.14121 -0.00062 0.00048 -3.14111 -3.14127 0.00033 -0.00095 3.14097 3.14081 -0.00045 0.00025 -3.14152 -3.14113 0.00029 -3.14159 -0.00005 -0.00022 3.14131 -0.00007 3.14151 3.14152 -0.00009 0.00001 3.14157 -3.14157 -0.00002 -1.61352 1.61928 1.52776 -1.52262 0.00025 -3.14159 -3.14105 0.00030 0.00018 -3.14159 -3.14125 0.00017 -0.00015 3.14154 3.14128 -0.00022 -0.00027 3.14150 3.14134 -0.00008 -3.06509 0.08249 -0.01308 3.13450 3.06512 -0.08254 0.01311 -3.13455 0.00010 3.14153 -3.14124 0.00019 -0.00023 3.14153 3.14140 -0.00003 0.00000 3.14157 -3.14153 0.00004 -0.00009 -3.14158 3.14142 -0.00008 0.00016 -3.14153 -3.14141 0.00009 0.00484 -3.14054 3.14039 -0.00499 -0.00490 3.14046 -3.14037 0.00500 0.00359 3.14132 -3.13421 0.00353 -0.00356 -3.14129 3.13425 -0.00348</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="189">-0.00037 0.00014 -0.00038 0.00019 -0.00018 -0.00037 -0.00017 -0.00028 -0.00001 -0.00032 -0.00015 0.00008 -0.00005 -0.00016 -0.00016 -0.00008 -0.00024 -0.00004 -0.00022 -0.00004 -0.00017 -0.00004 -0.00009 -0.00014 -0.00006 -0.00034 -0.00006 -0.00010 -0.00012 -0.00008 -0.00011 -0.00008 -0.00024 -0.00008 -0.00024 -0.00008 -0.00009 0.00008 0.00000 -0.00008 0.00003 0.00005 -0.00008 -0.00011 -0.00004 0.00015 0.00002 0.00009 -0.00011 -0.00012 -0.00014 0.00026 0.00005 0.00014 -0.00020 0.00003 0.00003 -0.00007 0.00008 0.00014 -0.00022 -0.00003 -0.00002 0.00005 0.00005 0.00000 -0.00004 0.00012 -0.00002 -0.00010 0.00001 0.00006 -0.00007 0.00008 0.00001 -0.00009 -0.00004 -0.00002 0.00006 0.00005 -0.00009 0.00004 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00009 -0.00009 0.00009 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00018 -0.00011 0.00000 -0.00007 0.00018 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00008 -0.00001 0.00000 -0.00007 -0.00008 0.00001 0.00000 0.00005 -0.00002 0.00004 -0.00003 -0.00005 0.00002 -0.00004 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="189">0.00015 0.00004 0.00012 0.00004 -0.00002 -0.00013 -0.00007 -0.00015 -0.00008 -0.00015 -0.00006 -0.00011 -0.00002 -0.00006 -0.00007 -0.00002 -0.00015 0.00000 -0.00013 -0.00002 -0.00007 -0.00010 -0.00003 -0.00011 -0.00002 -0.00014 -0.00002 -0.00003 -0.00009 -0.00002 -0.00009 -0.00002 -0.00007 -0.00003 -0.00007 -0.00003 -0.00003 -0.00013 0.00035 -0.00022 -0.00002 0.00021 -0.00018 0.00008 0.00009 -0.00016 0.00033 0.00008 -0.00041 0.00004 0.00007 -0.00011 0.00003 0.00005 -0.00008 -0.00002 -0.00002 0.00002 0.00000 0.00007 -0.00007 0.00005 -0.00005 0.00000 0.00005 -0.00002 -0.00003 0.00011 0.00001 -0.00012 -0.00005 0.00003 0.00002 0.00004 0.00000 -0.00004 0.00002 -0.00003 0.00001 -0.00004 -0.00001 0.00005 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00018 -0.00014 0.00018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 0.00028 -0.00010 -0.00004 -0.00022 -0.00028 0.00010 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00002 -0.00001 -0.00004 -0.00005 -0.00002 0.00001 0.00004 0.00000 -0.00001 0.00003 0.00002 0.00000 0.00001 -0.00003 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="189">-0.00147 0.00046 -0.00118 0.00066 -0.00046 -0.00105 -0.00034 -0.00071 0.00013 -0.00087 -0.00030 0.00044 -0.00009 -0.00024 -0.00025 -0.00020 -0.00045 -0.00009 -0.00027 -0.00007 -0.00025 0.00005 -0.00022 -0.00011 -0.00011 -0.00072 -0.00013 -0.00024 -0.00018 -0.00019 -0.00017 -0.00019 -0.00047 -0.00020 -0.00048 -0.00020 -0.00020 0.00058 -0.00064 0.00006 0.00016 -0.00023 0.00008 -0.00068 -0.00036 0.00104 -0.00043 0.00028 0.00016 -0.00064 -0.00073 0.00138 0.00022 0.00108 -0.00130 -0.00012 -0.00014 -0.00055 0.00037 0.00111 -0.00148 -0.00023 -0.00028 0.00051 0.00021 -0.00003 -0.00018 0.00039 -0.00018 -0.00021 0.00004 0.00042 -0.00046 0.00041 0.00009 -0.00050 -0.00035 -0.00020 0.00054 0.00020 -0.00058 0.00038 0.00021 -0.00019 -0.00004 0.00021 -0.00019 -0.00004 0.00016 -0.00010 -0.00006 0.00016 -0.00010 -0.00006 -0.00031 0.00015 0.00015 -0.00021 -0.00033 -0.00023 -0.00035 0.00022 0.00017 0.00023 0.00019 -0.00042 -0.00022 -0.00044 -0.00024 0.00008 0.00002 0.00019 0.00013 0.00000 -0.00005 -0.00011 -0.00016 -0.00008 -0.00011 -0.00004 -0.00006 -0.00002 -0.00003 -0.00007 -0.00007 -0.00511 0.00543 -0.00530 0.00524 0.00013 0.00004 0.00031 0.00022 0.00006 -0.00001 0.00011 0.00005 -0.00007 -0.00004 -0.00013 -0.00010 -0.00006 0.00001 -0.00003 0.00003 0.00097 0.00454 -0.00937 -0.00580 -0.00095 -0.00454 0.00939 0.00579 0.00004 -0.00004 0.00013 0.00005 -0.00010 -0.00001 -0.00010 -0.00001 0.00002 0.00001 0.00007 0.00006 -0.00002 0.00003 -0.00005 0.00000 0.00005 0.00000 0.00006 0.00001 0.00352 0.00383 -0.00008 0.00023 -0.00356 -0.00387 0.00007 -0.00024 0.00248 -0.00104 0.00216 -0.00136 -0.00246 0.00106 -0.00215 0.00137</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="189">-0.00132 0.00050 -0.00106 0.00070 -0.00048 -0.00118 -0.00041 -0.00086 0.00004 -0.00102 -0.00037 0.00032 -0.00011 -0.00030 -0.00032 -0.00022 -0.00060 -0.00009 -0.00040 -0.00008 -0.00032 -0.00005 -0.00025 -0.00022 -0.00013 -0.00086 -0.00015 -0.00027 -0.00027 -0.00021 -0.00026 -0.00021 -0.00054 -0.00023 -0.00055 -0.00023 -0.00023 0.00045 -0.00030 -0.00015 0.00013 -0.00002 -0.00011 -0.00060 -0.00027 0.00087 -0.00010 0.00036 -0.00025 -0.00060 -0.00066 0.00126 0.00026 0.00113 -0.00138 -0.00016 -0.00018 -0.00055 0.00037 0.00118 -0.00155 -0.00018 -0.00033 0.00051 0.00025 -0.00004 -0.00021 0.00050 -0.00017 -0.00033 -0.00001 0.00045 -0.00044 0.00045 0.00009 -0.00054 -0.00033 -0.00023 0.00056 0.00015 -0.00059 0.00043 0.00019 -0.00017 -0.00005 0.00019 -0.00017 -0.00004 0.00016 -0.00012 -0.00004 0.00016 -0.00012 -0.00004 -0.00031 0.00014 0.00014 -0.00021 -0.00033 -0.00023 -0.00035 0.00022 0.00018 0.00023 0.00019 -0.00043 -0.00023 -0.00045 -0.00024 0.00008 0.00002 0.00019 0.00013 0.00000 -0.00004 -0.00011 -0.00016 -0.00008 -0.00011 -0.00004 -0.00007 -0.00002 -0.00002 -0.00006 -0.00006 -0.00525 0.00561 -0.00544 0.00542 0.00013 0.00004 0.00031 0.00022 0.00006 -0.00001 0.00012 0.00005 -0.00007 -0.00004 -0.00013 -0.00010 -0.00006 0.00001 -0.00004 0.00003 0.00119 0.00482 -0.00946 -0.00583 -0.00117 -0.00482 0.00948 0.00582 0.00004 -0.00005 0.00014 0.00005 -0.00010 -0.00001 -0.00010 -0.00001 0.00002 0.00001 0.00007 0.00006 -0.00002 0.00003 -0.00005 0.00000 0.00005 0.00000 0.00006 0.00001 0.00357 0.00385 -0.00010 0.00019 -0.00361 -0.00389 0.00009 -0.00019 0.00248 -0.00105 0.00219 -0.00134 -0.00246 0.00107 -0.00218 0.00136</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="189">2.79480 2.74498 2.73616 2.73886 2.70762 2.73186 2.69800 2.84893 2.66903 2.72787 2.70116 2.60106 2.07177 2.68287 2.68283 2.07171 2.67909 2.07053 2.63709 2.07192 2.65022 2.05546 2.06927 2.64227 2.07257 2.68619 2.07050 2.07007 2.67122 2.07066 2.67125 2.07066 2.67316 2.07097 2.67313 2.07097 2.07074 2.05330 2.19225 2.03764 2.08042 2.16985 2.03291 2.10870 2.11638 2.05811 2.20496 2.09491 1.98331 2.10379 2.10320 2.07620 2.11616 2.05859 2.10843 2.10358 2.10355 2.07165 2.10401 2.06802 2.11115 2.13570 2.06047 2.08701 2.10847 2.06867 2.10605 2.13123 2.09467 2.05729 2.07327 2.09716 2.11276 2.11647 2.06544 2.10128 2.10782 2.08186 2.09351 2.07475 2.10683 2.10161 2.10623 2.08044 2.09648 2.10624 2.08042 2.09649 2.09789 2.08967 2.09562 2.09789 2.08967 2.09562 2.08624 2.09846 2.09846 -0.00077 3.14047 3.14098 -0.00096 0.00070 -3.14093 -3.14104 0.00052 -0.00139 3.14074 3.14037 -0.00069 0.00033 -3.14149 -3.14094 0.00042 -3.14158 -0.00010 -0.00033 3.14115 -0.00015 3.14140 3.14147 -0.00016 -0.00001 3.14155 3.14155 -0.00008 -1.61877 1.62490 1.52232 -1.51720 0.00038 -3.14155 -3.14074 0.00052 0.00024 3.14159 -3.14113 0.00022 -0.00021 3.14150 3.14115 -0.00032 -0.00033 3.14151 3.14130 -0.00005 -3.06390 0.08731 -0.02254 3.12867 3.06396 -0.08737 0.02259 -3.12873 0.00015 3.14149 -3.14111 0.00023 -0.00033 3.14152 3.14130 -0.00004 0.00002 3.14158 -3.14147 0.00009 -0.00011 -3.14156 3.14136 -0.00008 0.00021 -3.14153 -3.14135 0.00009 0.00841 -3.13668 3.14029 -0.00480 -0.00851 3.13657 -3.14028 0.00480 0.00607 3.14027 -3.13201 0.00218 -0.00602 -3.14022 3.13207 -0.00213</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">0.000381 0.000100 0.008082 0.001915</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.341602e-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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">2 3 4 5 11 6 10 7 9 8 13 8 21 16 17 22 12 23 12 24 14 25 26 15 27 15 28 29 18 30 19 31 20 32 20 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.4796 1.4523 1.4485 1.449 1.4331 1.4463 1.4279 1.508 1.4124 1.4441 1.4296 1.3762 1.0964 1.4199 1.4199 1.0964 1.418 1.0957 1.3957 1.0965 1.4026 1.0877 1.0951 1.3983 1.0968 1.4219 1.0957 1.0956 1.4137 1.0959 1.4137 1.0959 1.4149 1.096 1.4148 1.096 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =   -0.0004|-DE/DX =    0.0001|-DE/DX =   -0.0004|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0004|-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-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 =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">2 2 3 1 1 5 1 1 6 1 1 7 2 2 8 3 3 8 4 4 16 5 5 6 4 4 12 3 3 12 2 2 14 9 9 10 5 5 15 11 11 15 13 13 14 7 7 18 7 7 19 16 16 20 17 17 20 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">3 4 4 5 11 11 6 10 10 7 9 9 8 13 13 8 21 21 16 17 17 6 22 22 12 23 23 12 24 24 14 25 25 10 26 26 15 27 27 15 28 28 14 29 29 18 30 30 19 31 31 20 32 32 20 33 33 19 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">117.6195 125.6238 116.7567 119.1916 124.3248 116.4836 120.8542 121.2751 117.8708 126.341 120.0092 113.6498 120.5726 120.5426 118.8848 121.2323 117.8841 120.8836 120.5353 120.535 118.728 120.5298 118.4212 121.049 122.3771 118.0754 119.5475 120.7919 118.5282 120.6799 122.0818 120.0252 117.893 118.79 120.1326 121.0774 121.2387 118.336 120.4252 120.7878 119.2948 119.9174 118.8654 120.746 120.3885 120.6672 119.2098 120.1221 120.6676 119.2091 120.1223 120.1914 119.736 120.0723 120.1909 119.7363 120.0725 119.5503 120.2246 120.2247</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-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 =    0.0|-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 =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="91">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">3 3 4 4 2 2 4 4 2 2 3 3 1 1 11 11 1 1 5 5 1 1 10 10 1 1 6 6 1 1 9 9 1 1 7 7 2 2 13 13 2 2 8 8 3 3 21 21 4 4 17 17 4 4 16 16 4 4 23 23 3 3 24 24 2 2 25 25 5 5 27 27 11 11 28 28 7 7 30 30 7 7 31 31 16 16 32 32 17 17 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 1 1 1 1 1 1 1 1 1 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 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 6 6 6 6 10 10 10 10 7 7 7 7 9 9 9 9 8 8 8 8 13 13 13 13 8 8 8 8 16 16 16 16 17 17 17 17 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">5 11 5 11 6 10 6 10 7 9 7 9 8 13 8 13 14 25 14 25 8 21 8 21 12 24 12 24 16 17 16 17 12 23 12 23 6 22 6 22 15 27 15 27 5 22 5 22 18 30 18 30 19 31 19 31 10 26 10 26 9 26 9 26 15 28 15 28 14 29 14 29 13 29 13 29 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">-0.032 179.9545 179.9781 -0.0354 0.0274 -179.9722 -179.9817 0.0186 -0.0547 179.9644 179.9553 -0.0256 0.0141 -179.9957 -179.9734 0.0168 -179.9996 -0.003 -0.0128 179.9839 -0.0039 179.9953 179.9957 -0.0051 0.0007 179.9987 180.0011 -0.0009 -92.4476 92.7782 87.5344 -87.2398 0.0142 -179.9998 -179.9691 0.0169 0.0101 180.0004 -179.9802 0.01 -0.0084 179.9968 179.982 -0.0128 -0.0154 179.9946 179.9854 -0.0046 -175.6167 4.7265 -0.7494 179.5939 175.6185 -4.7293 0.7511 -179.5967 0.0059 179.9966 -179.9799 0.0107 -0.0133 179.9962 179.9888 -0.0018 0.0 179.9989 -179.9967 0.0022 -0.0049 -179.9995 179.9898 -0.0047 0.0091 -179.9963 -179.9897 0.0049 0.2775 -179.9394 179.9311 -0.2858 -0.281 179.9352 -179.93 0.2862 0.2057 179.9845 -179.5767 0.2021 -0.2039 -179.9827 179.5791</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-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 =    0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="0.706495"
                                 y3="-0.732716"
                                 z3="-0.000349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.095666"
                                 y3="0.681953"
                                 z3="-0.000354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.743573"
                                 y3="-1.70704"
                                 z3="-0.00001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.63345"
                                 y3="-1.227427"
                                 z3="-0.000613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.474489"
                                 y3="1.023953"
                                 z3="0.000889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.137326"
                                 y3="-1.312666"
                                 z3="0.001029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.860236"
                                 y3="-0.391173"
                                 z3="-0.000025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.489134"
                                 y3="-0.007002"
                                 z3="0.00164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.893205"
                                 y3="-2.59636"
                                 z3="-0.001115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.455738"
                                 y3="-3.096107"
                                 z3="-0.000517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.172464"
                                 y3="1.760981"
                                 z3="-0.001743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.149578"
                                 y3="-3.539551"
                                 z3="-0.001167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.88944"
                                 y3="2.381786"
                                 z3="0.001223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.586861"
                                 y3="3.081027"
                                 z3="-0.001469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.959926"
                                 y3="3.402124"
                                 z3="0.000126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.461796"
                                 y3="-0.029453"
                                 z3="1.216225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.464096"
                                 y3="-0.031025"
                                 z3="-1.215604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.652388"
                                 y3="0.701647"
                                 z3="1.212165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.65467"
                                 y3="0.700095"
                                 z3="-1.210239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.249249"
                                 y3="1.067913"
                                 z3="0.001289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.888741"
                                 y3="-2.102141"
                                 z3="0.001396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.534117"
                                 y3="0.301831"
                                 z3="0.002575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.925555"
                                 y3="-2.950264"
                                 z3="-0.001403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.279469"
                                 y3="-3.809015"
                                 z3="-0.000359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.900066"
                                 y3="1.575277"
                                 z3="-0.003208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.082768"
                                 y3="-4.602981"
                                 z3="-0.001623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.954776"
                                 y3="2.608664"
                                 z3="0.002314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.149657"
                                 y3="3.883427"
                                 z3="-0.002518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.272486"
                                 y3="4.444202"
                                 z3="0.00039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.995415"
                                 y3="-0.316602"
                                 z3="2.157582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.999507"
                                 y3="-0.319403"
                                 z3="-2.157469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.117348"
                                 y3="0.984528"
                                 z3="2.155337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.121408"
                                 y3="0.981768"
                                 z3="-2.152894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.177064"
                                 y3="1.636452"
                                 z3="0.001799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C20H14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.21399999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H14/c1-2-7-15(8-3-1)19-12-6-10-17-14-13-16-9-4-5-11-18(16)20(17)19/h1-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,15,14,12,16,17,13,10,11,9,8,6,7,5,3,2,4,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5s6;s4;s3;s2;s9s10;s5;s11;s13s14;s7;s7;s16;s17;s18s19;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 1.467223 0.000000 1.422968 2.475292 0.000000 1.428353 2.575961 2.424926 0.000000 2.492326 1.420605 2.827112 3.837708 0.000000 2.499056 2.854274 1.448475 3.771740 2.428815 0.000000 2.589355 3.144671 3.836528 1.484697 4.559871 5.081808 0.000000 2.875716 2.490653 2.436620 4.299435 1.446504 1.352231 5.363147 0.000000 2.456056 3.834442 2.782713 1.393359 4.944495 4.230018 2.407904 5.090155 0.000000 2.479311 3.795180 1.418575 2.802975 4.244143 2.451204 4.279293 3.698280 2.401516 0.000000 2.550238 1.420072 3.807303 3.095171 2.417134 4.270564 2.960344 3.758467 4.485763 5.023753 0.000000 2.861552 4.326220 2.428769 2.441117 5.121600 3.726347 3.735189 4.861229 1.406060 1.379383 5.300581 0.000000 3.803337 2.471247 4.246353 5.043528 1.419822 3.702759 5.499884 2.462913 6.252227 5.662404 2.787000 6.524499 0.000000 3.815619 2.452435 4.925807 4.477939 2.791899 5.080297 4.247877 4.237820 5.867139 6.237943 1.383563 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.5457 0.0161 0.0077</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                           </atom>
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                           <atom elementType="C"
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 z3="0.002679">
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                                 id="a23"
                                 x3="-1.930468"
                                 y3="-2.945908"
                                 z3="-0.002194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.310968"
                                 y3="-3.835739"
                                 z3="-0.000445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.864042"
                                 y3="1.609733"
                                 z3="-0.002328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.078589"
                                 y3="-4.637475"
                                 z3="-0.00235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.033297"
                                 y3="2.6116"
                                 z3="0.002399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.101054"
                                 y3="3.935397"
                                 z3="-0.001879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.360321"
                                 y3="4.487978"
                                 z3="0.000725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.042223"
                                 y3="-0.297189"
                                 z3="2.169065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.048481"
                                 y3="-0.303665"
                                 z3="-2.169385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.214942"
                                 y3="0.954094"
                                 z3="2.175627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.221206"
                                 y3="0.947664"
                                 z3="-2.173408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.309501"
                                 y3="1.590571"
                                 z3="0.001733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C20H14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.21399999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H14/c1-2-7-15(8-3-1)19-12-6-10-17-14-13-16-9-4-5-11-18(16)20(17)19/h1-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,15,14,12,16,17,13,10,11,9,8,6,7,5,3,2,4,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5s6;s4;s3;s2;s9s10;s5;s11;s13s14;s7;s7;s16;s17;s18s19;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 1.479642 0.000000 1.452318 2.508192 0.000000 1.448474 2.604631 2.470109 0.000000 2.525908 1.448971 2.859726 3.891805 0.000000 2.520982 2.880838 1.446265 3.811379 2.449187 0.000000 2.638397 3.203981 3.909434 1.508045 4.647079 5.151525 0.000000 2.905536 2.512639 2.459645 4.349594 1.444063 1.376249 5.442905 0.000000 2.477740 3.871015 2.809661 1.412364 4.998390 4.254949 2.444949 5.134951 0.000000 2.510271 3.834101 1.427937 2.846669 4.286161 2.462019 4.344829 3.734078 2.421797 0.000000 2.575724 1.433065 3.856177 3.131408 2.450543 4.309772 3.022974 3.787788 4.539284 5.079172 0.000000 2.896700 4.373331 2.455090 2.480023 5.179239 3.752580 3.789579 4.911253 1.418031 1.395699 5.364259 0.000000 3.841695 2.499710 4.288847 5.100537 1.429586 3.737643 5.588093 2.474564 6.313607 5.714411 2.814991 6.591059 0.000000 3.858026 2.481159 4.986593 4.533197 2.826272 5.129816 4.327959 4.269816 5.939196 6.307016 1.402607 6.715286 2.428377 0.000000 4.370378 2.891586 5.175153 5.371552 2.464250 4.911590 5.475645 3.766626 6.718827 6.588143 2.455788 7.257297 1.398346 1.421927 0.000000 3.537410 3.912346 4.782700 2.542840 5.307121 5.966242 1.419874 6.180328 3.294072 5.204767 3.498804 4.607825 6.111486 4.628958 5.847600 0.000000 3.539719 3.916252 4.784564 2.542824 5.311704 5.969229 1.419862 6.184478 3.291590 5.204939 3.502580 4.606096 6.116652 4.633323 5.852686 2.443371 0.000000 4.842805 5.021496 6.148891 3.842752 6.406915 7.306310 2.462150 7.416517 4.528711 6.577707 4.283070 5.899544 7.023550 5.167649 6.513167 1.413692 2.823584 0.000000 4.844498 5.024534 6.150350 3.842755 6.410705 7.308754 2.462154 7.419973 4.526928 6.577859 4.286140 5.898215 7.028032 5.171538 6.517714 2.823593 1.413704 2.445028 0.000000 5.383907 5.498240 6.734805 4.355192 6.896866 7.897582 2.849424 7.968914 5.039041 7.172078 4.630140 6.454529 7.442751 5.420609 6.825761 2.451955 2.451952 1.414859 1.414850 0.000000 3.495847 3.976923 2.185622 4.655455 3.451967 1.096391 6.075575 2.155265 4.839623 2.642875 5.406158 4.036919 4.628035 6.199011 5.885307 6.891119 6.893759 8.261266 8.263475 8.873481 0.000000 4.001780 3.492526 3.461203 5.445959 2.189655 2.157019 6.520561 1.096418 6.200943 4.618261 4.639667 5.878899 2.671974 4.869196 4.068278 7.225282 7.229794 8.436929 8.440790 8.987591 2.504523 0.000000 3.459615 4.755328 3.905365 2.156863 5.981460 5.350648 2.566700 6.209077 1.095726 3.414166 5.201710 2.178049 7.242538 6.597766 7.516823 3.223663 3.219235 4.239734 4.236395 4.670137 5.915193 7.282674 0.000000 3.490032 4.684435 2.176401 3.942928 4.873397 2.646527 5.440973 4.021109 3.425918 1.096456 6.011781 2.170682 6.267732 7.162783 7.285071 6.274672 6.274953 7.654751 7.654998 8.264660 2.352663 4.713526 4.333772 0.000000 2.825615 2.190158 4.255509 2.837604 3.448830 4.994311 2.238805 4.690255 4.218853 5.279568 1.087727 5.277364 3.901974 2.139608 3.425040 2.627584 2.629826 3.263169 3.264959 3.542468 6.076267 5.617037 4.678796 6.303480 0.000000 3.991693 5.468456 3.454327 3.464123 6.243786 4.634820 4.627746 5.876236 2.183879 2.173781 6.439916 1.095146 7.663092 7.800621 8.351515 5.362507 5.359841 6.577756 6.575608 7.112947 4.728103 6.789522 2.508157 2.520471 6.296392 0.000000 4.700968 3.480836 4.887676 6.041303 2.176055 4.037637 6.636793 2.664569 7.174432 6.276157 3.911652 7.294754 1.096822 3.430961 2.170668 7.167197 7.172561 8.104345 8.109076 8.539503 4.739371 2.391174 8.151835 6.673425 4.998769 8.334070 0.000000 4.735176 3.463756 5.964806 5.182215 3.921967 6.201900 4.671533 5.365552 6.591571 7.231513 2.161470 7.507770 3.422826 1.095737 2.185563 4.797140 4.800938 5.033054 5.036646 5.149386 7.278645 5.946611 7.120331 8.136854 2.447624 8.572902 4.341119 0.000000 5.465945 3.987126 6.240381 6.446750 3.459994 5.877140 6.462840 4.646619 7.805010 7.660170 3.446813 8.351828 2.173033 2.190492 1.095576 6.756553 6.761780 7.294647 7.299466 7.552932 6.797740 4.758095 8.583329 8.323863 4.322131 9.445750 2.513890 2.522641 0.000000 3.541656 3.966607 4.620343 2.743853 5.237279 5.740498 2.176143 5.994164 3.374862 5.008387 3.762098 4.499565 6.079595 4.863817 5.938774 1.095853 3.435311 2.180442 3.919444 3.445118 6.609517 7.006370 3.426744 6.014847 3.120803 5.235360 7.075835 5.137696 6.854335 0.000000 3.545730 3.973411 4.623754 2.743823 5.245486 5.745987 2.176125 6.001728 3.370573 5.008703 3.768291 4.496431 6.088771 4.871148 5.947619 3.435311 1.095855 3.919438 2.180458 3.445119 6.614385 7.014598 3.419370 6.015367 3.124120 5.230528 7.085439 5.143948 6.863437 4.338459 0.000000 5.652934 5.773404 6.916818 4.717045 7.093055 8.032136 3.451459 8.109885 5.339165 7.332707 5.000626 6.655999 7.632525 5.749623 7.064764 2.176436 3.919592 1.096031 3.440176 2.181107 8.973338 9.098537 5.017145 8.382440 4.049924 7.288254 8.689286 5.527547 7.775128 2.507282 5.015440 0.000000 5.655502 5.778084 6.919116 4.717046 7.099120 8.036077 3.451462 8.115486 5.336482 7.332949 5.005277 6.653910 7.639832 5.755807 7.072187 3.919601 2.176450 3.440179 1.096031 2.181101 8.976944 9.104884 5.012142 8.382841 4.052465 7.284817 8.697105 5.533330 7.783134 5.015447 2.507304 4.349044 0.000000 6.463529 6.497942 7.825935 5.450895 7.865457 8.970534 3.945332 8.991380 6.098217 8.263683 5.520931 7.516080 8.306255 6.147038 7.568431 3.445682 3.445683 2.182639 2.182632 1.095909 9.957075 9.989985 5.656636 9.355020 4.445502 8.133328 9.398424 5.711930 8.198849 4.351560 4.351567 2.515745 2.515741 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4882105 0.3156755 0.2058821</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= 224 224 224 224 224 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 11026 NPrTT= 57078 LenC2= 10051 LenP2D= 33262.</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= 228 RedAO= T EigKep= 2.81D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 224 224 224 224 224 MxSgAt= 34 MxSgA2= 34.</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">-769.231733987444</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.340332658138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108598670694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.472712053587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.132379395449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.470951427045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001760626542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.486849557943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015898130899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.487269232311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000419674368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.487303286363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034054052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.487312859258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009572896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.487295841616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000017017643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.487296048752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000207136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.487296201993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000153242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.487296351651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000149657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.487296369038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.487296369703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.487296369801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.487296369814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-769.487296370</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">7.662665457184e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.533114201405e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.623929597146e+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=346956357.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177306 IEndB=      177306 NGot=   939524096 MDV=   598572120</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598572120 LenY=   598519695</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=  26106 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.25440378e-01 2.26900394e-02 2.27869204e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002208410 0.006350792 0.000004201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010478534 -0.004319393 -0.000005025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018083085 -0.007753842 0.000009157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005195548 0.005394095 -0.000010211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018555516 -0.002905636 0.000018058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008027223 -0.018584603 -0.000015155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006041135 -0.001874626 -0.000008907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002534580 0.020309966 0.000010620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003211042 -0.009279710 -0.000011467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007826776 -0.000398128 0.000006556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014061520 -0.004475110 -0.000018687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006097079 -0.010465364 -0.000012201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006898389 -0.004191853 0.000006838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001076848 0.010860023 -0.000006385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001842433 0.012025632 0.000001377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001138797 -0.002412101 0.004763130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001124466 -0.002432924 -0.004754913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004982135 0.002738371 0.009683424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005008796 0.002727631 -0.009677262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009210383 0.006278950 0.000002952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002916031 -0.003117966 0.000000305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004347995 0.001071847 0.000003681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003061134 0.001252443 0.000003440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004128215 -0.002151892 0.000003094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002136230 -0.000365969 0.000005714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000563392 -0.004657645 -0.000000550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004913174 0.000050668 0.000003096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003644948 0.002456216 -0.000007106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002114394 0.004888949 0.000001977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002396924 -0.001151494 0.003203569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002394318 -0.001155279 -0.003208187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002194839 0.001248262 0.004111943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002202101 0.001243924 -0.004109546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004483660 0.002795764 0.000002469</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.020309966</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005780015</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">-769.492877527601</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.493697595614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000820068013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.493651732153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000045863460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.493707686642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055954489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.493747430445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039743803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.493746822470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000607976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.493747856100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001033630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.493747951662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.493748017320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.493748018250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.493748018476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.493748018480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-769.493748018</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">7.653475422924e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.496638367855e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.606224029303e+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=346956357.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177306 IEndB=      177306 NGot=   939524096 MDV=   598572120</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598572120 LenY=   598519695</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=  26106 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="228">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="228">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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.653475422924D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1355.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-21T13:08:16.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">0.078197 0.169064 0.419800 0.236816 0.414419 -0.481257 0.190279 -0.506244 -0.375486 -0.470160 -0.326968 -0.262440 -0.466378 -0.301798 -0.256494 -0.371420 -0.371530 -0.228906 -0.228943 -0.250940 0.238289 0.239899 0.256580 0.244791 0.257924 0.234140 0.243174 0.233839 0.232574 0.256831 0.256839 0.232060 0.232063 0.231389</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="|"
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                        </list>
                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="228">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="228">1   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   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  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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                     </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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">0.081701 0.173288 0.429113 0.218231 0.419259 -0.482917 0.181922 -0.508568 -0.359531 -0.462796 -0.344622 -0.263632 -0.458652 -0.284402 -0.255240 -0.361712 -0.361772 -0.225670 -0.225724 -0.244972 0.235079 0.236732 0.251103 0.241473 0.260711 0.230903 0.238948 0.229105 0.228737 0.250309 0.250281 0.227885 0.227870 0.227560</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.29203328e-01 1.65814033e-02 1.31156141e-04</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">-0.3284 0.0421 0.0003</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.3311</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.6925 0.0199 0.0170</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.9246 2.8296 -9.7542 -3.6925 0.0199 0.0170</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">23.9006 -15.7055 -0.0176 19.0601 21.1272 -0.0251 -26.0626 -0.1863 -0.0235 -0.0401</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3853.6801 -2396.2004 -359.4971 -124.5120 0.1920 21.6725 -0.4011 -0.3409 -0.4105 -1062.8056 -758.0344 -578.4299 0.0527 -0.0979 -23.0008</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">-769.493748</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.711E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.925E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.1482548,2.1037251,-7.25198,-2.7452491,0.0147655,0.0126699</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H14)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1292033 0.0165814 0.0001312</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000060980 -0.000198511 -0.000003145</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000216280 0.000109873 -0.000000885</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000296821 0.000013671 -0.000002793</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000039420 0.000168745 0.000001066</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000244176 -0.000040375 -0.000000494</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000171846 0.000057399 0.000000162</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000253274 -0.000099632 -0.000000418</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000270440 -0.000354250 -0.000070697</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000261583 -0.000360660 0.000075783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003708 0.000009535 -0.000173019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000002245 0.000014197 0.000178328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000141885 0.000089705 -0.000004839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000086596 0.000145453 0.000001349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000031200 -0.000193761 -0.000000435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000028697 0.000048280 -0.000000982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000046229 0.000010086 0.000000325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000035126 0.000045960 -0.000003847</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000078140 0.000073577 -0.000000047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000064369 0.000037177 0.000000562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000013702 -0.000069637 0.000000069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000031697 -0.000113599 -0.000000386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000040210 -0.000001763 -0.000077433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000040193 -0.000001593 0.000077945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000055159 0.000016311 -0.000072862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000055546 0.000017093 0.000072563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000046987 -0.000089112 0.000000109</array>
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                        id="a2"
                        x3="1.12664043"
                        y3="0.69651281"
                        z3="0.00000292"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.77924456"
                        y3="-1.72529083"
                        z3="0.00008448"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.63839695"
                        y3="-1.21888456"
                        z3="-0.00083718"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.53612939"
                        y3="1.03245361"
                        z3="0.00115636"/>
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                        y3="-1.33294431"
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                  <atom elementType="C"
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                        x3="-1.89125201"
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                        z3="-0.0002727"/>
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                        x3="3.53886949"
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                        z3="-0.00171756"/>
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                        y3="-3.12134572"
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                        id="a11"
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                        y3="1.7960782"
                        z3="-0.00116424"/>
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                        x3="0.64170008"
                        y3="3.12981956"
                        z3="-0.00093164"/>
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                        id="a17"
                        x3="-2.52337007"
                        y3="-0.02613628"
                        z3="-1.22156778"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.74354944"
                        y3="0.6853657"
                        z3="1.22333603"/>
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                        id="a19"
                        x3="-3.74708522"
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                        z3="-1.22168667"/>
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                        id="a20"
                        x3="-4.36073007"
                        y3="1.04207311"
                        z3="0.00117668"/>
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                        id="a21"
                        x3="3.92770827"
                        y3="-2.12659409"
                        z3="0.00136886"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.59511728"
                        y3="0.28736467"
                        z3="0.0026795"/>
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                        id="a23"
                        x3="-1.93046758"
                        y3="-2.94590841"
                        z3="-0.00219385"/>
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                        id="a24"
                        x3="2.31096846"
                        y3="-3.8357385"
                        z3="-0.00044488"/>
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                        id="a25"
                        x3="-0.86404206"
                        y3="1.60973309"
                        z3="-0.00232804"/>
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                        id="a26"
                        x3="-0.07858936"
                        y3="-4.63747549"
                        z3="-0.00235036"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.03329694"
                        y3="2.61159996"
                        z3="0.00239874"/>
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                        id="a28"
                        x3="-0.10105368"
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                        z3="-0.00187926"/>
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                        id="a29"
                        x3="2.36032117"
                        y3="4.48797768"
                        z3="0.00072538"/>
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                        id="a30"
                        x3="-2.04222317"
                        y3="-0.29718874"
                        z3="2.16906535"/>
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                        id="a31"
                        x3="-2.04848138"
                        y3="-0.30366543"
                        z3="-2.16938462"/>
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                        id="a32"
                        x3="-4.21494249"
                        y3="0.95409421"
                        z3="2.17562671"/>
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                        id="a33"
                        x3="-4.22120617"
                        y3="0.94766428"
                        z3="-2.17340834"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.30950062"
                        y3="1.59057149"
                        z3="0.00173294"/>
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               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.21399999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H14/c1-2-7-15(8-3-1)19-12-6-10-17-14-13-16-9-4-5-11-18(16)20(17)19/h1-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,15,14,12,16,17,13,10,11,9,8,6,7,5,3,2,4,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5s6;s4;s3;s2;s9s10;s5;s11;s13s14;s7;s7;s16;s17;s18s19;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000297672</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Apr-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">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H14)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        x3="0.72412"
                        y3="-0.72733"
                        z3="-0.00019"/>
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                        id="a2"
                        x3="1.12664"
                        y3="0.69651"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.77925"
                        y3="-1.72529"
                        z3="0.00008"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.6384"
                        y3="-1.21888"
                        z3="-0.00084"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.53613"
                        y3="1.03245"
                        z3="0.00116"/>
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                        id="a6"
                        x3="3.17127"
                        y3="-1.33294"
                        z3="0.00112"/>
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                        id="a7"
                        x3="-1.89125"
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                        id="a8"
                        x3="3.53887"
                        y3="-0.0067"
                        z3="0.0018"/>
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                        id="a9"
                        x3="-0.88781"
                        y3="-2.60905"
                        z3="-0.00172"/>
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                        id="a10"
                        x3="1.47919"
                        y3="-3.12135"
                        z3="-0.00067"/>
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                        id="a11"
                        x3="0.2076"
                        y3="1.79608"
                        z3="-0.00116"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.15687"
                        y3="-3.56794"
                        z3="-0.00171"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.95736"
                        y3="2.39857"
                        z3="0.00146"/>
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                        id="a14"
                        x3="0.6417"
                        y3="3.12982"
                        z3="-0.00093"/>
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                        id="a15"
                        x3="2.02852"
                        y3="3.44386"
                        z3="0.00049"/>
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                        id="a16"
                        x3="-2.51983"
                        y3="-0.02247"
                        z3="1.2218"/>
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                        id="a17"
                        x3="-2.52337"
                        y3="-0.02614"
                        z3="-1.22157"/>
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                        id="a18"
                        x3="-3.74355"
                        y3="0.68537"
                        z3="1.22334"/>
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                        id="a19"
                        x3="-3.74709"
                        y3="0.68173"
                        z3="-1.22169"/>
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                        id="a20"
                        x3="-4.36073"
                        y3="1.04207"
                        z3="0.00118"/>
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                        id="a21"
                        x3="3.92771"
                        y3="-2.12659"
                        z3="0.00137"/>
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                        id="a22"
                        x3="4.59512"
                        y3="0.28737"
                        z3="0.00268"/>
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                        id="a23"
                        x3="-1.93047"
                        y3="-2.94591"
                        z3="-0.00219"/>
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                        id="a24"
                        x3="2.31097"
                        y3="-3.83574"
                        z3="-0.00045"/>
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                        id="a25"
                        x3="-0.86404"
                        y3="1.60973"
                        z3="-0.00233"/>
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                        x3="-0.07859"
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                        z3="-0.00235"/>
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                        id="a27"
                        x3="4.0333"
                        y3="2.6116"
                        z3="0.0024"/>
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                        x3="-0.10105"
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                        z3="-0.00188"/>
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                        id="a29"
                        x3="2.36032"
                        y3="4.48798"
                        z3="0.00073"/>
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                        id="a30"
                        x3="-2.04222"
                        y3="-0.29719"
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                        id="a31"
                        x3="-2.04848"
                        y3="-0.30367"
                        z3="-2.16939"/>
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                        id="a32"
                        x3="-4.21494"
                        y3="0.95409"
                        z3="2.17563"/>
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                        id="a33"
                        x3="-4.22121"
                        y3="0.94766"
                        z3="-2.17341"/>
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                        id="a34"
                        x3="-5.3095"
                        y3="1.59057"
                        z3="0.00173"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a4" order="S"/>
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                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
               </bondArray>
               <formula concise="C20H14"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.21399999999988</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/C20H14/c1-2-7-15(8-3-1)19-12-6-10-17-14-13-16-9-4-5-11-18(16)20(17)19/h1-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,15,14,12,16,17,13,10,11,9,8,6,7,5,3,2,4,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5s6;s4;s3;s2;s9s10;s5;s11;s13s14;s7;s7;s16;s17;s18s19;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/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-3546.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=000297672-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">000297672</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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">0.000697 0.000192 0.010822 0.003904</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">-7.099455e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1355.5730766612</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">536</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="0.724118"
                                 y3="-0.727326"
                                 z3="-0.000189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.12664"
                                 y3="0.696513"
                                 z3="0.000003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.779245"
                                 y3="-1.725291"
                                 z3="0.000084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.638397"
                                 y3="-1.218885"
                                 z3="-0.000837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.536129"
                                 y3="1.032454"
                                 z3="0.001156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.171274"
                                 y3="-1.332944"
                                 z3="0.001124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.891252"
                                 y3="-0.379508"
                                 z3="-0.000273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.538869"
                                 y3="-0.006696"
                                 z3="0.001803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.887805"
                                 y3="-2.609053"
                                 z3="-0.001718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.479188"
                                 y3="-3.121346"
                                 z3="-0.000668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.207603"
                                 y3="1.796078"
                                 z3="-0.001164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.156869"
                                 y3="-3.567941"
                                 z3="-0.001707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.957361"
                                 y3="2.398573"
                                 z3="0.001463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.6417"
                                 y3="3.12982"
                                 z3="-0.000932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.028515"
                                 y3="3.443855"
                                 z3="0.00049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.519829"
                                 y3="-0.022468"
                                 z3="1.221798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.52337"
                                 y3="-0.026136"
                                 z3="-1.221568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.743549"
                                 y3="0.685366"
                                 z3="1.223336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.747085"
                                 y3="0.681733"
                                 z3="-1.221687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.36073"
                                 y3="1.042073"
                                 z3="0.001177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.927708"
                                 y3="-2.126594"
                                 z3="0.001369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.595117"
                                 y3="0.287365"
                                 z3="0.002679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.930468"
                                 y3="-2.945908"
                                 z3="-0.002194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.310968"
                                 y3="-3.835739"
                                 z3="-0.000445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.864042"
                                 y3="1.609733"
                                 z3="-0.002328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.078589"
                                 y3="-4.637475"
                                 z3="-0.00235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.033297"
                                 y3="2.6116"
                                 z3="0.002399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.101054"
                                 y3="3.935397"
                                 z3="-0.001879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.360321"
                                 y3="4.487978"
                                 z3="0.000725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.042223"
                                 y3="-0.297189"
                                 z3="2.169065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.048481"
                                 y3="-0.303665"
                                 z3="-2.169385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.214942"
                                 y3="0.954094"
                                 z3="2.175627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.221206"
                                 y3="0.947664"
                                 z3="-2.173408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.309501"
                                 y3="1.590571"
                                 z3="0.001733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C20H14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.21399999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H14/c1-2-7-15(8-3-1)19-12-6-10-17-14-13-16-9-4-5-11-18(16)20(17)19/h1-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,15,14,12,16,17,13,10,11,9,8,6,7,5,3,2,4,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5s6;s4;s3;s2;s9s10;s5;s11;s13s14;s7;s7;s16;s17;s18s19;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 1.479642 0.000000 1.452318 2.508192 0.000000 1.448474 2.604632 2.470109 0.000000 2.525908 1.448971 2.859726 3.891805 0.000000 2.520981 2.880838 1.446265 3.811379 2.449187 0.000000 2.638397 3.203981 3.909435 1.508045 4.647079 5.151525 0.000000 2.905535 2.512639 2.459644 4.349593 1.444064 1.376249 5.442904 0.000000 2.477740 3.871015 2.809661 1.412364 4.998390 4.254948 2.444950 5.134951 0.000000 2.510271 3.834102 1.427937 2.846669 4.286162 2.462019 4.344829 3.734078 2.421797 0.000000 2.575724 1.433064 3.856177 3.131408 2.450543 4.309771 3.022973 3.787788 4.539284 5.079172 0.000000 2.896699 4.373331 2.455090 2.480023 5.179239 3.752580 3.789579 4.911253 1.418030 1.395699 5.364259 0.000000 3.841695 2.499710 4.288848 5.100538 1.429587 3.737643 5.588093 2.474565 6.313607 5.714412 2.814991 6.591059 0.000000 3.858027 2.481159 4.986593 4.533198 2.826271 5.129816 4.327959 4.269816 5.939196 6.307017 1.402608 6.715286 2.428377 0.000000 4.370378 2.891586 5.175153 5.371552 2.464250 4.911589 5.475644 3.766626 6.718826 6.588143 2.455788 7.257296 1.398346 1.421927 0.000000 3.537410 3.912346 4.782701 2.542840 5.307122 5.966242 1.419875 6.180328 3.294073 5.204768 3.498804 4.607825 6.111487 4.628958 5.847600 0.000000 3.539719 3.916252 4.784564 2.542825 5.311704 5.969229 1.419861 6.184477 3.291590 5.204939 3.502580 4.606096 6.116652 4.633323 5.852685 2.443371 0.000000 4.842805 5.021495 6.148891 3.842752 6.406914 7.306309 2.462149 7.416516 4.528711 6.577707 4.283069 5.899543 7.023549 5.167649 6.513166 1.413691 2.823584 0.000000 4.844498 5.024534 6.150351 3.842755 6.410704 7.308754 2.462154 7.419972 4.526928 6.577859 4.286140 5.898215 7.028032 5.171538 6.517714 2.823593 1.413703 2.445028 0.000000 5.383907 5.498240 6.734805 4.355192 6.896866 7.897581 2.849424 7.968913 5.039041 7.172078 4.630140 6.454528 7.442751 5.420609 6.825761 2.451954 2.451952 1.414859 1.414850 0.000000 3.495846 3.976923 2.185621 4.655454 3.451967 1.096391 6.075575 2.155264 4.839622 2.642875 5.406158 4.036919 4.628035 6.199011 5.885307 6.891119 6.893758 8.261265 8.263475 8.873480 0.000000 4.001780 3.492527 3.461203 5.445959 2.189656 2.157019 6.520561 1.096418 6.200943 4.618261 4.639667 5.878899 2.671974 4.869196 4.068277 7.225282 7.229794 8.436928 8.440790 8.987590 2.504523 0.000000 3.459615 4.755328 3.905366 2.156863 5.981460 5.350648 2.566700 6.209076 1.095727 3.414167 5.201709 2.178050 7.242538 6.597766 7.516823 3.223663 3.219235 4.239733 4.236395 4.670137 5.915194 7.282674 0.000000 3.490032 4.684436 2.176401 3.942928 4.873397 2.646528 5.440973 4.021109 3.425917 1.096456 6.011781 2.170682 6.267733 7.162784 7.285072 6.274672 6.274953 7.654751 7.654998 8.264660 2.352664 4.713527 4.333772 0.000000 2.825615 2.190158 4.255509 2.837604 3.448830 4.994310 2.238804 4.690254 4.218853 5.279568 1.087726 5.277364 3.901974 2.139609 3.425040 2.627584 2.629826 3.263168 3.264959 3.542468 6.076267 5.617037 4.678796 6.303480 0.000000 3.991692 5.468456 3.454326 3.464123 6.243786 4.634819 4.627746 5.876235 2.183879 2.173780 6.439915 1.095146 7.663092 7.800621 8.351514 5.362507 5.359841 6.577756 6.575608 7.112947 4.728102 6.789521 2.508158 2.520470 6.296391 0.000000 4.700968 3.480836 4.887676 6.041304 2.176055 4.037637 6.636793 2.664570 7.174432 6.276157 3.911652 7.294754 1.096823 3.430961 2.170669 7.167197 7.172561 8.104344 8.109076 8.539503 4.739370 2.391173 8.151835 6.673425 4.998769 8.334070 0.000000 4.735177 3.463756 5.964807 5.182216 3.921967 6.201899 4.671533 5.365552 6.591571 7.231514 2.161471 7.507770 3.422827 1.095737 2.185562 4.797140 4.800937 5.033053 5.036646 5.149386 7.278645 5.946611 7.120331 8.136855 2.447624 8.572901 4.341119 0.000000 5.465945 3.987126 6.240382 6.446751 3.459993 5.877140 6.462839 4.646619 7.805010 7.660170 3.446814 8.351828 2.173033 2.190492 1.095577 6.756553 6.761780 7.294646 7.299466 7.552932 6.797740 4.758095 8.583329 8.323863 4.322131 9.445750 2.513891 2.522641 0.000000 3.541655 3.966606 4.620343 2.743852 5.237279 5.740497 2.176142 5.994164 3.374862 5.008387 3.762098 4.499564 6.079595 4.863817 5.938774 1.095853 3.435311 2.180442 3.919444 3.445118 6.609516 7.006370 3.426743 6.014847 3.120803 5.235359 7.075835 5.137696 6.854336 0.000000 3.545731 3.973411 4.623754 2.743823 5.245485 5.745987 2.176125 6.001727 3.370573 5.008703 3.768291 4.496431 6.088770 4.871148 5.947618 3.435311 1.095855 3.919438 2.180458 3.445119 6.614384 7.014597 3.419370 6.015367 3.124120 5.230528 7.085439 5.143948 6.863436 4.338459 0.000000 5.652934 5.773403 6.916818 4.717044 7.093055 8.032135 3.451459 8.109884 5.339166 7.332707 5.000626 6.655998 7.632525 5.749623 7.064764 2.176435 3.919592 1.096031 3.440176 2.181107 8.973337 9.098537 5.017145 8.382439 4.049924 7.288254 8.689286 5.527547 7.775128 2.507281 5.015440 0.000000 5.655502 5.778084 6.919116 4.717046 7.099119 8.036076 3.451462 8.115486 5.336482 7.332948 5.005277 6.653910 7.639831 5.755807 7.072186 3.919600 2.176450 3.440178 1.096031 2.181101 8.976944 9.104883 5.012141 8.382840 4.052465 7.284816 8.697105 5.533330 7.783134 5.015446 2.507304 4.349044 0.000000 6.463529 6.497942 7.825935 5.450896 7.865456 8.970534 3.945332 8.991380 6.098217 8.263684 5.520931 7.516080 8.306255 6.147039 7.568431 3.445682 3.445683 2.182640 2.182633 1.095909 9.957075 9.989985 5.656635 9.355020 4.445502 8.133327 9.398424 5.711930 8.198850 4.351560 4.351567 2.515746 2.515741 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H14</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-0.746788"
                                 y3="0.75435"
                                 z3="-0.000092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.153997"
                                 y3="-0.668155"
                                 z3="-0.000573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.798622"
                                 y3="1.755785"
                                 z3="0.000416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.617339"
                                 y3="1.241419"
                                 z3="-0.00029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.564585"
                                 y3="-0.999452"
                                 z3="0.000188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.191936"
                                 y3="1.368025"
                                 z3="0.001043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.867423"
                                 y3="0.397919"
                                 z3="0.000141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.563897"
                                 y3="0.042995"
                                 z3="0.001096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.871325"
                                 y3="2.630758"
                                 z3="-0.000539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.493968"
                                 y3="3.150844"
                                 z3="0.000308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.238587"
                                 y3="-1.770741"
                                 z3="-0.002042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.170185"
                                 y3="3.593082"
                                 z3="-0.000308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.990315"
                                 y3="-2.364176"
                                 z3="-0.000158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.677075"
                                 y3="-3.103046"
                                 z3="-0.002451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.064917"
                                 y3="-3.412512"
                                 z3="-0.001408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.494602"
                                 y3="0.038295"
                                 z3="1.222173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.498592"
                                 y3="0.042983"
                                 z3="-1.221191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.715983"
                                 y3="-0.673567"
                                 z3="1.223628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.719968"
                                 y3="-0.668913"
                                 z3="-1.221392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.332204"
                                 y3="-1.031789"
                                 z3="0.001428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.945751"
                                 y3="2.164162"
                                 z3="0.00149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.621108"
                                 y3="-0.247586"
                                 z3="0.001661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.915092"
                                 y3="2.964177"
                                 z3="-0.000688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.32339"
                                 y3="3.867973"
                                 z3="0.000685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.833666"
                                 y3="-1.587926"
                                 z3="-0.002937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.068795"
                                 y3="4.661834"
                                 z3="-0.000457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.066947"
                                 y3="-2.573658"
                                 z3="0.000497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.063022"
                                 y3="-3.911064"
                                 z3="-0.003607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.40016"
                                 y3="-4.455536"
                                 z3="-0.001673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.017734"
                                 y3="0.314187"
                                 z3="2.169471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.024789"
                                 y3="0.322475"
                                 z3="-2.168975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.186318"
                                 y3="-0.944248"
                                 z3="2.175889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.193381"
                                 y3="-0.936002"
                                 z3="-2.173142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.279164"
                                 y3="-1.583409"
                                 z3="0.00192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C20H14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.21399999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H14/c1-2-7-15(8-3-1)19-12-6-10-17-14-13-16-9-4-5-11-18(16)20(17)19/h1-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,15,14,12,16,17,13,10,11,9,8,6,7,5,3,2,4,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5s6;s4;s3;s2;s9s10;s5;s11;s13s14;s7;s7;s16;s17;s18s19;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4882104 0.3156756 0.2058821</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= 11026 NPrTT= 57078 LenC2= 10051 LenP2D= 33262.</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= 228 RedAO= T EigKep= 2.81D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 224 224 224 224 224 MxSgAt= 34 MxSgA2= 34.</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">-769.257647020691</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.355098485396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097451464705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.468895063091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113796577695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.295072036012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.173823027078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.473801028408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.178728992395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.493523808210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019722779802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.493691929971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000168121761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.493713106774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021176803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.493748453630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035346856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.493748254681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000198949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.493748869981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000615300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.493748949150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.493748989454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.493748991203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.493748991331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.493748991334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.493748991350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-769.493748991</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.653475430048e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.496638409377e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.606224040720e+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=346956733.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177682 IEndB=      177682 NGot=   939524096 MDV=   598571744</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598571744 LenY=   598519319</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=  26106 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 939523524 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=346789158.</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= 26106 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 8.40D+02 1.97D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 1.18D+02 1.58D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 1.09D+00 1.04D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 6.61D-04 1.96D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 1.91D-07 3.06D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 1.82D-11 4.31D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 5.13D-15 8.94D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 505 with 105 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 218.97 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">264.716 -4.165 271.371 -0.085 -0.033 120.816</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">514.286 -10.628 593.422 -0.282 -0.125 233.375</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">PT3047.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-21T13:21:07.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-9.92485 -9.92015 -9.91993 -9.91935 -9.91717 -9.91469 -9.91008 -9.90999 -9.90949 -9.90736 -9.90735 -9.90616 -9.90526 -9.90477 -9.90451 -9.90433 -9.90401 -9.90309 -9.90198 -9.89665 -0.80237 -0.78190 -0.76779 -0.73414 -0.70906 -0.69180 -0.67635 -0.67259 -0.65206 -0.64286 -0.57515 -0.56391 -0.55180 -0.54698 -0.53961 -0.51538 -0.47901 -0.47357 -0.45658 -0.44004 -0.42762 -0.42301 -0.40594 -0.40554 -0.39009 -0.38139 -0.37687 -0.37481 -0.37322 -0.36157 -0.35415 -0.34484 -0.33183 -0.32466 -0.31865 -0.31662 -0.30388 -0.30260 -0.28904 -0.28289 -0.27729 -0.25434 -0.23611 -0.22790 -0.22148 -0.20276 -0.19084</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="161">-0.06861 -0.06207 -0.04492 -0.04172 -0.02371 -0.00464 0.03281 0.08768 0.08859 0.09352 0.10592 0.11126 0.11310 0.12666 0.12686 0.13127 0.13346 0.13715 0.14297 0.14976 0.15033 0.15492 0.16084 0.17161 0.18944 0.19754 0.19957 0.20681 0.20955 0.21641 0.22307 0.22856 0.23607 0.24571 0.24995 0.25627 0.26447 0.27036 0.27687 0.28227 0.28416 0.28973 0.30411 0.30844 0.31080 0.31852 0.32183 0.33532 0.34171 0.34279 0.34884 0.35435 0.35644 0.35904 0.36236 0.36769 0.37160 0.37342 0.37505 0.37890 0.38314 0.39670 0.39925 0.40058 0.40224 0.41374 0.41424 0.41635 0.42228 0.42844 0.43369 0.44598 0.45578 0.45997 0.46473 0.47265 0.47540 0.48114 0.50230 0.50480 0.52640 0.53426 0.55231 0.55976 0.57169 0.57801 0.59826 0.60629 0.61290 0.61742 0.62096 0.62187 0.63548 0.64279 0.65442 0.67362 0.67374 0.68306 0.70178 0.71808 0.73113 0.74145 0.77578 0.79154 0.81942 0.84824 0.87438 0.88355 0.91568 0.91730 0.92046 0.93470 0.94533 0.95342 0.97022 0.99169 0.99950 1.01265 1.02068 1.02744 1.03116 1.07962 1.10649 1.12188 1.13382 1.15671 1.17037 1.18717 1.20979 1.22192 1.23245 1.24090 1.26263 1.29075 1.31844 1.32658 1.41395 1.43946 1.48022 1.50444 1.54170 22.26403 22.42435 22.47092 22.50559 22.54961 22.56170 22.58403 22.59198 22.62412 22.63808 22.66573 22.66766 22.69400 22.70153 22.72505 22.76789 22.77553 22.78281 22.79345 22.80407</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">0.081716 0.173278 0.429101 0.218217 0.419269 -0.482917 0.181929 -0.508562 -0.359530 -0.462791 -0.344627 -0.263629 -0.458654 -0.284401 -0.255239 -0.361715 -0.361775 -0.225671 -0.225725 -0.244975 0.235079 0.236731 0.251104 0.241473 0.260712 0.230903 0.238948 0.229104 0.228737 0.250311 0.250282 0.227886 0.227871 0.227561</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">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="20">0.081716 0.173278 0.429101 0.218217 0.419269 -0.247838 0.181929 -0.271831 -0.108426 -0.221319 -0.083914 -0.032726 -0.219706 -0.055296 -0.026503 -0.111404 -0.111493 0.002215 0.002146 -0.017414</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.29156469e-01 -1.70040707e-02 1.46103590e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.64716410e+02 -4.16508952e+00 2.71371134e+02 -8.54267960e-02 -3.29895671e-02 1.20816029e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-22.0965 -0.0004 0.0004 0.0004 8.6050 11.5391 13.1046 57.1464 64.7280</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="96">-21.8900 57.1204 64.7239 99.6946 119.7166 215.3942 219.5376 228.1598 240.9010 309.3708 327.6872 400.1618 406.2111 409.1595 450.0895 485.7557 499.6116 524.5069 534.2678 563.8883 574.1546 610.5852 612.7627 644.1636 663.0787 706.5391 713.0286 737.0338 756.0139 764.2325 773.4351 786.2726 816.2223 829.8722 854.6389 857.7879 887.5917 908.8672 917.7988 925.6433 960.7471 977.1951 978.7563 984.9158 986.9689 989.7559 994.8711 994.8839 1023.7491 1045.2368 1072.6855 1076.4644 1095.3447 1144.3699 1167.8838 1171.5096 1177.3249 1187.1832 1190.0973 1230.8004 1233.5798 1269.2277 1282.0434 1306.8446 1309.2930 1360.0140 1363.4397 1391.7816 1406.8828 1414.5598 1428.1253 1434.5895 1451.1627 1483.7793 1499.2248 1530.7552 1576.5942 1579.9500 1598.5277 1608.5829 1618.7672 1633.4936 3116.3932 3119.2239 3121.8011 3122.0361 3128.0333 3133.6215 3134.5757 3140.2091 3142.8939 3148.6187 3156.5567 3158.6721 3163.3277 3222.1927</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">4.0757 4.1199 5.0801 4.1029 4.3849 4.7930 4.1033 3.9043 6.0615 4.2749 4.0751 2.8422 6.3460 3.1012 5.1201 3.4911 5.3907 3.2267 5.9972 3.7567 3.2921 5.7559 7.2669 3.7809 6.0843 1.6846 5.7552 2.7918 1.2894 5.5986 2.0158 1.3560 2.0563 5.5105 1.9172 1.2742 1.6959 3.5285 1.4174 1.6255 1.3781 1.3584 1.3850 7.4234 6.2390 1.3798 1.3460 1.3382 2.5436 2.3096 2.4444 1.6098 2.1749 1.5056 1.2485 1.0528 1.1238 1.1242 1.3447 2.2404 1.6691 1.8498 2.0382 2.4428 1.3947 5.3717 6.0230 6.8529 3.0330 1.9056 2.2303 2.4816 2.2762 2.5421 3.4956 4.5474 7.0363 5.9725 5.8215 6.1542 6.1424 6.9195 1.0862 1.0863 1.0846 1.0863 1.0877 1.0909 1.0914 1.0925 1.0988 1.0968 1.0992 1.0998 1.1017 1.0911</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0012 0.0079 0.0125 0.0240 0.0370 0.1310 0.1165 0.1197 0.2073 0.2411 0.2578 0.2682 0.6170 0.3059 0.6111 0.4853 0.7928 0.5230 1.0086 0.7038 0.6394 1.2643 1.6076 0.9244 1.5761 0.4955 1.7240 0.8935 0.4342 1.9265 0.7105 0.4939 0.8071 2.2359 0.8251 0.5524 0.7872 1.7173 0.7035 0.8206 0.7494 0.7643 0.7817 4.2428 3.5807 0.7964 0.7849 0.7804 1.5707 1.4867 1.6572 1.0991 1.5374 1.1617 1.0033 0.8513 0.9177 0.9335 1.1221 1.9996 1.4964 1.7557 1.9738 2.4580 1.4087 5.8540 6.5968 7.8211 3.5371 2.2466 2.6801 3.0091 2.8242 3.2974 4.6292 6.2780 10.3047 8.7840 8.7644 9.3823 9.4833 10.8782 6.2153 6.2272 6.2276 6.2382 6.2707 6.3113 6.3182 6.3473 6.3951 6.4066 6.4527 6.4649 6.4955 6.6742</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">0.0104 0.0276 0.2669 0.7839 1.1716 0.6488 0.0810 3.4353 0.2855 0.1323 2.4169 0.0509 0.1750 3.7108 0.0045 0.8602 0.4383 4.4162 3.3915 11.5786 0.0015 0.6471 5.1531 0.0662 2.3533 48.9735 0.8175 39.6325 47.4742 0.4267 43.8671 0.2261 4.8092 0.9725 61.6538 2.3715 20.2720 3.2304 6.3796 3.0165 1.2923 1.9162 0.0205 2.5357 1.0629 0.6636 0.2020 0.1903 6.6937 4.5847 2.2374 8.3618 4.2833 4.8028 1.2367 0.0223 6.7244 0.6176 1.1432 0.0423 2.3709 6.0806 3.2127 11.9170 0.6830 0.8037 0.1077 0.0609 5.5238 0.0100 7.7404 17.3268 14.0198 10.8236 3.3386 1.7859 3.3362 1.3852 1.5982 7.4524 0.8370 0.5239 0.8689 3.0719 0.9875 2.3678 0.8418 13.7903 15.3524 16.5897 44.2735 33.6651 46.4021 26.0411 23.0651 5.3803</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="34">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</array>
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                     </module>
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                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="34">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</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="34">12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">254.10955</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">3696.64605 5717.07587 8765.89557</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99995 -0.01012 -2.0E-5 0.01012 0.99995 -2.0E-5 2.0E-5 2.0E-5 1.0</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                            dataType="xsd:double"
                            dictRef="cc:rottemp"
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                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.48821 0.31568 0.20588</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">710197.8</scalar>
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.270500</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.284127</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.285071</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.230220</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-769.223249</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-769.209622</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-769.208678</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-769.263529</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">178.292</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">58.875</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">115.445</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">42.498</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">33.582</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">176.515</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">52.914</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">39.365</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.975</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.554</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.971</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.308</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.604</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.949</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.460</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.609</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.933</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.105</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.645</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.818</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.997</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.647</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.811</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.963</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.651</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.798</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.893</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.658</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.778</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.796</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.699</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.656</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.366</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.711</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.620</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.271</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.766</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.470</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.962</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.771</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.457</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.940</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.774</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.450</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.930</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.809</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.361</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.796</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.842</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.282</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.695</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.855</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.251</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.659</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.879</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.196</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.600</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.889</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.174</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.578</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.920</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.109</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.516</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.930</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.087</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.496</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.970</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.009</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.432</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.972</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.005</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.428</scalar>
                        </list>
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                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.336987e+19</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">18.527614</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.434402e+04</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">3.637892</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">8.376555</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.159216e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.201987</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.885772</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.487232e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.687735</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.399080</scalar>
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                  </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">0.3283 -0.0432 0.0004</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.3311</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-100.4542 -104.4862 -117.0922</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.6966 -0.0185 -0.0123</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.8900 2.8580 -9.7480 -3.6966 -0.0185 -0.0123</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-16.5548 8.1692 0.0253 -16.4316 -23.4624 -0.0388 28.9984 -2.7852 -0.0121 -0.0627</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3853.2672 -2395.3168 -359.4968 -121.1355 -0.5219 22.6702 0.1229 -0.0355 -0.1829 -1062.0567 -759.5644 -578.3465 -0.1896 0.0410 -21.6965</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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