<?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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000055782</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="4.2130" y3="2.0595" z3="0.9270"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.2882"
                        y3="-0.6673"
                        z3="-0.0554"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.1376"
                        y3="0.7110"
                        z3="-0.1200"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.9511"
                        y3="-1.2839"
                        z3="0.0462"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.2870"
                        y3="1.0063"
                        z3="-0.0562"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.9678"
                        y3="-0.2411"
                        z3="0.0477"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.5097"
                        y3="-1.3366"
                        z3="-0.0882"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.2630"
                        y3="1.5070"
                        z3="-0.2248"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.5226"
                        y3="0.8825"
                        z3="-0.2619"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.6535"
                        y3="-0.5215"
                        z3="-0.1950"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.0127"
                        y3="-2.6627"
                        z3="0.1224"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.4418"
                        y3="-2.7414"
                        z3="-0.0102"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.9822"
                        y3="2.2001"
                        z3="-0.0806"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.3461"
                        y3="-0.2987"
                        z3="0.1275"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.1915"
                        y3="-3.3885"
                        z3="0.0936"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.7520"
                        y3="1.7243"
                        z3="-0.3751"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.3765"
                        y3="2.1420"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.0495"
                        y3="0.9090"
                        z3="0.1028"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.1769"
                        y3="2.5880"
                        z3="-0.2754"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.6399"
                        y3="-0.9791"
                        z3="-0.2240"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.9605"
                        y3="-3.1845"
                        z3="0.2027"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.3505"
                        y3="-3.3376"
                        z3="-0.0294"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.4748"
                        y3="3.1552"
                        z3="-0.1593"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.8748"
                        y3="-1.2420"
                        z3="0.2068"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.1599"
                        y3="-4.4739"
                        z3="0.1526"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.5518"
                        y3="1.1949"
                        z3="-0.9035"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.5552"
                        y3="2.6487"
                        z3="-0.9288"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.9534"
                        y3="3.0633"
                        z3="-0.0163"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.1348"
                        y3="0.8986"
                        z3="0.1639"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.4609"
                        y3="2.4046"
                        z3="1.4378"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
               </bondArray>
               <formula concise="C 17 H 12 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.1812999999999</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/C17H12O/c18-10-11-8-12-4-3-7-15-13-5-1-2-6-14(13)16(9-11)17(12)15/h1-9,18H,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,12,14,13,11,10,8,16,9,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:30OC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s8;s7s9;s4;s7;s5;s6;s11s12;s1s9;s13;s14s17;s8;s10;s11;s12;s13;s14;s15;s16;s16;s17;s18;s1;/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-23071.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=000055782.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000055782</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="30">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">16 30 3 4 7 5 8 6 11 6 13 14 10 12 9 19 10 16 20 15 21 15 22 17 23 18 24 25 26 27 18 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.4214 0.9725 1.388 1.3879 1.3932 1.4563 1.3824 1.4564 1.3823 1.4249 1.3817 1.3818 1.4086 1.4086 1.4064 1.0856 1.4117 1.4943 1.0878 1.4063 1.0849 1.4117 1.087 1.3978 1.0844 1.3978 1.0843 1.0875 1.0951 1.0954 1.4085 1.0871 1.0871</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">16 3 3 4 2 2 5 2 2 6 3 3 6 4 4 5 2 2 10 3 3 9 8 8 10 7 7 9 4 4 15 7 7 15 5 5 17 6 6 18 11 11 12 1 1 1 9 9 26 13 13 18 14 14 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">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 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">30 4 7 7 5 8 8 6 11 11 6 13 13 5 14 14 10 12 12 9 19 19 10 16 16 9 20 20 15 21 21 15 22 22 17 23 23 18 24 24 12 25 25 9 26 27 26 27 27 18 28 28 17 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">108.3027 110.3451 124.8245 124.8304 107.7858 119.1416 133.0726 107.7769 119.1412 133.0818 107.0421 131.8079 121.1499 107.05 131.7998 121.1502 115.8318 115.8191 128.3491 118.3867 120.8187 120.7945 121.5622 119.2557 119.1821 120.2532 119.6662 120.0805 118.3929 121.5176 120.0895 120.2602 120.3798 119.36 117.7066 121.7935 120.4999 117.7035 121.7937 120.5028 121.5562 119.2834 119.1604 109.2866 108.6123 108.8035 111.4145 111.4628 107.1752 121.1455 119.5518 119.3027 121.1442 119.5467 119.3091</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="85">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">30 30 30 4 4 7 7 3 3 7 7 3 3 4 4 2 2 8 8 2 2 5 5 2 2 11 11 2 2 6 6 3 3 13 13 3 3 6 6 4 4 5 5 2 2 12 12 2 2 10 10 3 3 19 19 8 8 16 16 8 8 8 10 10 10 4 4 21 21 7 7 22 22 5 5 23 23 6 6 24 24 13 13 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">16 16 16 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 6 6 6 6 13 13 13 13 14 14 14 14 10 10 10 10 12 12 12 12 9 9 9 9 10 10 10 10 16 16 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="85">9 26 27 5 8 5 8 6 11 6 11 10 12 10 12 6 13 6 13 9 19 9 19 5 14 5 14 15 21 15 21 4 14 4 14 17 23 17 23 18 24 18 24 9 20 9 20 15 22 15 22 10 16 10 16 7 20 7 20 1 26 27 1 26 27 12 25 12 25 11 25 11 25 18 28 18 28 17 29 17 29 14 29 14 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="85">-49.6747 -171.4115 72.2401 0.0072 -179.9982 179.9933 -0.012 -0.0061 179.989 -179.9923 0.0028 0.0133 -179.9904 179.9975 -0.0062 -0.0054 179.9967 -179.999 0.0031 0.0022 -179.8868 179.9952 0.1062 0.0025 -179.9997 -179.9916 0.0061 -0.0001 -179.9967 179.9935 -0.0031 0.0017 -179.9963 179.9999 0.0019 179.9997 -0.0073 0.002 179.995 -179.9983 -0.0001 -0.0008 179.9973 -0.0051 179.8875 179.999 -0.1083 0.007 -179.9995 -179.9972 -0.0037 0.0053 179.9919 179.8942 -0.1191 -0.0037 -179.8959 -179.9904 0.1174 90.0124 -149.9576 -30.2866 -90.0007 30.0293 149.7004 0.0012 -179.9974 179.9978 -0.0007 -0.0048 179.9937 -179.9984 0.0001 -0.0069 179.9952 180.0 0.0021 -0.0041 -179.9932 179.9977 0.0086 0.0082 179.9973 -179.994 -0.0048</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">180</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 8778 NPrTT= 45564 LenC2= 8016 LenP2D= 27117.</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= 204 RedAO= T EigKep= 7.17D-05 NBF= 204</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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 16 out of a maximum of 180</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="84">0.00133 0.00657 0.01597 0.01708 0.01743 0.01897 0.01935 0.01953 0.01972 0.01976 0.01987 0.02011 0.02031 0.02038 0.02068 0.02080 0.02096 0.02122 0.02141 0.02177 0.02225 0.02231 0.02242 0.02261 0.02333 0.06122 0.07127 0.11114 0.14266 0.14987 0.15675 0.16000 0.16000 0.16000 0.16002 0.16009 0.16041 0.16183 0.16668 0.21999 0.22006 0.22159 0.22607 0.23114 0.23392 0.23637 0.24260 0.24546 0.24983 0.25012 0.25052 0.30717 0.33507 0.34264 0.34384 0.34936 0.35084 0.35119 0.35147 0.35157 0.35170 0.35327 0.35426 0.35477 0.35515 0.35879 0.37533 0.39443 0.39969 0.41341 0.42145 0.42662 0.42824 0.43153 0.43947 0.45063 0.45651 0.45739 0.45918 0.47695 0.47739 0.48009 0.50907 0.53368</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.05764100D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00027398 0.00000041</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000040 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="173">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="173">2.77585 1.87338 2.70601 2.70547 2.67714 2.80462 2.64057 2.80472 2.64384 2.73077 2.65882 2.65855 2.71501 2.71902 2.72544 2.07353 2.66047 2.88399 2.07115 2.71863 2.07043 2.65528 2.07166 2.68043 2.07054 2.68048 2.07036 2.07119 2.08806 2.10021 2.67683 2.07043 2.07047 1.89631 1.94486 2.16400 2.17432 1.85388 2.06527 2.36398 1.85346 2.06311 2.36662 1.88587 2.29719 2.10013 1.88672 2.29644 2.10003 2.03379 2.02675 2.22265 2.08202 2.12328 2.07789 2.11971 2.06916 2.09429 2.10150 2.10619 2.07544 2.06971 2.12945 2.08403 2.09307 2.09440 2.09572 2.07619 2.11162 2.09537 2.07601 2.11150 2.09568 2.13942 2.06625 2.07752 1.98469 1.80885 1.93700 1.93493 1.91590 1.87746 2.10670 2.08952 2.08696 2.10731 2.08936 2.08651 -0.98938 -3.09171 1.18087 0.00107 3.13388 -3.13606 -0.00325 -0.00026 -3.14053 3.13684 -0.00343 -0.00318 3.13993 -3.13973 0.00338 -0.00147 3.14158 -3.13205 0.01100 0.01109 -3.12983 3.14067 -0.00026 -0.00068 3.14121 3.13925 -0.00205 0.00065 -3.14087 -3.13912 0.00254 0.00133 -3.14051 -3.14152 -0.00019 3.14050 -0.00032 0.00051 -3.14030 3.14107 -0.00025 -0.00020 -3.14152 0.00152 -3.12856 3.14140 0.01132 -0.00063 3.13953 -3.14051 -0.00035 -0.01299 3.12158 3.12795 -0.02066 0.00645 3.13672 -3.12803 0.00225 2.65045 -1.60294 0.46887 -0.49805 1.53174 -2.67964 0.00196 -3.14023 -3.13970 0.00130 -0.00197 3.14022 3.14105 0.00006 -0.00046 3.14152 3.14036 -0.00085 0.00025 3.14157 3.14157 -0.00029 0.00008 -3.14124 3.14129 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="173">0.00006 -0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="173">0.00015 -0.00006 -0.00004 -0.00010 -0.00004 -0.00001 0.00006 -0.00004 0.00003 -0.00001 0.00004 0.00004 0.00005 -0.00003 0.00001 -0.00003 0.00005 -0.00003 -0.00003 -0.00001 0.00000 0.00007 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00004 -0.00006 0.00004 0.00000 0.00000 -0.00009 -0.00003 0.00002 0.00002 0.00002 0.00000 -0.00002 0.00006 -0.00001 -0.00006 -0.00001 0.00000 0.00001 -0.00004 0.00001 0.00003 0.00002 0.00003 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00011 -0.00010 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00002 -0.00004 0.00002 0.00001 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00006 -0.00004 -0.00011 0.00011 0.00013 -0.00005 0.00002 0.00005 -0.00008 0.00002 0.00006 -0.00008 -0.00149 -0.00158 -0.00144 -0.00008 0.00007 -0.00006 0.00009 0.00007 -0.00001 0.00005 -0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00006 0.00004 -0.00013 -0.00014 -0.00007 0.00005 0.00014 0.00025 -0.00003 -0.00002 0.00007 0.00008 0.00003 0.00005 -0.00008 -0.00006 -0.00002 -0.00003 0.00000 -0.00002 0.00003 0.00004 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00007 0.00003 -0.00008 0.00002 0.00000 0.00006 0.00000 0.00007 -0.00002 -0.00018 -0.00013 -0.00029 0.00010 -0.00001 0.00025 0.00015 0.00003 0.00002 0.00010 -0.00013 -0.00013 -0.00005 -0.00002 0.00001 -0.00004 0.00000 0.00001 -0.00003 -0.00006 -0.00009 0.00000 0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="173">0.00007 0.00003 -0.00002 0.00002 0.00006 -0.00001 -0.00001 0.00001 0.00001 0.00004 0.00000 -0.00001 -0.00006 0.00000 -0.00006 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00004 0.00000 0.00000 0.00000 0.00010 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00004 -0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00004 -0.00004 -0.00002 -0.00002 0.00004 0.00002 0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00003 -0.00005 -0.00003 -0.00009 0.00017 -0.00002 -0.00003 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00111 -0.00101 -0.00104 0.00015 0.00000 0.00005 -0.00010 -0.00012 -0.00004 -0.00002 0.00006 -0.00008 -0.00001 -0.00020 -0.00012 -0.00012 -0.00011 0.00006 0.00007 0.00010 0.00016 -0.00010 -0.00004 0.00004 0.00005 -0.00006 -0.00004 0.00000 -0.00008 0.00011 0.00002 0.00005 0.00004 0.00005 0.00003 -0.00005 -0.00002 -0.00005 -0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00026 -0.00020 0.00017 -0.00029 0.00012 -0.00006 0.00020 0.00003 0.00008 0.00024 0.00002 0.00018 -0.00027 0.00019 -0.00043 0.00002 0.00022 0.00008 0.00005 0.00039 0.00024 0.00021 0.00000 -0.00005 0.00009 0.00004 -0.00006 -0.00002 0.00011 0.00016 0.00002 0.00000 -0.00001 -0.00003 -0.00005 0.00000 -0.00002 0.00002 0.00003 -0.00001 0.00005 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="173">0.00022 -0.00004 -0.00006 -0.00008 0.00001 -0.00002 0.00005 -0.00003 0.00004 0.00002 0.00004 0.00003 -0.00001 -0.00003 -0.00004 -0.00001 0.00006 -0.00005 -0.00002 -0.00002 0.00000 0.00005 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00002 0.00004 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00004 0.00002 -0.00006 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00011 -0.00012 -0.00001 0.00006 -0.00004 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00003 -0.00004 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00002 0.00005 -0.00003 -0.00009 -0.00012 0.00006 0.00009 0.00010 -0.00005 0.00002 0.00007 -0.00009 0.00002 0.00007 -0.00010 -0.00260 -0.00258 -0.00248 0.00006 0.00007 -0.00001 -0.00001 -0.00004 -0.00005 0.00003 0.00003 -0.00010 -0.00002 -0.00019 -0.00010 -0.00006 -0.00007 -0.00006 -0.00008 0.00003 0.00021 0.00004 0.00021 0.00001 0.00004 0.00001 0.00004 0.00004 -0.00003 0.00003 -0.00004 0.00003 0.00001 0.00004 0.00002 -0.00002 0.00002 -0.00003 0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00019 -0.00017 0.00009 -0.00027 0.00011 0.00000 0.00021 0.00010 0.00006 0.00006 -0.00011 -0.00011 -0.00017 0.00018 -0.00018 0.00017 0.00025 0.00010 0.00015 0.00026 0.00011 0.00016 -0.00002 -0.00003 0.00005 0.00003 -0.00006 -0.00004 0.00005 0.00006 0.00002 0.00002 -0.00001 -0.00002 -0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="173">2.77607 1.87334 2.70595 2.70539 2.67715 2.80460 2.64062 2.80469 2.64388 2.73079 2.65886 2.65858 2.71500 2.71899 2.72539 2.07353 2.66053 2.88394 2.07113 2.71861 2.07043 2.65534 2.07165 2.68040 2.07053 2.68045 2.07035 2.07118 2.08802 2.10019 2.67687 2.07044 2.07047 1.89631 1.94484 2.16402 2.17431 1.85391 2.06528 2.36395 1.85350 2.06313 2.36656 1.88584 2.29720 2.10014 1.88668 2.29646 2.10004 2.03378 2.02676 2.22265 2.08201 2.12326 2.07792 2.11972 2.06928 2.09417 2.10149 2.10624 2.07540 2.06970 2.12943 2.08405 2.09307 2.09442 2.09569 2.07615 2.11163 2.09540 2.07597 2.11151 2.09571 2.13940 2.06630 2.07749 1.98461 1.80872 1.93706 1.93502 1.91599 1.87741 2.10672 2.08960 2.08687 2.10733 2.08944 2.08642 -0.99198 -3.09430 1.17839 0.00113 3.13395 -3.13607 -0.00325 -0.00031 -3.14058 3.13687 -0.00341 -0.00328 3.13991 -3.13992 0.00328 -0.00153 3.14151 -3.13211 0.01093 0.01112 -3.12963 3.14071 -0.00004 -0.00067 3.14124 3.13926 -0.00201 0.00069 -3.14090 -3.13909 0.00250 0.00136 -3.14051 -3.14148 -0.00017 3.14048 -0.00030 0.00048 -3.14030 3.14105 -0.00028 -0.00018 -3.14151 0.00171 -3.12873 3.14149 0.01106 -0.00051 3.13954 -3.14030 -0.00025 -0.01294 3.12165 3.12783 -0.02077 0.00628 3.13690 -3.12821 0.00242 2.65070 -1.60284 0.46902 -0.49780 1.53184 -2.67948 0.00194 -3.14026 -3.13965 0.00133 -0.00203 3.14017 3.14110 0.00012 -0.00044 3.14153 3.14035 -0.00086 0.00022 3.14158 3.14155 -0.00028 0.00009 -3.14126 3.14130 -0.00005</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">0.000062 0.000009 0.002648 0.000274</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">-7.348406e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">16 30 3 4 7 5 8 6 11 6 13 14 10 12 9 19 10 16 20 15 21 15 22 17 23 18 24 25 26 27 18 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.4689 0.9913 1.432 1.4317 1.4167 1.4841 1.3973 1.4842 1.3991 1.4451 1.407 1.4068 1.4367 1.4388 1.4422 1.0973 1.4079 1.5261 1.096 1.4386 1.0956 1.4051 1.0963 1.4184 1.0957 1.4184 1.0956 1.096 1.105 1.1114 1.4165 1.0956 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">16 3 3 4 2 2 5 2 2 6 3 3 6 4 4 5 2 2 10 3 3 9 8 8 10 7 7 9 4 4 15 7 7 15 5 5 17 6 6 18 11 11 12 1 1 1 9 9 26 13 13 18 14 14 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">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 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">30 4 7 7 5 8 8 6 11 11 6 13 13 5 14 14 10 12 12 9 19 19 10 16 16 9 20 20 15 21 21 15 22 22 17 23 23 18 24 24 12 25 25 9 26 27 26 27 27 18 28 28 17 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">108.6507 111.4321 123.9881 124.5793 106.2197 118.3315 135.4461 106.1952 118.2072 135.5976 108.0521 131.6191 120.3287 108.1008 131.5761 120.3231 116.5277 116.1241 127.3482 119.291 121.6548 119.0542 121.4506 118.5542 119.994 120.4073 120.6756 118.9139 118.5855 122.0084 119.4062 119.9239 120.0001 120.0759 118.9569 120.987 120.0561 118.9465 120.9801 120.0734 122.5797 118.3872 119.0331 113.7146 103.6393 110.9819 110.8632 109.7727 107.5708 120.7048 119.721 119.5742 120.74 119.7117 119.5484</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">30 30 30 4 4 7 7 3 3 7 7 3 3 4 4 2 2 8 8 2 2 5 5 2 2 11 11 2 2 6 6 3 3 13 13 3 3 6 6 4 4 5 5 2 2 12 12 2 2 10 10 3 3 19 19 8 8 16 16 8 8 8 10 10 10 4 4 21 21 7 7 22 22 5 5 23 23 6 6 24 24 13 13 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">16 16 16 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 6 6 6 6 13 13 13 13 14 14 14 14 10 10 10 10 12 12 12 12 9 9 9 9 10 10 10 10 16 16 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">9 26 27 5 8 5 8 6 11 6 11 10 12 10 12 6 13 6 13 9 19 9 19 5 14 5 14 15 21 15 21 4 14 4 14 17 23 17 23 18 24 18 24 9 20 9 20 15 22 15 22 10 16 10 16 7 20 7 20 1 26 27 1 26 27 12 25 12 25 11 25 11 25 18 28 18 28 17 29 17 29 14 29 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">-56.6871 -177.1422 67.659 0.0613 179.5583 -179.6831 -0.1861 -0.0152 -179.9393 179.7275 -0.1966 -0.1822 179.9046 -179.8933 0.1935 -0.0842 179.9994 -179.4531 0.6305 0.6354 -179.3263 179.947 -0.0147 -0.0389 179.9779 179.8655 -0.1177 0.0374 -179.9586 -179.8584 0.1455 0.0764 -179.9382 -179.9961 -0.0107 179.9372 -0.0183 0.0293 -179.9262 179.9701 -0.0143 -0.0114 -179.9957 0.0869 -179.2532 179.9889 0.6488 -0.0359 179.882 -179.9382 -0.0203 -0.7445 178.8535 179.2183 -1.1838 0.3695 179.7211 -179.2228 0.1289 151.8597 -91.8418 26.8642 -28.5364 87.7622 -153.5318 0.1122 -179.9219 -179.8917 0.0743 -0.113 179.9212 179.9692 0.0034 -0.0264 179.9956 179.9295 -0.0485 0.0145 179.9987 179.999 -0.0168 0.0045 -179.9798 179.9825</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="4.2130" y3="2.0595" z3="0.9270">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.2882"
                                 y3="-0.6673"
                                 z3="-0.0554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.1376"
                                 y3="0.7110"
                                 z3="-0.1200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.9511"
                                 y3="-1.2839"
                                 z3="0.0462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.2870"
                                 y3="1.0063"
                                 z3="-0.0562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.9678"
                                 y3="-0.2411"
                                 z3="0.0477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.5097"
                                 y3="-1.3366"
                                 z3="-0.0882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.2630"
                                 y3="1.5070"
                                 z3="-0.2248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.5226"
                                 y3="0.8825"
                                 z3="-0.2619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.6535"
                                 y3="-0.5215"
                                 z3="-0.1950">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.0127"
                                 y3="-2.6627"
                                 z3="0.1224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.4418"
                                 y3="-2.7414"
                                 z3="-0.0102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.9822"
                                 y3="2.2001"
                                 z3="-0.0806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.3461"
                                 y3="-0.2987"
                                 z3="0.1275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.1915"
                                 y3="-3.3885"
                                 z3="0.0936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.7520"
                                 y3="1.7243"
                                 z3="-0.3751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.3765"
                                 y3="2.1420"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.0495"
                                 y3="0.9090"
                                 z3="0.1028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.1769"
                                 y3="2.5880"
                                 z3="-0.2754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.6399"
                                 y3="-0.9791"
                                 z3="-0.2240">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.9605"
                                 y3="-3.1845"
                                 z3="0.2027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.3505"
                                 y3="-3.3376"
                                 z3="-0.0294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.4748"
                                 y3="3.1552"
                                 z3="-0.1593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.8748"
                                 y3="-1.2420"
                                 z3="0.2068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.1599"
                                 y3="-4.4739"
                                 z3="0.1526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.5518"
                                 y3="1.1949"
                                 z3="-0.9035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.5552"
                                 y3="2.6487"
                                 z3="-0.9288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.9534"
                                 y3="3.0633"
                                 z3="-0.0163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.1348"
                                 y3="0.8986"
                                 z3="0.1639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.4609"
                                 y3="2.4046"
                                 z3="1.4378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 12 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1812999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H12O/c18-10-11-8-12-4-3-7-15-13-5-1-2-6-14(13)16(9-11)17(12)15/h1-9,18H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,12,14,13,11,10,8,16,9,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:30OC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s8;s7s9;s4;s7;s5;s6;s11s12;s1s9;s13;s14s17;s8;s10;s11;s12;s13;s14;s15;s16;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 4.878996 0.000000 4.418546 1.388007 0.000000 6.214665 1.387942 2.278709 0.000000 5.685588 2.298302 1.456282 2.316966 0.000000 6.653437 2.298219 2.316749 1.456404 1.424883 0.000000 4.457797 1.393234 2.465022 2.465031 3.648525 3.648506 0.000000 3.214716 2.388831 1.382434 3.572786 2.604156 3.683501 2.857548 0.000000 2.378290 2.727098 2.395365 4.105461 3.817157 4.639183 2.445515 1.406403 0.000000 3.217528 2.373898 2.802576 3.692231 4.228591 4.636156 1.408571 2.459510 1.411675 0.000000 7.089040 2.388635 3.572646 1.382277 3.683572 2.604216 2.857516 4.762957 5.021402 4.257523 0.000000 5.621969 2.373758 3.692162 2.802402 4.636132 4.228501 1.408601 4.257573 3.790004 2.535808 2.459339 0.000000 6.278179 3.657504 2.590854 3.635588 1.381686 2.444612 4.970077 3.321521 4.697038 5.376794 4.962657 6.012250 0.000000 7.958662 3.657520 3.635508 2.590995 2.444722 1.381809 4.970167 4.962708 5.999042 6.012391 3.321638 5.376777 2.854388 0.000000 6.822589 2.726991 4.105415 2.395229 4.639253 3.817173 2.445608 5.021495 4.878714 3.790043 1.406312 1.411653 5.998981 4.697087 0.000000 1.421388 4.221359 3.762411 5.598742 5.099877 6.062810 3.805171 2.502984 1.494278 2.506543 6.495817 5.041096 5.761438 7.397848 6.248005 0.000000 7.646324 4.617931 3.796196 4.197794 2.378866 2.768729 5.998618 4.688156 6.037749 6.594940 5.356083 6.860300 1.397847 2.444207 6.582232 7.150583 0.000000 8.382831 4.617942 4.197696 3.796327 2.768782 2.378916 5.998659 5.356079 6.582265 6.860410 4.688238 6.594889 2.444239 1.397827 6.037770 7.858531 1.408455 0.000000 3.308018 3.381592 2.151144 4.429833 2.936090 4.242327 3.943131 1.085603 2.172515 3.443226 5.702845 5.342566 3.188781 5.380789 6.068420 2.717914 4.583484 5.502484 0.000000 3.299445 3.370391 3.890162 4.609034 5.314538 5.662576 2.164255 3.439527 2.171486 1.087761 4.959959 2.825430 6.460332 7.027851 4.218713 2.709939 7.682539 7.924556 4.335114 0.000000 8.132420 3.385198 4.436336 2.157698 4.252462 2.947487 3.942289 5.708229 6.070793 5.342165 1.084919 3.437631 5.392091 3.202091 2.164399 7.553994 5.515221 4.596808 6.587383 6.034098 0.000000 5.788981 3.374057 4.614791 3.888954 5.665827 5.314318 2.171268 4.969003 4.230002 2.837191 3.433606 1.086995 7.031432 6.458389 2.163100 5.263700 7.926249 7.681868 6.045708 2.694985 4.319957 0.000000 5.893359 4.210757 2.928394 4.474606 2.159553 3.438132 5.393381 3.196311 4.599445 5.528314 5.843017 6.580173 1.084373 3.938711 6.757257 5.423420 2.160666 3.426834 2.714168 6.576989 6.368575 7.536992 0.000000 8.765335 4.210653 4.474412 2.928407 3.438129 2.159575 5.393405 5.842967 6.757211 6.580218 3.196424 5.528248 3.938602 1.084263 4.599464 8.204000 3.426725 2.160587 6.357758 7.531628 2.727245 6.572799 5.022887 0.000000 7.727395 3.814437 5.192109 3.379607 5.671835 4.738640 3.423828 6.093474 5.869002 4.686185 2.157857 2.161325 7.013220 5.452060 1.087462 7.183268 7.503298 6.833531 7.147580 4.946297 2.482168 2.474476 7.808501 5.169808 0.000000 2.052571 4.729202 4.509234 6.109688 5.902972 6.743298 4.040740 3.372573 2.151022 2.655474 6.848154 5.095541 6.661888 8.103742 6.404216 1.095058 8.035646 8.664684 3.704752 2.453479 7.925457 5.114033 6.380950 8.841880 7.248409 0.000000 2.055201 4.736240 4.011088 6.059926 5.187081 6.309360 4.557773 2.655800 2.151855 3.376639 7.083904 5.862036 5.619919 7.578316 6.986241 1.095367 7.012008 7.869067 2.467170 3.696600 8.107371 6.172197 5.113665 8.463571 7.964227 1.762778 0.000000 8.281758 5.648900 4.720207 5.283546 3.367867 3.855614 7.014966 5.447602 6.837747 7.518900 6.438480 7.924819 2.152877 3.419435 7.669289 7.829103 1.087143 2.159729 5.158781 8.604786 6.561602 8.983922 2.484422 4.311793 8.588198 8.753083 7.575198 0.000000 9.450470 5.648811 5.283370 4.720223 3.855594 3.367834 7.014917 6.438407 7.669246 7.924841 5.447595 7.518748 3.419440 2.152742 6.837663 8.941337 2.159736 1.087068 6.548634 8.981736 5.171981 8.603050 4.311879 2.484272 7.543059 9.749736 8.931570 2.472671 0.000000 0.972453 4.661785 4.042196 5.916699 5.170090 6.197007 4.486918 2.898394 2.467018 3.446736 6.886284 5.714437 5.654617 7.440428 6.786447 1.958100 6.991830 7.773362 2.861004 3.773996 7.883850 6.029803 5.241685 8.284054 7.737060 2.852214 2.381023 7.584203 8.819122 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6726311 0.3500435 0.2350076</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-9.91303 -9.91218 -9.91173 -9.91151 -9.90943 -9.90787 -9.90777 -9.90744 -9.90520 -9.90485 -9.90459 -9.90437 -9.89336 -0.94610 -0.84027 -0.78961 -0.76722 -0.74363 -0.70193 -0.69436 -0.66579 -0.65665 -0.62559 -0.59138 -0.57663 -0.54920 -0.53448 -0.52114 -0.47686 -0.47278 -0.46341 -0.45124 -0.43826 -0.41893 -0.40983 -0.39795 -0.38979 -0.38691 -0.38273 -0.37834 -0.36789 -0.36290 -0.35124 -0.33336 -0.32095 -0.31072 -0.30910 -0.29963 -0.29505 -0.28015 -0.27439 -0.24620 -0.23429 -0.21848 -0.20243 -0.19706</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.09998 -0.05345 -0.03794 -0.01488 0.01776 0.03909 0.05713 0.09062 0.09817 0.10116 0.10952 0.12137 0.12724 0.12903 0.13393 0.13717 0.14552 0.15663 0.16194 0.16481 0.17513 0.18658 0.19667 0.20146 0.20863 0.21537 0.22652 0.23209 0.24998 0.25237 0.26089 0.26622 0.27607 0.27822 0.28115 0.28851 0.28872 0.30280 0.30741 0.31896 0.32394 0.32827 0.33155 0.33519 0.34136 0.35076 0.35840 0.36269 0.36715 0.36912 0.37275 0.37990 0.38972 0.39231 0.40164 0.40660 0.41591 0.41891 0.42507 0.42818 0.43406 0.43692 0.44215 0.44574 0.46942 0.47059 0.48702 0.50971 0.51475 0.52447 0.52899 0.54726 0.55989 0.58916 0.58955 0.59463 0.61154 0.61787 0.62393 0.63498 0.64629 0.67162 0.67874 0.69139 0.69770 0.72346 0.73811 0.75278 0.78961 0.79417 0.82219 0.84446 0.85956 0.88339 0.89742 0.91082 0.92963 0.94483 0.95593 0.95847 0.98347 0.99021 1.00683 1.01015 1.02781 1.05077 1.08360 1.11158 1.11661 1.13807 1.14908 1.15607 1.17441 1.18982 1.20328 1.21317 1.25583 1.26809 1.27869 1.30992 1.34956 1.40094 1.44498 1.47681 1.67548 22.24247 22.45598 22.48768 22.53270 22.58027 22.59088 22.61561 22.62423 22.64629 22.67811 22.70696 22.73331 22.74329 22.77716 22.78624 22.83927 22.87903 41.49338</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="204">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="204">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="204">-18.75556 -9.94166 -9.91722 -9.91521 -9.91372 -9.91303 -9.91218 -9.91173 -9.91151 -9.90943 -9.90787 -9.90777 -9.90744 -9.90520 -9.90485 -9.90459 -9.90437 -9.89336 -0.94610 -0.84027 -0.78961 -0.76722 -0.74363 -0.70193 -0.69436 -0.66579 -0.65665 -0.62559 -0.59138 -0.57663 -0.54920 -0.53448 -0.52114 -0.47686 -0.47278 -0.46341 -0.45124 -0.43826 -0.41893 -0.40983 -0.39795 -0.38979 -0.38691 -0.38273 -0.37834 -0.36789 -0.36290 -0.35124 -0.33336 -0.32095 -0.31072 -0.30910 -0.29963 -0.29505 -0.28015 -0.27439 -0.24620 -0.23429 -0.21848 -0.20243 -0.19706 -0.09998 -0.05345 -0.03794 -0.01488 0.01776 0.03909 0.05713 0.09062 0.09817 0.10116 0.10952 0.12137 0.12724 0.12903 0.13393 0.13717 0.14552 0.15663 0.16194 0.16481 0.17513 0.18658 0.19667 0.20146 0.20863 0.21537 0.22652 0.23209 0.24998 0.25237 0.26089 0.26622 0.27607 0.27822 0.28115 0.28851 0.28872 0.30280 0.30741 0.31896 0.32394 0.32827 0.33155 0.33519 0.34136 0.35076 0.35840 0.36269 0.36715 0.36912 0.37275 0.37990 0.38972 0.39231 0.40164 0.40660 0.41591 0.41891 0.42507 0.42818 0.43406 0.43692 0.44215 0.44574 0.46942 0.47059 0.48702 0.50971 0.51475 0.52447 0.52899 0.54726 0.55989 0.58916 0.58955 0.59463 0.61154 0.61787 0.62393 0.63498 0.64629 0.67162 0.67874 0.69139 0.69770 0.72346 0.73811 0.75278 0.78961 0.79417 0.82219 0.84446 0.85956 0.88339 0.89742 0.91082 0.92963 0.94483 0.95593 0.95847 0.98347 0.99021 1.00683 1.01015 1.02781 1.05077 1.08360 1.11158 1.11661 1.13807 1.14908 1.15607 1.17441 1.18982 1.20328 1.21317 1.25583 1.26809 1.27869 1.30992 1.34956 1.40094 1.44498 1.47681 1.67548 22.24247 22.45598 22.48768 22.53270 22.58027 22.59088 22.61561 22.62423 22.64629 22.67811 22.70696 22.73331 22.74329 22.77716 22.78624 22.83927 22.87903 41.49338</array>
                     <matrix cols="204"
                             dataType="xsd:double"
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                            dictRef="x:label"
                            size="204">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="204">1.13229 0.85953 0.94564 0.88770 1.14625 1.30730 1.01136 0.39569 0.49019 0.24189 1.17415 0.81351 0.75085 0.43205 0.94894 0.94215 0.80745 0.07703 0.33122 0.22345 1.17426 0.81360 0.75860 0.36104 0.93244 0.94337 0.77777 -0.12791 -0.14017 0.19983 1.17426 0.81363 0.75875 0.35793 0.92804 0.94554 0.78042 -0.18142 -0.11309 0.20370 1.17428 0.81368 0.75411 0.41202 0.91224 0.94014 0.78902 -0.12407 -0.11802 0.21789 1.17428 0.81368 0.75485 0.40499 0.94312 0.90963 0.78731 -0.09948 -0.15838 0.21716 1.17425 0.81375 0.76003 0.35953 0.94256 0.94056 0.77706 -0.33213 -0.20627 0.19233 1.17430 0.81388 0.74811 0.57168 0.93116 0.95105 0.76521 0.12141 0.27529 0.25381 1.17435 0.81393 0.75839 0.35680 0.91752 0.92034 0.76974 -0.22210 -0.18260 0.23601 1.17435 0.81389 0.75069 0.58502 0.94222 0.92318 0.75793 0.20760 0.21934 0.24184 1.17433 0.81397 0.75260 0.55171 0.94348 0.94127 0.75399 0.23664 0.03945 0.23419 1.17436 0.81399 0.75267 0.55834 0.93935 0.92535 0.75546 0.20412 0.09023 0.24652 1.17431 0.81398 0.75065 0.54256 0.93271 0.94988 0.76611 0.11323 0.15879 0.23898 1.17431 0.81398 0.75052 0.54623 0.93791 0.94520 0.76549 0.05663 0.22357 0.23721 1.17439 0.81410 0.75613 0.50735 0.91326 0.94556 0.75518 -0.05444 0.16881 0.24659 1.17428 0.81415 0.73966 0.68014 0.92155 0.94937 0.77221 0.16677 0.21114 0.06352 1.17438 0.81410 0.75508 0.51312 0.92316 0.93467 0.76109 0.01673 0.11482 0.24447 1.17438 0.81411 0.75550 0.51258 0.94386 0.91442 0.76037 0.16655 -0.04018 0.24491 0.52108 0.21510 0.51827 0.22529 0.52101 0.22288 0.51930 0.23428 0.52182 0.21786 0.52156 0.21654 0.51935 0.24995 0.51978 0.26320 0.52285 0.28414 0.52005 0.24721 0.52007 0.24698 0.49682 0.15875</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.7156 -0.3672 -0.5552</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8402</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-105.3441 -87.9487 -108.9790</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.9034 -5.9837 -1.1476</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.5868 12.8086 -8.2217 -3.9034 -5.9837 -1.1476</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-113.4769 -14.6385 3.8522 -15.2220 -41.9761 -28.9044 5.4759 3.9675 2.3602 -4.5362</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3975.1532 -1837.6027 -170.4945 -257.1689 -178.9910 -52.1240 -4.1606 20.8297 16.0080 -961.1567 -720.1123 -399.6304 -46.7643 -5.3385 18.6255</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.937879"
                                 y3="1.332188"
                                 z3="0.32194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.244538"
                                 y3="-0.616582"
                                 z3="-0.009005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.067738"
                                 y3="0.79927"
                                 z3="-0.129861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.012928"
                                 y3="-1.294855"
                                 z3="0.082738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.397117"
                                 y3="1.037106"
                                 z3="-0.11244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.056964"
                                 y3="-0.242048"
                                 z3="0.016262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.507725"
                                 y3="-1.257238"
                                 z3="0.021106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.206217"
                                 y3="1.604391"
                                 z3="-0.22031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.509803"
                                 y3="0.987608"
                                 z3="-0.203171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.661143"
                                 y3="-0.40682"
                                 z3="-0.081753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.005099"
                                 y3="-2.688349"
                                 z3="0.20719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.488433"
                                 y3="-2.690194"
                                 z3="0.1497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.152709"
                                 y3="2.220938"
                                 z3="-0.197505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.461252"
                                 y3="-0.315859"
                                 z3="0.057961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.261645"
                                 y3="-3.369605"
                                 z3="0.237652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.741004"
                                 y3="1.880503"
                                 z3="-0.32964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.567979"
                                 y3="2.13692"
                                 z3="-0.154226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.214581"
                                 y3="0.882931"
                                 z3="-0.027998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.13431"
                                 y3="2.696126"
                                 z3="-0.303603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.671367"
                                 y3="-0.831865"
                                 z3="-0.077942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.930625"
                                 y3="-3.269968"
                                 z3="0.281411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.430136"
                                 y3="-3.250759"
                                 z3="0.177605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.663654"
                                 y3="3.196409"
                                 z3="-0.296515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.972661"
                                 y3="-1.279852"
                                 z3="0.155378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.263956"
                                 y3="-4.46139"
                                 z3="0.33393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.044579"
                                 y3="1.98475"
                                 z3="-1.386945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.509162"
                                 y3="2.897231"
                                 z3="0.054668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.168626"
                                 y3="3.050908"
                                 z3="-0.21939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.308943"
                                 y3="0.840007"
                                 z3="0.0032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.730302"
                                 y3="1.164298"
                                 z3="1.276663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 12 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1812999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H12O/c18-10-11-8-12-4-3-7-15-13-5-1-2-6-14(13)16(9-11)17(12)15/h1-9,18H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,12,14,13,11,10,8,16,9,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:30OC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s8;s7s9;s4;s7;s5;s6;s11s12;s1s9;s13;s14s17;s8;s10;s11;s12;s13;s14;s15;s16;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 5.092610 0.000000 4.919999 1.431957 0.000000 6.509276 1.431674 2.366093 0.000000 6.356723 2.332469 1.484139 2.371442 0.000000 7.176314 2.331915 2.370666 1.484195 1.445060 0.000000 4.308315 1.416682 2.515070 2.521687 3.704046 3.706433 0.000000 3.780665 2.429444 1.397331 3.663615 2.666607 3.756815 2.887579 0.000000 2.507993 2.782544 2.450413 4.207257 3.908286 4.734508 2.468561 1.442238 0.000000 2.893206 2.426782 2.860544 3.783445 4.307590 4.722001 1.436719 2.486157 1.407862 0.000000 7.176132 2.429105 3.664433 1.399062 3.759635 2.669694 2.897756 4.847710 5.102508 4.327839 0.000000 5.301688 2.423289 3.777947 2.865006 4.721004 4.310576 1.438844 4.319724 3.833268 2.577327 2.494195 0.000000 7.164924 3.719388 2.637442 3.706540 1.406987 2.474098 5.054135 3.415118 4.822878 5.485588 5.057854 6.123535 0.000000 8.563360 3.718575 3.705747 2.636919 2.473905 1.406844 5.057498 5.054707 6.117247 6.124664 3.418138 5.490470 2.865812 0.000000 6.631827 2.764104 4.189533 2.439902 4.721563 3.899561 2.462053 5.083561 4.922789 3.825926 1.438637 1.405114 6.105132 4.818466 0.000000 1.468917 4.308540 3.834300 5.731738 5.211408 6.183956 3.867296 2.552124 1.526143 2.541534 6.609696 5.118117 5.905015 7.539677 6.323875 0.000000 8.557099 4.705119 3.874060 4.285034 2.433923 2.823423 6.108504 4.804259 6.185689 6.728880 5.475600 6.997193 1.418422 2.464252 6.718735 7.315583 0.000000 9.170159 4.704535 4.284348 3.873707 2.822943 2.433690 6.109626 5.471978 6.727480 6.995851 4.807300 6.732249 2.463800 1.418447 6.179906 8.023557 1.416516 0.000000 4.088859 3.442748 2.183077 4.548386 3.032657 4.349645 3.984214 1.097266 2.195701 3.465359 5.816403 5.416949 3.322883 5.506538 6.152040 2.731442 4.737778 5.654579 0.000000 2.539111 3.434277 3.955937 4.709861 5.402200 5.759387 2.207283 3.468801 2.162267 1.096007 5.039560 2.875832 6.576759 7.152551 4.262151 2.724912 7.824809 8.070391 4.351357 0.000000 8.267879 3.443274 4.552066 2.186941 4.357825 3.042132 3.992630 5.818151 6.170833 5.423453 1.095623 3.470367 5.516224 3.334593 2.194969 7.685579 5.666141 4.749607 6.732782 6.120114 0.000000 5.226185 3.427907 4.698744 3.960965 5.754804 5.404854 2.202148 5.022828 4.256183 2.865069 3.481094 1.096274 7.147212 6.583039 2.172575 5.320294 8.069360 7.828278 6.105421 2.730752 4.362039 0.000000 6.887527 4.273495 2.961717 4.553979 2.183464 3.474983 5.476632 3.282755 4.722844 5.633226 5.942877 6.692298 1.095683 3.961443 6.863282 5.562646 2.183854 3.454202 2.842346 6.688588 6.497638 7.651789 0.000000 9.286991 4.272202 4.552904 2.960662 3.474687 2.183182 5.482077 5.939762 6.876937 6.695204 3.285266 5.640270 3.961348 1.095588 4.722624 8.350072 3.454556 2.183984 6.488468 7.660698 2.854182 6.699311 5.056939 0.000000 7.443873 3.860120 5.284709 3.423518 5.761238 4.826016 3.451291 6.163501 5.918098 4.728513 2.184087 2.161115 7.125742 5.580212 1.096024 7.262905 7.645896 6.982124 7.238370 4.995351 2.497685 2.486443 7.921807 5.301225 0.000000 2.035708 4.806866 4.335998 6.204366 5.668725 6.645032 4.350715 3.092250 2.179713 3.055655 7.062462 5.545292 6.314818 7.982358 6.754186 1.104951 7.713221 8.442421 3.185805 3.128274 8.130101 5.697789 5.936419 8.792754 7.668588 0.000000 2.135890 4.796739 4.034711 6.166334 5.249720 6.390486 4.611561 2.655297 2.170682 3.413869 7.183350 5.942365 5.707692 7.675326 7.060672 1.111386 7.120930 7.982509 2.410130 3.734977 8.226606 6.243172 5.193348 8.569472 8.047276 1.788166 0.000000 9.283074 5.742017 4.798403 5.379161 3.427551 3.918955 7.130142 5.566089 6.989913 7.656407 6.567264 8.068383 2.180195 3.451437 7.814037 7.996515 1.095626 2.176894 5.315458 8.749939 6.724056 9.133032 2.510380 4.351361 8.740056 8.364007 7.684215 0.000000 10.263585 5.741337 5.378482 4.797886 3.918495 3.427299 7.132021 6.563653 7.822861 8.067469 5.569020 7.660816 3.450951 2.180134 6.986218 9.115643 2.176631 1.095647 6.712288 9.134971 5.327506 8.755462 4.350930 2.510500 7.698792 9.525298 9.055043 2.497590 0.000000 0.991348 4.994653 4.883754 6.360627 6.284190 7.045098 4.221997 3.854061 2.674275 2.931745 6.991529 5.161092 7.117970 8.412946 6.450172 2.017888 8.476727 9.043907 4.216029 2.634571 8.063572 5.098178 6.891083 9.108936 7.244678 2.870220 2.446939 9.218915 10.124886 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7113221 0.3154858 0.2199525</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= 200 200 200 200 201 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 8778 NPrTT= 45564 LenC2= 7979 LenP2D= 26794.</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= 204 RedAO= T EigKep= 9.21D-05 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30.</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">-729.020489342194</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.106277898013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085788555820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.239533874132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133255976119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.250474981235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010941107103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.255890748059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005415766824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.258102933515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002212185455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.258139345802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036412288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.258153626243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014280441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.258089198533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000064427710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.258089342112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000143579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.258089488292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000146179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.258089765848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000277556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.258089782893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.258089783495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.258089783634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.258089783641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.258089783672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-729.258089784</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">7.268789736306e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.056008111462e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.420066060279e+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=223077871.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145906 IEndB=      145906 NGot=   402653184 MDV=   183882774</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   183882774 LenY=   183840717</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=  20910 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-6.74957023e-01 -1.44453487e-01 -2.18445916e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031107167 0.002692484 0.023040684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007783346 -0.005173592 -0.000446082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002214735 0.031530804 -0.000126982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024698096 -0.018655818 0.002231168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004214094 -0.004021795 -0.000100949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005380182 -0.001597374 -0.000379456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002947227 -0.000322392 0.001209055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010286666 0.007545134 0.000423675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014802313 -0.019087565 -0.010501396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010167342 0.010997235 -0.001874123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013570246 -0.002464523 0.000896450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004407866 -0.023599062 0.001386430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000510103 0.009890781 -0.000483319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007867618 -0.005831862 0.000761708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022059117 -0.004559563 -0.001138186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005885710 -0.000448138 -0.018169800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012740228 0.005322397 0.000448988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011039812 0.007880537 0.000210674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001490416 0.008060796 -0.001883427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006478906 -0.000498338 -0.000596845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006151880 -0.004066064 0.000610656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005506237 -0.003515167 -0.000051698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003460399 0.006573087 -0.000605948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003565490 -0.006507520 0.000571494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000535875 -0.005508025 0.000283492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005786257 -0.002638420 0.002337358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004415302 0.006920332 -0.009505803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003777253 0.004650718 -0.000043348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006000632 0.000711814 0.000278790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010036919 0.005719099 0.011216740</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.031530804</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009319162</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-729.276122446496</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.276136621595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014175099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.276135934714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000686882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.276136967533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001032819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.276136967986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.276136988029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.276136988593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.276136988656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.276136988673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-729.276136989</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.255651831707e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.009167727041e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.397510162234e+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=223077871.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145906 IEndB=      145906 NGot=   402653184 MDV=   183882774</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   183882774 LenY=   183840717</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=  20910 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="204">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="204">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="204">-18.764852 -9.952818 -9.923948 -9.921181 -9.918942 -9.918298 -9.917608 -9.916849 -9.916338 -9.916038 -9.915491 -9.914797 -9.911947 -9.910343 -9.909936 -9.909297 -9.909005 -9.902369 -0.931891 -0.823165 -0.778536 -0.757169 -0.733572 -0.694345 -0.685940 -0.659737 -0.652819 -0.623607 -0.583944 -0.572062 -0.542428 -0.528250 -0.516284 -0.471086 -0.467897 -0.458009 -0.445682 -0.430027 -0.413644 -0.404191 -0.395844 -0.384317 -0.383587 -0.378970 -0.371190 -0.366656 -0.362994 -0.347239 -0.325674 -0.320389 -0.308004 -0.299589 -0.297318 -0.294084 -0.279419 -0.274706 -0.242861 -0.232549 -0.222577 -0.201451 -0.197724 -0.098846 -0.056770 -0.040948 -0.017498 0.012133 0.032534 0.047568 0.088633 0.093064 0.096277 0.103088 0.118959 0.123675 0.124239 0.126697 0.127200 0.138134 0.144281 0.154273 0.166720 0.175279 0.181431 0.193681 0.200770 0.202393 0.206559 0.213712 0.223429 0.238128 0.247427 0.251500 0.263995 0.267625 0.273952 0.278117 0.281043 0.283034 0.298052 0.304917 0.308476 0.317307 0.318730 0.321631 0.329555 0.332842 0.338899 0.354153 0.358104 0.359951 0.361878 0.368295 0.375238 0.383577 0.389336 0.391492 0.402491 0.404539 0.408730 0.418481 0.423218 0.426247 0.428597 0.434112 0.436336 0.444252 0.465233 0.479756 0.500387 0.509569 0.510867 0.520689 0.523561 0.560690 0.573034 0.583072 0.583919 0.600197 0.602320 0.608989 0.614070 0.640534 0.650912 0.661441 0.670149 0.697254 0.700642 0.704575 0.729658 0.779659 0.795655 0.814735 0.832279 0.846054 0.861109 0.890117 0.905418 0.913575 0.937103 0.952877 0.968096 0.972909 0.992487 1.006336 1.016324 1.029161 1.032070 1.085472 1.090473 1.125005 1.138125 1.144032 1.160299 1.182131 1.193939 1.207540 1.216198 1.247747 1.263983 1.270934 1.316731 1.353334 1.391209 1.439647 1.462192 1.620866 22.241905 22.452509 22.485009 22.528243 22.571681 22.585518 22.608942 22.613144 22.637131 22.672118 22.696502 22.722583 22.728331 22.759666 22.768535 22.806327 22.834431 41.472958</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="204">29.119029 15.958730 15.955336 15.952758 15.953312 15.952503 15.954275 15.952888 15.952608 15.952533 15.955939 15.955268 15.953822 15.954482 15.954509 15.955953 15.956456 15.948772 2.537490 1.473595 1.498321 1.529177 1.538094 1.635205 1.617216 1.668718 1.669011 1.595675 1.503421 1.587319 1.488653 1.509459 1.409164 1.353542 1.430543 1.261505 1.237918 1.464211 1.289612 1.389262 1.233680 1.302209 1.436543 1.381821 0.942029 1.409931 1.447139 1.335657 0.970713 1.521332 1.478420 1.181620 1.486002 1.539740 1.985180 1.070977 1.197690 1.616420 1.702954 1.253970 1.262277 1.373652 1.370223 1.477748 1.511766 1.531919 1.590866 1.465704 1.131273 1.247626 1.248995 1.210233 1.322008 1.305557 1.278921 1.455154 1.523550 1.240180 1.816725 1.502784 1.307736 1.151958 1.270473 1.444414 1.361928 1.395307 1.426953 1.444227 0.989243 1.330222 1.313326 1.218114 1.189086 1.385642 1.826099 1.455557 1.338369 1.563629 1.695143 1.507961 1.524406 1.488682 1.814225 1.933566 1.533982 1.750524 1.468489 1.709571 1.893248 1.707489 1.657724 1.471955 2.058474 1.930555 1.673285 1.777573 2.129025 2.059220 1.793272 1.752196 1.770949 2.032776 1.845847 1.982047 2.170492 1.980477 1.844968 1.548579 2.195012 1.876016 1.621717 1.721095 2.297200 1.633935 2.369326 1.606445 1.926996 2.902238 2.263483 2.351236 2.355916 2.721351 2.824646 3.283440 2.806797 2.513136 2.649475 2.528972 2.636839 2.330521 2.435527 2.486353 2.570763 2.924012 2.488149 2.655484 2.792058 2.874044 2.901887 2.736722 2.926848 2.943628 2.884704 2.890722 2.871522 2.823520 2.812836 2.748731 2.827208 2.830388 2.606265 2.666066 2.711396 2.710463 2.859457 2.800439 3.021018 2.756402 3.115852 2.826549 2.847937 2.929733 2.947399 2.905522 2.879111 4.687601 57.414095 57.407618 57.411667 57.409971 57.404029 57.403907 57.406242 57.403180 57.402448 57.404912 57.400438 57.403618 57.396192 57.395289 57.397763 57.379765 57.385266 105.852217</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.255651831707D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4694.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-24T23:55:01.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.417844 -0.500811 0.307193 0.332250 0.228710 0.252841 0.578333 -0.605910 0.457619 -0.616065 -0.441623 -0.460403 -0.441216 -0.451035 -0.226932 -0.492804 -0.251637 -0.246497 0.263823 0.256438 0.256103 0.246422 0.260314 0.261898 0.230692 0.217023 0.193008 0.232737 0.232942 0.344431</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-9.91830 -9.91761 -9.91685 -9.91634 -9.91604 -9.91549 -9.91480 -9.91195 -9.91034 -9.90994 -9.90930 -9.90900 -9.90237 -0.93189 -0.82316 -0.77854 -0.75717 -0.73357 -0.69435 -0.68594 -0.65974 -0.65282 -0.62361 -0.58394 -0.57206 -0.54243 -0.52825 -0.51628 -0.47109 -0.46790 -0.45801 -0.44568 -0.43003 -0.41364 -0.40419 -0.39584 -0.38432 -0.38359 -0.37897 -0.37119 -0.36666 -0.36299 -0.34724 -0.32567 -0.32039 -0.30800 -0.29959 -0.29732 -0.29408 -0.27942 -0.27471 -0.24286 -0.23255 -0.22258 -0.20145 -0.19772</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.09885 -0.05677 -0.04095 -0.01750 0.01213 0.03253 0.04757 0.08863 0.09306 0.09628 0.10309 0.11896 0.12368 0.12424 0.12670 0.12720 0.13813 0.14428 0.15427 0.16672 0.17528 0.18143 0.19368 0.20077 0.20239 0.20656 0.21371 0.22343 0.23813 0.24743 0.25150 0.26399 0.26763 0.27395 0.27812 0.28104 0.28303 0.29805 0.30492 0.30848 0.31731 0.31873 0.32163 0.32956 0.33284 0.33890 0.35415 0.35810 0.35995 0.36188 0.36830 0.37524 0.38358 0.38934 0.39149 0.40249 0.40454 0.40873 0.41848 0.42322 0.42625 0.42860 0.43411 0.43634 0.44425 0.46523 0.47976 0.50039 0.50957 0.51087 0.52069 0.52356 0.56069 0.57303 0.58307 0.58392 0.60020 0.60232 0.60899 0.61407 0.64053 0.65091 0.66144 0.67015 0.69725 0.70064 0.70458 0.72966 0.77966 0.79565 0.81473 0.83228 0.84605 0.86111 0.89012 0.90542 0.91358 0.93710 0.95288 0.96810 0.97291 0.99249 1.00634 1.01632 1.02916 1.03207 1.08547 1.09047 1.12501 1.13812 1.14403 1.16030 1.18213 1.19394 1.20754 1.21620 1.24775 1.26398 1.27093 1.31673 1.35333 1.39121 1.43965 1.46219 1.62087 22.24190 22.45251 22.48501 22.52824 22.57168 22.58552 22.60894 22.61314 22.63713 22.67212 22.69650 22.72258 22.72833 22.75967 22.76854 22.80633 22.83443 41.47296</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="204">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="204">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="204">-18.76485 -9.95282 -9.92395 -9.92118 -9.91894 -9.91830 -9.91761 -9.91685 -9.91634 -9.91604 -9.91549 -9.91480 -9.91195 -9.91034 -9.90994 -9.90930 -9.90900 -9.90237 -0.93189 -0.82316 -0.77854 -0.75717 -0.73357 -0.69435 -0.68594 -0.65974 -0.65282 -0.62361 -0.58394 -0.57206 -0.54243 -0.52825 -0.51628 -0.47109 -0.46790 -0.45801 -0.44568 -0.43003 -0.41364 -0.40419 -0.39584 -0.38432 -0.38359 -0.37897 -0.37119 -0.36666 -0.36299 -0.34724 -0.32567 -0.32039 -0.30800 -0.29959 -0.29732 -0.29408 -0.27942 -0.27471 -0.24286 -0.23255 -0.22258 -0.20145 -0.19772 -0.09885 -0.05677 -0.04095 -0.01750 0.01213 0.03253 0.04757 0.08863 0.09306 0.09628 0.10309 0.11896 0.12368 0.12424 0.12670 0.12720 0.13813 0.14428 0.15427 0.16672 0.17528 0.18143 0.19368 0.20077 0.20239 0.20656 0.21371 0.22343 0.23813 0.24743 0.25150 0.26399 0.26763 0.27395 0.27812 0.28104 0.28303 0.29805 0.30492 0.30848 0.31731 0.31873 0.32163 0.32956 0.33284 0.33890 0.35415 0.35810 0.35995 0.36188 0.36830 0.37524 0.38358 0.38934 0.39149 0.40249 0.40454 0.40873 0.41848 0.42322 0.42625 0.42860 0.43411 0.43634 0.44425 0.46523 0.47976 0.50039 0.50957 0.51087 0.52069 0.52356 0.56069 0.57303 0.58307 0.58392 0.60020 0.60232 0.60899 0.61407 0.64053 0.65091 0.66144 0.67015 0.69725 0.70064 0.70458 0.72966 0.77966 0.79565 0.81473 0.83228 0.84605 0.86111 0.89012 0.90542 0.91358 0.93710 0.95288 0.96810 0.97291 0.99249 1.00634 1.01632 1.02916 1.03207 1.08547 1.09047 1.12501 1.13812 1.14403 1.16030 1.18213 1.19394 1.20754 1.21620 1.24775 1.26398 1.27093 1.31673 1.35333 1.39121 1.43965 1.46219 1.62087 22.24190 22.45251 22.48501 22.52824 22.57168 22.58552 22.60894 22.61314 22.63713 22.67212 22.69650 22.72258 22.72833 22.75967 22.76854 22.80633 22.83443 41.47296</array>
                        <matrix cols="204"
                                dataType="xsd:double"
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                               delimiter="|"
                               dictRef="x:label"
                               size="204">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="204">1.13237 0.85948 0.94891 0.90490 1.10703 1.29965 1.02536 0.40422 0.51114 0.24560 1.17426 0.81360 0.74541 0.51497 0.93018 0.91831 0.79333 0.04937 0.32765 0.23553 1.17433 0.81369 0.75499 0.41098 0.91747 0.92424 0.77193 -0.13528 -0.12230 0.20782 1.17433 0.81372 0.75533 0.41100 0.90761 0.93150 0.77386 -0.15648 -0.12339 0.20996 1.17435 0.81374 0.75135 0.46072 0.89689 0.92600 0.78257 -0.12106 -0.13664 0.22150 1.17435 0.81374 0.75201 0.45557 0.92908 0.89484 0.78074 -0.10530 -0.17308 0.22132 1.17433 0.81379 0.75558 0.42376 0.92673 0.92334 0.76942 -0.34265 -0.20940 0.19695 1.17435 0.81394 0.74552 0.60418 0.91261 0.94233 0.76172 0.14920 0.26420 0.24564 1.17441 0.81398 0.75603 0.39572 0.90001 0.91419 0.76384 -0.14917 -0.21059 0.22990 1.17436 0.81392 0.74627 0.60342 0.94154 0.91428 0.75827 0.21682 0.17827 0.24868 1.17438 0.81403 0.75097 0.57484 0.92946 0.92730 0.75189 0.22312 0.03980 0.24052 1.17439 0.81401 0.75266 0.56676 0.93800 0.91228 0.75408 0.18981 0.09598 0.24892 1.17436 0.81402 0.74991 0.56301 0.92019 0.93763 0.76086 0.10511 0.15918 0.24485 1.17436 0.81401 0.74976 0.56536 0.92310 0.93511 0.76073 0.05569 0.21646 0.24414 1.17442 0.81413 0.75582 0.51160 0.90572 0.93753 0.75496 -0.05600 0.16447 0.25045 1.17437 0.81417 0.73829 0.66820 0.78422 0.90139 0.91428 0.10167 0.14959 0.20724 1.17442 0.81414 0.75510 0.52346 0.91496 0.92801 0.75756 0.02289 0.10264 0.24789 1.17442 0.81414 0.75542 0.52298 0.93751 0.90599 0.75673 0.15655 -0.03404 0.24709 0.51545 0.23270 0.51102 0.20713 0.51584 0.23485 0.51484 0.24305 0.51662 0.23226 0.51646 0.23148 0.51567 0.26204 0.51276 0.24717 0.51502 0.28546 0.51587 0.25668 0.51588 0.25654 0.48851 0.17230</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.438669 -0.502612 0.282141 0.302572 0.230591 0.256729 0.568138 -0.613696 0.411675 -0.595818 -0.426320 -0.446890 -0.429124 -0.438731 -0.213113 -0.453428 -0.241057 -0.236786 0.251853 0.281854 0.249309 0.242107 0.251114 0.252059 0.222291 0.240077 0.199514 0.227450 0.227578 0.339196</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">-5.42327032e-01 2.09595907e-02 3.16516162e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.3785 0.0533 0.8045</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5969</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-105.3993 -87.6865 -107.6395</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.0599 3.5309 -1.4491</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.1576 12.5553 -7.3977 -1.0599 3.5309 -1.4491</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-137.8379 -12.9471 8.4831 -7.7452 -24.5789 22.6659 22.1726 4.4904 2.5637 3.7432</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4596.6473 -1780.7376 -148.1525 -174.8651 83.2300 -6.5273 39.8410 3.7237 79.4201 -965.8449 -711.2575 -393.7519 22.1695 -1.2086 41.0610</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">-729.276137</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.766E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.891E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.8345163,9.3345555,-5.5000392,-0.7879977,2.6251733,-1.0773651</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H12O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.542327 0.0209596 0.3165162</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.93787874"
                        y3="1.33218797"
                        z3="0.32193993">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000034248 -0.000053936 0.000023014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000031087 0.000034065 0.000005221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000027736 -0.000053112 0.000006938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000029904 0.000029789 -0.000006064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000015855 0.000009391 -0.000005317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000003610 -0.000025305 0.000003463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000037003 -0.000008768 0.000011709</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000037774 -0.000000670 -0.000009969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000024075 0.000064113 -0.000008299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000006552 -0.000036651 -0.000015371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000003618 -0.000019138 0.000001669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000015411 0.000019505 0.000004515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000011352 0.000009848 -0.000000501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000011749 -0.000002177 0.000002869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000019635 -0.000008344 0.000001548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000059157 0.000018744 -0.000027898</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000014947 0.000008560 -0.000002855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000002462 -0.000025335 0.000000331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000005063 0.000000268 0.000002206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001831 0.000006787 0.000002696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001087 0.000001575 0.000004480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000739 -0.000001951 0.000002320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003938 -0.000003418 -0.000002463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002410 -0.000003204 0.000001515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000011708 0.000001503 0.000004243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000008419 0.000011705 0.000009730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000007448 0.000000761 -0.000004793</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000010552 -0.000008098 -0.000001097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002029 0.000002637 0.000000087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000011491 0.000030854 -0.000003925</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.24453807"
                        y3="-0.61658203"
                        z3="-0.00900456"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.06773841"
                        y3="0.79926988"
                        z3="-0.12986137"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.01292766"
                        y3="-1.29485511"
                        z3="0.08273828"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.39711654"
                        y3="1.03710595"
                        z3="-0.11244016"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.05696442"
                        y3="-0.24204797"
                        z3="0.01626231"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.50772538"
                        y3="-1.25723822"
                        z3="0.02110608"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.20621705"
                        y3="1.60439142"
                        z3="-0.22030953"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.50980291"
                        y3="0.98760799"
                        z3="-0.20317107"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.66114253"
                        y3="-0.40681978"
                        z3="-0.08175274"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.00509852"
                        y3="-2.68834909"
                        z3="0.20718951"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.48843308"
                        y3="-2.69019414"
                        z3="0.14970027"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.15270912"
                        y3="2.22093756"
                        z3="-0.19750534"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.4612518"
                        y3="-0.31585851"
                        z3="0.05796071"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.26164465"
                        y3="-3.3696051"
                        z3="0.23765225"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.74100385"
                        y3="1.88050338"
                        z3="-0.32964029"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.56797897"
                        y3="2.13692006"
                        z3="-0.15422632"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.2145814"
                        y3="0.88293127"
                        z3="-0.02799802"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.1343096"
                        y3="2.69612613"
                        z3="-0.30360304"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.67136695"
                        y3="-0.83186538"
                        z3="-0.0779417"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.93062516"
                        y3="-3.26996836"
                        z3="0.28141104"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.43013579"
                        y3="-3.25075899"
                        z3="0.17760518"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.66365356"
                        y3="3.19640864"
                        z3="-0.29651543"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.97266063"
                        y3="-1.27985231"
                        z3="0.15537781"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.26395639"
                        y3="-4.46138991"
                        z3="0.33392984"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.04457871"
                        y3="1.98475049"
                        z3="-1.38694456"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.50916234"
                        y3="2.89723106"
                        z3="0.05466789"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.16862604"
                        y3="3.05090817"
                        z3="-0.21938973"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.30894264"
                        y3="0.84000668"
                        z3="0.00319974"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.73030201"
                        y3="1.16429825"
                        z3="1.27666306"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.1812999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H12O/c18-10-11-8-12-4-3-7-15-13-5-1-2-6-14(13)16(9-11)17(12)15/h1-9,18H,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,12,14,13,11,10,8,16,9,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:30OC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s8;s7s9;s4;s7;s5;s6;s11s12;s1s9;s13;s14s17;s8;s10;s11;s12;s13;s14;s15;s16;s16;s17;s18;s1;/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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000055782</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H12O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.93788"
                        y3="1.33219"
                        z3="0.32194"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.24454"
                        y3="-0.61658"
                        z3="-0.00901"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.06774"
                        y3="0.79927"
                        z3="-0.12986"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.01293"
                        y3="-1.29486"
                        z3="0.08274"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.39712"
                        y3="1.03711"
                        z3="-0.11244"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.05696"
                        y3="-0.24205"
                        z3="0.01626"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.50773"
                        y3="-1.25724"
                        z3="0.02111"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.20622"
                        y3="1.60439"
                        z3="-0.22031"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.5098"
                        y3="0.98761"
                        z3="-0.20317"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.66114"
                        y3="-0.40682"
                        z3="-0.08175"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.0051"
                        y3="-2.68835"
                        z3="0.20719"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.48843"
                        y3="-2.69019"
                        z3="0.1497"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.15271"
                        y3="2.22094"
                        z3="-0.19751"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.46125"
                        y3="-0.31586"
                        z3="0.05796"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.26165"
                        y3="-3.3696"
                        z3="0.23765"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.7410"
                        y3="1.8805"
                        z3="-0.32964"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.56798"
                        y3="2.13692"
                        z3="-0.15423"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.21458"
                        y3="0.88293"
                        z3="-0.0280"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.13431"
                        y3="2.69613"
                        z3="-0.3036"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.67137"
                        y3="-0.83187"
                        z3="-0.07794"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.93063"
                        y3="-3.26997"
                        z3="0.28141"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.43014"
                        y3="-3.25076"
                        z3="0.17761"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.66365"
                        y3="3.19641"
                        z3="-0.29652"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.97266"
                        y3="-1.27985"
                        z3="0.15538"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.26396"
                        y3="-4.46139"
                        z3="0.33393"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.04458"
                        y3="1.98475"
                        z3="-1.38695"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.50916"
                        y3="2.89723"
                        z3="0.05467"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.16863"
                        y3="3.05091"
                        z3="-0.21939"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.30894"
                        y3="0.84001"
                        z3="0.0032"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.7303"
                        y3="1.1643"
                        z3="1.27666"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
               </bondArray>
               <formula concise="C 17 H 12 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.1812999999999</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/C17H12O/c18-10-11-8-12-4-3-7-15-13-5-1-2-6-14(13)16(9-11)17(12)15/h1-9,18H,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,12,14,13,11,10,8,16,9,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:30OC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s8;s7s9;s4;s7;s5;s6;s11s12;s1s9;s13;s14s17;s8;s10;s11;s12;s13;s14;s15;s16;s16;s17;s18;s1;/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-32162.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=000055782-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">000055782</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="30">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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">0.000097 0.000023 0.020179 0.004467</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.743912e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1156.8162375555</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">480</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">61</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">61</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.937879"
                                 y3="1.332188"
                                 z3="0.32194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.244538"
                                 y3="-0.616582"
                                 z3="-0.009005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.067738"
                                 y3="0.79927"
                                 z3="-0.129861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.012928"
                                 y3="-1.294855"
                                 z3="0.082738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.397117"
                                 y3="1.037106"
                                 z3="-0.11244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.056964"
                                 y3="-0.242048"
                                 z3="0.016262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.507725"
                                 y3="-1.257238"
                                 z3="0.021106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.206217"
                                 y3="1.604391"
                                 z3="-0.22031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.509803"
                                 y3="0.987608"
                                 z3="-0.203171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.661143"
                                 y3="-0.40682"
                                 z3="-0.081753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.005099"
                                 y3="-2.688349"
                                 z3="0.20719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.488433"
                                 y3="-2.690194"
                                 z3="0.1497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.152709"
                                 y3="2.220938"
                                 z3="-0.197505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.461252"
                                 y3="-0.315859"
                                 z3="0.057961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.261645"
                                 y3="-3.369605"
                                 z3="0.237652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.741004"
                                 y3="1.880503"
                                 z3="-0.32964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.567979"
                                 y3="2.13692"
                                 z3="-0.154226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.214581"
                                 y3="0.882931"
                                 z3="-0.027998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.13431"
                                 y3="2.696126"
                                 z3="-0.303603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.671367"
                                 y3="-0.831865"
                                 z3="-0.077942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.930625"
                                 y3="-3.269968"
                                 z3="0.281411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.430136"
                                 y3="-3.250759"
                                 z3="0.177605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.663654"
                                 y3="3.196409"
                                 z3="-0.296515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.972661"
                                 y3="-1.279852"
                                 z3="0.155378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.263956"
                                 y3="-4.46139"
                                 z3="0.33393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.044579"
                                 y3="1.98475"
                                 z3="-1.386945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.509162"
                                 y3="2.897231"
                                 z3="0.054668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.168626"
                                 y3="3.050908"
                                 z3="-0.21939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.308943"
                                 y3="0.840007"
                                 z3="0.0032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.730302"
                                 y3="1.164298"
                                 z3="1.276663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 12 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1812999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H12O/c18-10-11-8-12-4-3-7-15-13-5-1-2-6-14(13)16(9-11)17(12)15/h1-9,18H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,12,14,13,11,10,8,16,9,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:30OC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s8;s7s9;s4;s7;s5;s6;s11s12;s1s9;s13;s14s17;s8;s10;s11;s12;s13;s14;s15;s16;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 5.092610 0.000000 4.920000 1.431957 0.000000 6.509276 1.431674 2.366093 0.000000 6.356724 2.332469 1.484139 2.371442 0.000000 7.176314 2.331915 2.370665 1.484194 1.445060 0.000000 4.308316 1.416682 2.515070 2.521687 3.704046 3.706432 0.000000 3.780665 2.429444 1.397331 3.663614 2.666608 3.756814 2.887578 0.000000 2.507993 2.782544 2.450414 4.207257 3.908287 4.734508 2.468561 1.442238 0.000000 2.893206 2.426782 2.860545 3.783446 4.307591 4.722001 1.436720 2.486157 1.407862 0.000000 7.176132 2.429105 3.664433 1.399062 3.759635 2.669693 2.897756 4.847710 5.102508 4.327839 0.000000 5.301689 2.423289 3.777948 2.865006 4.721004 4.310576 1.438844 4.319724 3.833268 2.577327 2.494195 0.000000 7.164924 3.719388 2.637442 3.706540 1.406987 2.474099 5.054135 3.415118 4.822878 5.485589 5.057854 6.123535 0.000000 8.563361 3.718575 3.705747 2.636918 2.473905 1.406845 5.057498 5.054707 6.117247 6.124664 3.418138 5.490470 2.865813 0.000000 6.631827 2.764103 4.189533 2.439902 4.721563 3.899561 2.462052 5.083560 4.922788 3.825925 1.438638 1.405113 6.105132 4.818466 0.000000 1.468916 4.308540 3.834300 5.731738 5.211409 6.183955 3.867296 2.552124 1.526143 2.541534 6.609697 5.118116 5.905016 7.539677 6.323875 0.000000 8.557099 4.705119 3.874060 4.285034 2.433922 2.823424 6.108504 4.804259 6.185689 6.728880 5.475600 6.997193 1.418422 2.464252 6.718735 7.315583 0.000000 9.170159 4.704534 4.284347 3.873706 2.822942 2.433690 6.109625 5.471978 6.727480 6.995851 4.807300 6.732248 2.463800 1.418447 6.179905 8.023557 1.416515 0.000000 4.088859 3.442748 2.183077 4.548386 3.032658 4.349645 3.984214 1.097266 2.195701 3.465359 5.816404 5.416948 3.322883 5.506539 6.152040 2.731441 4.737779 5.654579 0.000000 2.539111 3.434277 3.955937 4.709862 5.402201 5.759387 2.207283 3.468800 2.162266 1.096007 5.039560 2.875832 6.576759 7.152551 4.262151 2.724911 7.824809 8.070390 4.351356 0.000000 8.267879 3.443274 4.552065 2.186941 4.357825 3.042132 3.992630 5.818151 6.170833 5.423453 1.095622 3.470366 5.516224 3.334593 2.194969 7.685578 5.666140 4.749606 6.732781 6.120114 0.000000 5.226185 3.427908 4.698744 3.960966 5.754805 5.404853 2.202149 5.022827 4.256183 2.865069 3.481095 1.096274 7.147212 6.583039 2.172575 5.320293 8.069361 7.828278 6.105421 2.730752 4.362039 0.000000 6.887528 4.273495 2.961717 4.553980 2.183464 3.474983 5.476632 3.282756 4.722844 5.633227 5.942877 6.692298 1.095683 3.961444 6.863283 5.562646 2.183854 3.454202 2.842347 6.688588 6.497638 7.651789 0.000000 9.286992 4.272203 4.552904 2.960662 3.474687 2.183182 5.482077 5.939762 6.876938 6.695205 3.285266 5.640270 3.961349 1.095587 4.722625 8.350073 3.454555 2.183983 6.488468 7.660698 2.854182 6.699312 5.056939 0.000000 7.443873 3.860120 5.284709 3.423518 5.761238 4.826016 3.451291 6.163500 5.918098 4.728513 2.184087 2.161115 7.125742 5.580212 1.096024 7.262905 7.645895 6.982124 7.238370 4.995352 2.497685 2.486443 7.921807 5.301225 0.000000 2.035709 4.806866 4.335999 6.204366 5.668725 6.645032 4.350715 3.092250 2.179713 3.055655 7.062462 5.545292 6.314818 7.982359 6.754186 1.104952 7.713222 8.442421 3.185805 3.128274 8.130101 5.697789 5.936420 8.792754 7.668588 0.000000 2.135890 4.796739 4.034711 6.166334 5.249720 6.390486 4.611560 2.655297 2.170682 3.413869 7.183350 5.942364 5.707692 7.675326 7.060672 1.111386 7.120929 7.982509 2.410129 3.734977 8.226606 6.243172 5.193348 8.569471 8.047276 1.788167 0.000000 9.283074 5.742017 4.798403 5.379160 3.427550 3.918955 7.130142 5.566089 6.989913 7.656407 6.567263 8.068382 2.180195 3.451438 7.814037 7.996515 1.095626 2.176894 5.315458 8.749939 6.724056 9.133032 2.510379 4.351360 8.740055 8.364007 7.684215 0.000000 10.263586 5.741337 5.378482 4.797886 3.918495 3.427299 7.132021 6.563654 7.822862 8.067470 5.569020 7.660816 3.450951 2.180135 6.986219 9.115643 2.176631 1.095648 6.712288 9.134972 5.327507 8.755463 4.350930 2.510500 7.698792 9.525299 9.055043 2.497589 0.000000 0.991348 4.994653 4.883755 6.360627 6.284190 7.045098 4.221997 3.854061 2.674274 2.931744 6.991530 5.161092 7.117970 8.412946 6.450172 2.017887 8.476727 9.043906 4.216028 2.634571 8.063572 5.098178 6.891084 9.108936 7.244678 2.870220 2.446939 9.218915 10.124886 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H12O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.860853"
                                 y3="-1.216647"
                                 z3="0.387807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.146719"
                                 y3="0.660829"
                                 z3="-0.044282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.017307"
                                 y3="-0.761585"
                                 z3="-0.062607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.116527"
                                 y3="1.332458"
                                 z3="0.008777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.479642"
                                 y3="-1.01088"
                                 z3="-0.016808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.150831"
                                 y3="0.268144"
                                 z3="0.025636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.403864"
                                 y3="1.313457"
                                 z3="-0.069778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.128191"
                                 y3="-1.560724"
                                 z3="-0.104409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.425869"
                                 y3="-0.932464"
                                 z3="-0.14146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.564647"
                                 y3="0.46839"
                                 z3="-0.12085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.121219"
                                 y3="2.731292"
                                 z3="0.033606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.371703"
                                 y3="2.7517"
                                 z3="-0.043417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.224395"
                                 y3="-2.204583"
                                 z3="-0.01142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.555429"
                                 y3="0.331972"
                                 z3="0.072981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.139094"
                                 y3="3.424473"
                                 z3="0.00554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.664669"
                                 y3="-1.820875"
                                 z3="-0.213665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.640061"
                                 y3="-2.130562"
                                 z3="0.036859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.297782"
                                 y3="-0.876694"
                                 z3="0.078525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.0662"
                                 y3="-2.656227"
                                 z3="-0.109172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.570734"
                                 y3="0.90179"
                                 z3="-0.155239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.051745"
                                 y3="3.308285"
                                 z3="0.073469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.308143"
                                 y3="3.321365"
                                 z3="-0.062888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.726696"
                                 y3="-3.180145"
                                 z3="-0.044538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.075382"
                                 y3="1.295768"
                                 z3="0.105502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.131587"
                                 y3="4.520319"
                                 z3="0.023797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.961642"
                                 y3="-1.997467"
                                 z3="-1.263209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.445386"
                                 y3="-2.809684"
                                 z3="0.243882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.232335"
                                 y3="-3.052292"
                                 z3="0.041664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.392254"
                                 y3="-0.841605"
                                 z3="0.115165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.658522"
                                 y3="-0.983017"
                                 z3="1.329746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 12 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1812999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H12O/c18-10-11-8-12-4-3-7-15-13-5-1-2-6-14(13)16(9-11)17(12)15/h1-9,18H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,12,14,13,11,10,8,16,9,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:30OC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s8;s7s9;s4;s7;s5;s6;s11s12;s1s9;s13;s14s17;s8;s10;s11;s12;s13;s14;s15;s16;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7113222 0.3154857 0.2199525</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= 8778 NPrTT= 45564 LenC2= 7979 LenP2D= 26794.</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= 204 RedAO= T EigKep= 9.21D-05 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30.</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">-729.065265264632</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.141509218318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076243953686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.256530549396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.115021331078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.267123605695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010593056299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.274471255291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007347649596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.276135192034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001663936742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.276165033193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029841159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.276180532147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015498955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.276122247420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000058284727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.276122148777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000098642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.276122548988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000400210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.276122733062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000184074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.276122760680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.276122761416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.276122761545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.276122761542</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">-729.276122761583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</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">-729.276122762</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">7.255652494762e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.009167878062e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.397510268268e+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=223078207.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      146242 IEndB=      146242 NGot=   939524096 MDV=   720753350</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753350 LenY=   720711293</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=  20910 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 939523588 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=222940930.</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= 20910 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 9.38D-15 1.08D-09 XBig12= 9.34D+02 2.04D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 9.38D-15 1.08D-09 XBig12= 1.77D+02 2.74D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 9.38D-15 1.08D-09 XBig12= 1.17D+00 9.19D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 9.38D-15 1.08D-09 XBig12= 5.13D-04 1.59D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 4 Test12= 9.38D-15 1.08D-09 XBig12= 1.13D-07 3.35D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 9.38D-15 1.08D-09 XBig12= 1.32D-11 3.58D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.38D-15 1.08D-09 XBig12= 5.47D-15 8.75D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 447 with 93 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 199.11 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">283.958 -14.016 235.425 4.094 2.953 77.960</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">600.386 -31.087 546.094 12.905 8.724 121.680</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">PT2040.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-25T00:03:51.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-18.76486 -9.95282 -9.92394 -9.92118 -9.91894 -9.91830 -9.91761 -9.91685 -9.91634 -9.91604 -9.91549 -9.91479 -9.91194 -9.91034 -9.90994 -9.90930 -9.90900 -9.90237 -0.93189 -0.82316 -0.77853 -0.75717 -0.73357 -0.69434 -0.68594 -0.65974 -0.65282 -0.62361 -0.58394 -0.57206 -0.54243 -0.52825 -0.51628 -0.47109 -0.46790 -0.45801 -0.44568 -0.43003 -0.41364 -0.40419 -0.39584 -0.38432 -0.38359 -0.37897 -0.37119 -0.36666 -0.36299 -0.34724 -0.32567 -0.32039 -0.30800 -0.29959 -0.29732 -0.29408 -0.27942 -0.27471 -0.24286 -0.23255 -0.22258 -0.20145 -0.19772</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.09885 -0.05677 -0.04095 -0.01749 0.01213 0.03253 0.04756 0.08864 0.09307 0.09628 0.10309 0.11896 0.12367 0.12424 0.12670 0.12720 0.13814 0.14428 0.15428 0.16672 0.17528 0.18143 0.19369 0.20077 0.20240 0.20656 0.21371 0.22343 0.23813 0.24743 0.25151 0.26400 0.26764 0.27396 0.27811 0.28106 0.28304 0.29805 0.30491 0.30849 0.31731 0.31872 0.32164 0.32956 0.33286 0.33890 0.35417 0.35810 0.35997 0.36188 0.36829 0.37524 0.38357 0.38934 0.39149 0.40249 0.40453 0.40872 0.41849 0.42322 0.42625 0.42860 0.43411 0.43633 0.44425 0.46523 0.47975 0.50039 0.50956 0.51085 0.52068 0.52356 0.56071 0.57301 0.58308 0.58390 0.60019 0.60232 0.60899 0.61406 0.64053 0.65091 0.66144 0.67015 0.69724 0.70064 0.70456 0.72966 0.77967 0.79565 0.81475 0.83228 0.84605 0.86111 0.89013 0.90542 0.91357 0.93712 0.95289 0.96809 0.97292 0.99248 1.00635 1.01633 1.02916 1.03207 1.08548 1.09047 1.12503 1.13813 1.14403 1.16030 1.18213 1.19392 1.20755 1.21621 1.24775 1.26401 1.27094 1.31674 1.35332 1.39120 1.43966 1.46217 1.62086 22.24191 22.45251 22.48501 22.52824 22.57168 22.58552 22.60894 22.61315 22.63713 22.67212 22.69650 22.72259 22.72833 22.75967 22.76854 22.80633 22.83443 41.47295</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.438642 -0.502522 0.282036 0.302661 0.230666 0.256689 0.568137 -0.613684 0.411821 -0.595856 -0.426411 -0.446962 -0.429106 -0.438723 -0.213162 -0.453557 -0.241055 -0.236807 0.251862 0.281858 0.249333 0.242112 0.251107 0.252045 0.222303 0.240107 0.199523 0.227443 0.227586 0.339196</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O 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="18">-0.099446 -0.502522 0.282036 0.302661 0.230666 0.256689 0.568137 -0.361822 0.411821 -0.313998 -0.177077 -0.204849 -0.178000 -0.186678 0.009140 -0.013927 -0.013612 -0.009221</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">5.39730995e-01 -3.24599659e-03 3.21445786e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.83957942e+02 -1.40158813e+01 2.35425417e+02 4.09360122e+00 2.95314674e+00 7.79600103e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.2771 -6.7067 -1.9967 -0.0008 -0.0005 -0.0004 46.8276 89.5578 109.2875</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">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="84">46.8080 89.5532 109.2862 134.3943 151.5062 199.2555 231.2695 264.6705 295.4439 313.8587 364.8828 386.3483 433.5154 437.6175 469.5229 489.5742 505.8670 545.8996 577.8164 597.6331 612.0596 634.8271 649.0904 659.4121 721.2516 756.3929 767.9030 782.6894 797.0923 833.4113 864.8484 883.3100 890.0789 916.9488 927.1767 932.9781 950.9356 961.1938 980.5951 984.6193 985.3675 994.9843 1020.1297 1034.8166 1075.6453 1112.8355 1143.3271 1156.5637 1163.8672 1173.0131 1192.6060 1225.0885 1238.9298 1286.0939 1295.1903 1306.3317 1342.7364 1356.8903 1389.1864 1400.1102 1421.9950 1438.2573 1441.3272 1463.0574 1467.5578 1481.1940 1490.3450 1581.4847 1614.2152 1615.9244 1618.2355 1630.9748 2949.6012 3043.0912 3117.6478 3123.2636 3124.8310 3131.1876 3137.7179 3140.1680 3143.4498 3156.8943 3162.6225 3553.0987</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">4.0417 3.3380 4.5540 4.4019 4.0825 4.6330 3.5523 3.0837 4.1097 5.5855 1.5627 3.0879 3.0688 4.1452 4.7422 5.1912 3.9251 5.0323 4.2482 4.8879 7.2304 3.5409 4.7207 3.4146 4.8512 1.3833 1.7670 5.6836 2.1215 2.4728 5.3340 1.5098 1.6610 1.5591 2.6774 1.8752 1.4500 3.9933 2.5205 1.4479 1.3889 2.7543 2.1078 2.3343 2.5757 2.1351 1.9876 1.5550 1.1293 1.1150 1.3345 1.4335 2.3596 1.9270 1.6934 1.6380 2.7266 1.4885 2.0068 3.7189 3.6623 3.3186 2.8534 1.5829 1.7822 4.6832 4.6700 6.3853 7.0185 7.9244 7.4719 7.5346 1.0680 1.0939 1.0914 1.0854 1.0859 1.0898 1.0922 1.0913 1.0946 1.0984 1.1002 1.0660</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0052 0.0158 0.0320 0.0468 0.0552 0.1084 0.1119 0.1273 0.2114 0.3242 0.1226 0.2716 0.3398 0.4677 0.6159 0.7331 0.5918 0.8836 0.8357 1.0286 1.5959 0.8408 1.1718 0.8748 1.4869 0.4663 0.6139 2.0514 0.7942 1.0119 2.3506 0.6940 0.7753 0.7724 1.3561 0.9617 0.7725 2.1737 1.4280 0.8270 0.7946 1.6065 1.2924 1.4728 1.7559 1.5579 1.5308 1.2255 0.9013 0.9039 1.1183 1.2676 2.1339 1.8780 1.6737 1.6469 2.8963 1.6147 2.2818 4.2953 4.3632 4.0447 3.4925 1.9963 2.2615 6.0536 6.1114 9.4094 10.7751 12.1916 11.5283 11.8088 5.4743 5.9683 6.2501 6.2381 6.2473 6.2952 6.3354 6.3400 6.3726 6.4495 6.4837 7.9289</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">2.6483 3.6827 2.6143 0.0516 2.2402 1.7047 1.4248 11.6127 10.1987 0.4132 149.9634 46.1853 1.4289 1.3954 14.9672 5.3876 4.4413 5.5354 4.0181 2.6434 1.1066 16.8373 2.5665 1.5167 0.6853 29.5642 64.0422 1.8677 50.4440 1.2838 15.3458 10.5283 35.2200 1.6502 4.5074 4.4971 2.8511 47.6224 20.1708 3.1350 1.8256 15.1847 4.7770 4.1412 3.4791 0.0610 7.3700 17.1934 26.1917 0.0976 4.4761 4.2720 2.2435 0.6894 2.3968 5.2972 4.6093 35.2547 21.6056 4.0983 6.0649 8.0333 9.6601 4.0957 8.2680 45.5029 20.3534 0.0679 5.0005 2.2882 0.5228 4.8273 52.5764 16.6554 10.0351 3.6170 0.8574 3.0686 10.0324 2.0969 26.7750 42.5327 39.4134 9.2831</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">8 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</array>
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               </property>
               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 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</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="30">15.99491 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</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">232.08882</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">2537.16431 5720.51576 8205.13938</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 0.003 5.0E-5 -0.003 0.99999 0.00124 -4.0E-5 -0.00124 1.0</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
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                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.71132 0.31549 0.21995</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">616635.4</scalar>
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.234864</scalar>
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                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.248147</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.249091</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.194984</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-729.041259</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-729.027976</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-729.027031</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-729.081138</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">155.715</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">55.207</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">113.878</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">42.228</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">33.143</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">153.937</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">49.245</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">38.507</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.979</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.948</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.957</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.670</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.606</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.942</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.282</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.613</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.919</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.882</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.619</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.901</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.653</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.637</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.841</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.140</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.653</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.793</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.869</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.671</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.738</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.631</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.690</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.682</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.443</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.702</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.647</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.342</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.738</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.545</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.101</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.755</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.499</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.014</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.794</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.397</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.847</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.798</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.388</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.834</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.827</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.318</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.739</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.845</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.273</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.685</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.861</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.237</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.901</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.149</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.934</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.454</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.971</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.006</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.429</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.205857e-89</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.220440e+19</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.406043e+04</scalar>
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                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.138975e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.142937</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.749804</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.390644e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.591781</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.178137</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000055782</scalar>
                  </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">1.3719 -0.0083 0.8170</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5967</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-105.1162 -87.5607 -107.7806</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.0867 -3.3383 0.0736</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.9637 12.5918 -7.6281 -1.0867 -3.3383 0.0736</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">109.0389 1.4839 5.4753 -0.3641 20.1339 20.5915 -32.2896 -8.6464 0.1237 1.4678</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4555.0597 -1784.7211 -136.4416 -153.1012 -82.8423 5.6576 2.7330 -28.2668 -3.4698 -961.9771 -714.1520 -398.3401 -3.5548 3.3149 40.9134</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,12,14,13,11,10,8,16,9,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:30OC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s8;s7s9;s4;s7;s5;s6;s11s12;s1s9;s13;s14s17;s8;s10;s11;s12;s13;s14;s15;s16;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
