<?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-KIMIK2159</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000005756</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="-4.7620"
                        y3="1.4607"
                        z3="-0.3529"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.9267"
                        y3="-1.4867"
                        z3="0.8742"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.1145"
                        y3="-0.0248"
                        z3="-0.3375"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.3830"
                        y3="0.7939"
                        z3="-0.2188"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.7765"
                        y3="-0.5484"
                        z3="0.2415"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.3014"
                        y3="-0.6766"
                        z3="-0.1394"/>
                  <atom elementType="C" id="a7" x3="0.4977" y3="0.4622" z3="0.5642"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.8347"
                        y3="0.5771"
                        z3="0.2524"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.6367"
                        y3="1.9243"
                        z3="0.5007"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.7741"
                        y3="-1.5894"
                        z3="-0.2683"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.1398"
                        y3="-0.8837"
                        z3="-0.1447"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.1170"
                        y3="1.8542"
                        z3="0.2570"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.2952"
                        y3="-2.0257"
                        z3="0.2669"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.3376"
                        y3="1.0389"
                        z3="-1.7479"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.9938"
                        y3="0.3401"
                        z3="0.2870"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.7198"
                        y3="-2.1443"
                        z3="-0.2665"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.5586"
                        y3="-0.9066"
                        z3="-0.0617"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.8576"
                        y3="1.4367"
                        z3="0.4564"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.9437"
                        y3="-1.0117"
                        z3="-0.2798"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.2329"
                        y3="1.3163"
                        z3="0.2449"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.7758"
                        y3="0.0936"
                        z3="-0.1275"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.8263"
                        y3="-0.5962"
                        z3="1.3424"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.1949"
                        y3="-0.5829"
                        z3="-1.2279"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.3978"
                        y3="0.3151"
                        z3="1.6510"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.9171"
                        y3="0.7134"
                        z3="1.3384"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.8156"
                        y3="1.8618"
                        z3="1.5821"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.0162"
                        y3="2.9029"
                        z3="0.1828"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.5693"
                        y3="-1.8324"
                        z3="-1.3171"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.7256"
                        y3="-2.5176"
                        z3="0.3101"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.7051"
                        y3="-0.9541"
                        z3="-1.0798"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.1095"
                        y3="2.1393"
                        z3="-0.7774"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.3441"
                        y3="2.6198"
                        z3="0.8917"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.2991"
                        y3="-2.8580"
                        z3="-0.1261"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.2963"
                        y3="-2.1226"
                        z3="1.3604"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.3185"
                        y3="1.0572"
                        z3="-2.1430"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.8837"
                        y3="0.2757"
                        z3="-2.3110"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.7903"
                        y3="2.0061"
                        z3="-1.9960"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.6810"
                        y3="-2.3488"
                        z3="-1.3442"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.2027"
                        y3="-3.0040"
                        z3="0.2138"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.6507"
                        y3="1.1966"
                        z3="-0.0597"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.4061"
                        y3="-1.4893"
                        z3="1.6957"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.4806"
                        y3="2.4073"
                        z3="0.7641"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.3743"
                        y3="-1.9680"
                        z3="-0.5698"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.8678"
                        y3="2.1880"
                        z3="0.3796"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.5350"
                        y3="0.8391"
                        z3="-0.1865"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a40" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a41" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a45" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
               </bondArray>
               <formula concise="C 18 H 24 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.19079999999985</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/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,16,20,13,18,12,9,19,10,17,21,15,7,6,5,11,8,4,3,2,1/CRV:3.3,5.3,8.3,10.3,11.3,12.3/rA:45OOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s2s8s10;s7s9;s6;s4;s7;s13;s15s16;s15;s17;s18;s3s19s20;s5;s6;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s1;s2;s18;s19;s20;s3;/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-9601.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=000005756.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000005756</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="48">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">8 40 11 41 21 45 5 8 9 14 6 10 22 7 13 23 12 15 24 11 25 12 26 27 11 28 29 30 31 32 16 33 34 35 36 37 17 18 17 38 39 19 20 42 21 43 21 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.4167 0.9724 1.4216 0.9726 1.3602 0.9726 1.5432 1.5416 1.5338 1.5493 1.5289 1.5293 1.1031 1.559 1.5301 1.0977 1.5524 1.5265 1.1013 1.5443 1.0976 1.5407 1.0979 1.0967 1.5422 1.0959 1.0947 1.095 1.0966 1.0962 1.5258 1.0956 1.0978 1.0932 1.0944 1.0963 1.4124 1.4062 1.5091 1.0976 1.0968 1.4061 1.3967 1.0858 1.3919 1.0881 1.3887 1.0868</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="93">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">8 11 21 5 5 5 8 8 9 4 4 4 6 6 10 5 5 5 7 7 13 6 6 6 12 12 15 1 1 1 4 4 11 4 4 4 12 12 26 5 5 5 11 11 28 2 2 2 8 8 10 7 7 7 9 9 31 6 6 6 16 16 33 4 4 4 35 35 36 7 7 17 13 13 13 17 17 38 15 15 16 15 15 20 17 17 21 18 18 21 3 3 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">40 41 45 8 9 14 9 14 14 6 10 22 10 22 22 7 13 23 13 23 23 12 15 24 15 24 24 4 11 25 11 25 25 12 26 27 26 27 27 11 28 29 28 29 29 8 10 30 10 30 30 9 31 32 31 32 32 16 33 34 33 34 34 35 36 37 36 37 37 17 18 18 17 38 39 38 39 39 16 19 19 20 42 42 21 43 43 21 44 44 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="93">107.4573 108.0733 108.9182 99.0097 108.0534 114.8615 114.7382 110.5801 109.4018 112.1984 103.6671 108.5202 119.2913 106.7727 105.8877 108.7146 112.5807 109.4814 108.9274 109.5998 107.5028 111.2677 111.2226 107.537 115.0802 106.2093 104.9183 113.458 110.5369 107.2266 103.9153 110.8337 110.9198 111.852 109.9268 110.6886 108.2967 109.6376 106.2561 103.8548 110.3687 111.8465 110.0998 112.6354 108.0205 109.0445 110.7028 107.4 106.1714 112.4841 111.0585 113.5825 109.755 110.1896 109.9438 106.9505 106.1231 109.8624 111.2884 110.0432 108.7847 109.9028 106.9054 112.7487 112.5144 110.534 106.9111 106.7612 107.0217 120.4892 121.1856 118.1933 114.0645 108.9487 108.5975 107.8002 109.7982 107.4271 122.3556 119.8802 117.7212 121.2931 121.1963 117.509 120.8355 119.7914 119.373 120.0979 119.1665 120.7351 120.1558 120.1855 119.6583</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="161">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="161">40 40 40 41 41 41 45 45 8 8 8 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 22 22 22 4 4 4 6 6 6 22 22 22 5 5 5 13 13 13 23 23 23 5 5 5 7 7 7 23 23 23 6 6 6 15 15 15 24 24 24 6 6 12 12 24 24 1 1 1 4 4 4 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 33 33 33 34 34 34 7 7 18 18 7 7 17 17 13 13 38 38 39 39 15 15 16 16 15 15 42 42 17 17 43 43 18 18 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="161">1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="161">8 8 8 11 11 11 21 21 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="161">4 11 25 8 10 30 19 20 6 10 22 6 10 22 6 10 22 1 11 25 1 11 25 1 11 25 12 26 27 12 26 27 12 26 27 35 36 37 35 36 37 35 36 37 7 13 23 7 13 23 7 13 23 11 28 29 11 28 29 11 28 29 12 15 24 12 15 24 12 15 24 16 33 34 16 33 34 16 33 34 9 31 32 9 31 32 9 31 32 17 18 17 18 17 18 2 10 30 2 10 30 2 10 30 7 31 32 7 31 32 7 31 32 2 8 30 2 8 30 2 8 30 17 38 39 17 38 39 17 38 39 16 19 16 19 20 42 20 42 15 19 15 19 15 19 21 43 21 43 21 44 21 44 3 20 3 20 3 19 3 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="161">174.8809 58.6168 -62.4044 -62.0157 54.4355 175.8335 -179.9531 -0.2023 177.7801 47.7613 -64.4841 -62.3969 167.5842 55.3389 60.0226 -69.9963 177.7583 -162.6598 -42.561 76.6398 82.598 -157.3033 -38.1024 -41.7137 78.3851 -162.414 55.8482 -64.494 178.429 165.2103 44.8682 -72.2088 -69.8571 169.8007 52.7237 -60.927 60.0875 179.6678 -171.9258 -50.9113 68.669 60.7625 -178.223 -58.6427 61.344 -177.8727 -58.36 -177.2219 -56.4387 63.074 -57.4263 63.357 -177.1303 -34.368 83.61 -156.1002 -159.976 -41.9979 78.2919 79.7796 -162.2423 -41.9526 -53.5557 176.7189 62.3665 -176.5639 53.7107 -60.6417 66.0746 -63.6508 -178.0032 174.2142 53.6691 -64.6487 -65.1246 174.3303 56.0125 53.5592 -66.9859 174.6963 50.2542 -73.2657 170.2184 177.9198 54.3999 -62.116 -66.4818 169.9983 53.4824 -23.814 160.4358 -151.5023 32.7475 92.161 -83.5893 -96.0959 144.5964 22.9333 141.8472 22.5395 -99.1236 22.7052 -96.6026 141.7343 -51.9513 71.4654 -173.7359 69.3379 -167.2454 -52.4467 -175.1292 -51.7125 63.0862 -111.0512 7.1644 129.7346 130.7849 -110.9995 11.5707 10.154 128.3696 -109.0602 44.8403 -75.6439 167.6367 166.8875 46.4034 -70.3161 -76.3811 163.1347 46.4152 4.1189 -178.3223 179.994 -2.4471 177.917 -1.6102 2.0719 -177.4552 -14.5727 167.8183 106.5513 -71.0577 -136.712 45.679 1.4485 -178.6546 179.119 -0.9841 -0.6455 179.6087 178.8985 -0.8473 179.7714 0.0193 -0.1259 -179.878 179.8201 -0.4279 -0.4381 179.314</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="161">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">270</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">270</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">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 15225 NPrTT= 76758 LenC2= 13519 LenP2D= 43646.</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= 258 RedAO= T EigKep= 3.72D-04 NBF= 258</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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 8 out of a maximum of 270</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="129">0.00119 0.00263 0.00474 0.00531 0.00601 0.00674 0.00835 0.01062 0.01172 0.01409 0.01528 0.01542 0.01697 0.02069 0.02079 0.02096 0.02181 0.02191 0.02217 0.02222 0.02355 0.02523 0.03066 0.03391 0.03650 0.03735 0.03908 0.04017 0.04364 0.04476 0.04550 0.04713 0.04878 0.05053 0.05058 0.05154 0.05227 0.05326 0.05378 0.05521 0.05596 0.05634 0.05776 0.05861 0.05936 0.06162 0.06494 0.07020 0.07411 0.07737 0.07938 0.08130 0.08242 0.08374 0.08755 0.09559 0.10515 0.11226 0.11588 0.12854 0.13808 0.14701 0.15408 0.15791 0.15927 0.15994 0.16000 0.16015 0.16071 0.16078 0.16186 0.16793 0.17105 0.18441 0.18735 0.19582 0.20909 0.21824 0.22184 0.23352 0.24302 0.24639 0.24737 0.26179 0.26302 0.27101 0.27460 0.27709 0.28043 0.28527 0.28787 0.28856 0.29232 0.29593 0.30298 0.30879 0.33270 0.33486 0.33724 0.33926 0.33938 0.33951 0.33958 0.34036 0.34068 0.34091 0.34103 0.34154 0.34161 0.34241 0.34301 0.34404 0.34429 0.34806 0.35058 0.35320 0.35335 0.39512 0.41045 0.41880 0.43084 0.44040 0.45717 0.46574 0.47102 0.50702 0.52748 0.52868 0.52940</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.58183699D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00110446 0.00000209 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000274 0.00000186 0.00000186</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="302">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="302">2.75864 1.87252 2.78595 1.87428 2.66314 1.86930 2.96069 2.92713 2.92113 2.93444 2.90397 2.93698 2.10908 2.95187 2.91652 2.10018 2.94376 2.90712 2.10964 2.94496 2.11321 2.93606 2.09908 2.09136 2.95874 2.08948 2.08894 2.08414 2.09284 2.09083 2.91260 2.09170 2.09736 2.08409 2.08782 2.08492 2.70138 2.67984 2.88716 2.09816 2.09178 2.67139 2.66534 2.06833 2.66192 2.07050 2.67135 2.07483 1.88791 1.89670 1.93066 1.72472 1.88998 1.98679 2.02105 1.90845 1.92716 1.95732 1.82204 1.85006 2.09631 1.85403 1.86924 1.89071 1.98378 1.90051 1.90471 1.90151 1.88135 1.95517 1.94598 1.83805 1.99069 1.85463 1.86787 1.96819 1.98242 1.91303 1.81880 1.89452 1.88200 1.94648 1.90179 1.92905 1.90384 1.91602 1.86462 1.82145 1.94345 1.97163 1.93030 1.93503 1.86343 1.95935 2.01792 1.79112 1.84018 1.90658 1.94925 1.97313 1.90534 1.91732 1.92809 1.88322 1.85281 1.92415 1.93109 1.90435 1.91176 1.92267 1.86911 1.95390 1.96421 1.90188 1.87457 1.89124 1.87514 2.11318 2.11209 2.05688 1.97726 1.89848 1.92918 1.89283 1.91102 1.85033 2.12777 2.09441 2.06085 2.13469 2.08861 2.05988 2.11131 2.10300 2.06887 2.07649 2.09904 2.10765 2.04286 2.14773 2.09259 2.99706 0.93277 -1.17345 -1.16293 0.94914 3.07535 -3.13838 -0.00021 3.09094 0.79447 -1.17630 -1.08032 2.90639 0.93562 1.07007 -1.22640 3.08601 -2.93903 -0.78122 1.22097 1.33143 -2.79394 -0.79175 -0.85858 1.29924 -2.98176 0.97179 -1.13087 3.10841 2.88853 0.78587 -1.25803 -1.21425 2.96628 0.92238 -1.28055 0.83295 2.91097 3.09263 -1.07706 1.00096 0.84944 2.96293 -1.24223 1.06089 -3.10216 -1.00478 -3.07356 -0.95343 1.14396 -0.95264 1.16749 -3.01831 -0.50501 1.57788 -2.60853 -2.71774 -0.63484 1.46193 1.45202 -2.74827 -0.65150 -0.94989 3.07846 1.05871 -3.11802 0.91032 -1.10942 1.11515 -1.13969 3.12375 3.02857 0.91113 -1.14097 -1.14231 3.02344 0.97134 0.92039 -1.19704 3.03404 0.89837 -1.25518 3.00298 3.12962 0.97607 -1.04896 -1.10008 3.02955 1.00453 -0.38911 2.80241 -2.62506 0.56646 1.61226 -1.47940 -1.43325 2.63851 0.54142 2.70137 0.48994 -1.60715 0.69034 -1.52108 2.66501 -0.91344 1.22750 -3.03735 1.18801 -2.95423 -0.93590 -3.05754 -0.91659 1.10174 -2.16274 0.01245 2.08122 2.02867 -2.07932 -0.01055 -0.03492 2.14027 -2.07415 0.80675 -1.29953 2.95891 2.93566 0.82938 -1.19536 -1.29593 2.88098 0.85623 0.06863 -3.09187 -3.12136 0.00132 3.09308 -0.04569 -0.00014 -3.13892 -0.27602 2.88414 1.83346 -1.28957 -2.43814 0.72201 -0.00136 3.13751 3.12204 -0.02227 -0.00101 -3.14069 3.13780 -0.00187 3.13845 0.00018 -0.00047 -3.13875 -3.13708 0.00099 0.00259 3.14066</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">0.000077 0.000017 0.007694 0.001105</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">-7.448220e-07</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="48">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">8 40 11 41 21 45 5 8 9 14 6 10 22 7 13 23 12 15 24 11 25 12 26 27 11 28 29 30 31 32 16 33 34 35 36 37 17 18 17 38 39 19 20 42 21 43 21 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.4597 0.9908 1.4745 0.9918 1.4094 0.9892 1.5667 1.5491 1.5457 1.5528 1.5368 1.5542 1.116 1.5621 1.5434 1.1113 1.5577 1.5383 1.1163 1.5582 1.1182 1.5536 1.1108 1.1067 1.5657 1.1057 1.1054 1.1028 1.1075 1.1065 1.5412 1.1069 1.1099 1.1029 1.1049 1.1033 1.4295 1.4181 1.5278 1.1103 1.1069 1.4136 1.4105 1.0945 1.4086 1.0957 1.4135 1.0979</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="93">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">8 11 21 5 5 5 8 8 9 4 4 4 6 6 10 5 5 5 7 7 13 6 6 6 12 12 15 1 1 1 4 4 11 4 4 4 12 12 26 5 5 5 11 11 28 2 2 2 8 8 10 7 7 7 9 9 31 6 6 6 16 16 33 4 4 4 35 35 36 7 7 17 13 13 13 17 17 38 15 15 16 15 15 20 17 17 21 18 18 21 3 3 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">40 41 45 8 9 14 9 14 14 6 10 22 10 22 22 7 13 23 13 23 23 12 15 24 15 24 24 4 11 25 11 25 25 12 26 27 26 27 27 11 28 29 28 29 29 8 10 30 10 30 30 9 31 32 31 32 32 16 33 34 33 34 34 35 36 37 36 37 37 17 18 18 17 38 39 38 39 39 16 19 19 20 42 42 21 43 43 21 44 44 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="93">108.1844 108.6686 110.6117 98.8171 108.2919 113.8283 115.8125 109.3477 110.4072 112.1313 104.3988 106.0106 120.1119 106.2338 107.0948 108.331 113.6654 108.8934 109.1257 108.9489 107.7929 112.0083 111.5127 105.3209 114.0554 106.2689 107.0078 112.7788 113.5589 109.6152 104.2001 108.5535 107.8436 111.5278 108.983 110.5201 109.0922 109.7619 106.8279 104.3581 111.3954 112.924 110.6099 110.8723 106.754 112.2556 115.6108 102.6355 105.4424 109.2329 111.6831 113.0588 109.1614 109.8608 110.4761 107.8935 106.154 110.2495 110.6446 109.1096 109.5334 110.164 107.0875 111.9502 112.5497 108.9587 107.3926 108.3496 107.463 121.0728 121.0086 117.8583 113.2907 108.7747 110.5326 108.4432 109.4954 106.0218 121.9058 119.9964 118.0891 122.3029 119.6741 118.0228 120.9666 120.4986 118.5346 118.972 120.2531 120.7748 117.0482 123.0477 119.9038</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="160">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="160">40 40 40 41 41 41 45 45 8 8 8 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 22 22 22 4 4 4 6 6 6 22 22 22 5 5 5 13 13 13 23 23 23 5 5 5 7 7 7 23 23 23 6 6 6 15 15 15 24 24 24 6 6 12 12 24 24 1 1 1 4 4 4 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 33 33 33 34 34 34 7 7 18 18 7 7 17 17 13 13 38 38 39 39 15 15 16 16 15 15 42 42 17 17 43 43 18 18 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="160">1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="160">8 8 8 11 11 11 21 21 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="160">4 11 25 8 10 30 19 20 6 10 22 6 10 22 6 10 22 1 11 25 1 11 25 1 11 25 12 26 27 12 26 27 12 26 27 35 36 37 35 36 37 35 36 37 7 13 23 7 13 23 7 13 23 11 28 29 11 28 29 11 28 29 12 15 24 12 15 24 12 15 24 16 33 34 16 33 34 16 33 34 9 31 32 9 31 32 9 31 32 17 18 17 18 17 18 2 10 30 2 10 30 2 10 30 7 31 32 7 31 32 7 31 32 2 8 30 2 8 30 2 8 30 17 38 39 17 38 39 17 38 39 16 19 16 19 20 42 20 42 15 19 15 19 15 19 21 43 21 43 21 44 21 44 3 20 3 20 3 19 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="160">172.0139 53.7616 -66.9203 -66.6606 54.351 176.1781 -179.8215 -0.02 177.0792 45.5066 -67.4107 -61.8994 166.528 53.6107 61.2934 -70.2792 176.8035 -168.3816 -44.7794 69.9501 76.2878 -160.11 -45.3805 -49.1879 74.4142 -170.8563 55.6734 -64.8266 178.0672 165.5027 45.0027 -72.1035 -69.5645 169.9355 52.8294 -73.6026 47.4821 166.5738 176.9667 -61.9486 57.1431 48.4292 169.5138 -71.3945 60.8032 -177.727 -57.5533 -176.0906 -54.6208 65.5529 -54.5713 66.8985 -172.9278 -28.8957 90.4804 -149.3975 -155.6597 -36.2836 83.8385 83.2448 -157.3791 -37.2571 -54.4445 176.365 60.6449 -178.6701 52.1394 -63.5807 63.8767 -65.3137 178.9662 173.5387 52.2179 -65.3529 -65.4356 173.2436 55.6728 52.7451 -68.5756 173.8536 51.4785 -71.9167 172.0634 179.327 55.9319 -60.0881 -63.0306 173.5743 57.5543 -22.3025 160.5845 -150.4044 32.4826 92.3786 -84.7344 -82.0918 151.2109 31.0556 154.8133 28.116 -92.0393 39.5829 -87.1144 152.7303 -52.332 70.3345 -174.0302 68.1039 -169.2296 -53.5943 -175.1605 -52.4941 63.1412 -123.9604 0.661 119.1902 116.1335 -119.245 -0.7159 -2.0959 122.5255 -118.9453 46.248 -74.424 169.5611 168.2281 47.5561 -68.4588 -74.2292 165.0989 49.084 3.9683 -177.1318 -178.8304 0.0695 177.2037 -2.6308 0.0005 -179.8339 -15.8587 165.2212 105.0007 -73.9193 -139.7405 41.3394 -0.077 179.7707 178.8644 -1.2879 -0.0638 -179.9539 179.7732 -0.1168 179.8205 0.0125 -0.0301 -179.8382 -179.7391 0.057 0.1504</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="160">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-4.7620"
                                 y3="1.4607"
                                 z3="-0.3529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.9267"
                                 y3="-1.4867"
                                 z3="0.8742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.1145"
                                 y3="-0.0248"
                                 z3="-0.3375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.3830"
                                 y3="0.7939"
                                 z3="-0.2188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.7765"
                                 y3="-0.5484"
                                 z3="0.2415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.3014"
                                 y3="-0.6766"
                                 z3="-0.1394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.4977" y3="0.4622" z3="0.5642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.8347"
                                 y3="0.5771"
                                 z3="0.2524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.6367"
                                 y3="1.9243"
                                 z3="0.5007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.7741"
                                 y3="-1.5894"
                                 z3="-0.2683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.1398"
                                 y3="-0.8837"
                                 z3="-0.1447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.1170"
                                 y3="1.8542"
                                 z3="0.2570">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.2952"
                                 y3="-2.0257"
                                 z3="0.2669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.3376"
                                 y3="1.0389"
                                 z3="-1.7479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.9938"
                                 y3="0.3401"
                                 z3="0.2870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.7198"
                                 y3="-2.1443"
                                 z3="-0.2665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.5586"
                                 y3="-0.9066"
                                 z3="-0.0617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.8576"
                                 y3="1.4367"
                                 z3="0.4564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.9437"
                                 y3="-1.0117"
                                 z3="-0.2798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.2329"
                                 y3="1.3163"
                                 z3="0.2449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.7758"
                                 y3="0.0936"
                                 z3="-0.1275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.8263"
                                 y3="-0.5962"
                                 z3="1.3424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.1949"
                                 y3="-0.5829"
                                 z3="-1.2279">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.3978"
                                 y3="0.3151"
                                 z3="1.6510">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.9171"
                                 y3="0.7134"
                                 z3="1.3384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.8156"
                                 y3="1.8618"
                                 z3="1.5821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.0162"
                                 y3="2.9029"
                                 z3="0.1828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.5693"
                                 y3="-1.8324"
                                 z3="-1.3171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.7256"
                                 y3="-2.5176"
                                 z3="0.3101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.7051"
                                 y3="-0.9541"
                                 z3="-1.0798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.1095"
                                 y3="2.1393"
                                 z3="-0.7774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.3441"
                                 y3="2.6198"
                                 z3="0.8917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.2991"
                                 y3="-2.8580"
                                 z3="-0.1261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.2963"
                                 y3="-2.1226"
                                 z3="1.3604">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.3185"
                                 y3="1.0572"
                                 z3="-2.1430">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.8837"
                                 y3="0.2757"
                                 z3="-2.3110">
                              <property dictRef="g:atomicType">
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                              </property>
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                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.7903"
                                 y3="2.0061"
                                 z3="-1.9960">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a38"
                                 x3="1.6810"
                                 y3="-2.3488"
                                 z3="-1.3442">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a39"
                                 x3="2.2027"
                                 y3="-3.0040"
                                 z3="0.2138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a40"
                                 x3="-5.6507"
                                 y3="1.1966"
                                 z3="-0.0597">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.4061"
                                 y3="-1.4893"
                                 z3="1.6957">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.4806"
                                 y3="2.4073"
                                 z3="0.7641">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.3743"
                                 y3="-1.9680"
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.8678"
                                 y3="2.1880"
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="6.5350"
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
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                           <bond atomRefs2="a1 a40" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a41" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a45" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 24 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.19079999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,16,20,13,18,12,9,19,10,17,21,15,7,6,5,11,8,4,3,2,1/CRV:3.3,5.3,8.3,10.3,11.3,12.3/rA:45OOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s2s8s10;s7s9;s6;s4;s7;s13;s15s16;s15;s17;s18;s3s19s20;s5;s6;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s1;s2;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 3.196884 0.000000 10.977486 11.203279 0.000000 2.474317 3.586948 8.537673 0.000000 3.647328 3.347309 7.929519 1.543207 0.000000 4.950817 4.803858 6.451966 2.549850 1.528869 0.000000 5.431622 5.772212 5.709525 3.003589 2.509469 1.558999 0.000000 1.416694 2.416272 9.984831 1.541579 2.345859 3.769546 4.345125 0.000000 3.272775 4.753790 8.036334 1.533769 2.490175 2.992897 2.587940 2.589943 0.000000 3.641705 2.439168 9.025518 2.415684 1.529308 2.638951 3.950544 2.467736 3.772417 0.000000 2.434480 1.421611 10.292014 2.430263 2.418008 3.843987 4.880614 1.544251 3.816663 1.542215 0.000000 4.701366 5.888613 6.535722 2.546640 2.920046 2.568284 1.552383 3.930941 1.540711 4.381153 4.882661 0.000000 6.173687 5.284655 6.183296 3.919031 2.544602 1.530059 2.513770 4.881685 4.403340 3.146013 4.598130 3.901747 0.000000 2.828720 4.467382 8.634737 1.549269 2.606159 3.110679 3.703689 2.540820 2.516227 3.047574 3.084569 3.100871 4.514735 0.000000 6.877939 7.181596 4.183697 4.429238 3.873844 2.546260 1.526455 5.833419 3.966849 5.173413 6.269378 2.597860 2.912500 4.836338 0.000000 7.417359 6.775662 4.879622 5.046609 3.876735 2.501109 2.996236 6.207072 5.329934 4.528030 5.994903 4.431240 1.525800 5.365613 2.560016 0.000000 7.699357 7.565854 3.673971 5.228364 4.360428 2.870285 2.551994 6.570716 5.092232 5.380203 6.698953 3.857774 2.546241 5.531818 1.412392 1.509116 0.000000 7.662496 8.325632 3.657001 5.322873 5.045957 3.847115 2.555465 6.750364 4.520890 6.434168 7.396566 3.010367 4.311614 5.657498 1.406193 3.826321 2.418447 0.000000 9.050266 8.957753 2.385304 6.579593 5.762559 4.260619 3.841827 7.956823 6.353750 6.742604 8.085642 4.999082 3.826046 6.768678 2.439413 2.495735 1.406099 2.777817 0.000000 9.015899 9.599536 2.382888 6.652673 6.292059 4.967818 3.844887 8.101398 5.906547 7.602928 8.665673 4.383048 5.164778 6.871657 2.443012 4.307314 2.799744 1.396667 2.403857 0.000000 9.637915 9.881258 1.360234 7.193551 6.594009 5.135300 4.349305 8.632428 6.698228 7.736492 8.969021 5.214120 4.972199 7.356613 2.823490 3.790337 2.433250 2.413369 1.391860 1.388675 0.000000 3.965251 3.259552 8.136637 2.163247 1.103062 2.127796 2.669603 2.568736 2.664081 2.116394 2.765213 3.178720 2.775055 3.533403 4.072308 4.190465 4.614671 5.182335 6.008084 6.447951 6.798835 0.000000 5.079402 5.256007 6.396313 2.775183 2.159117 1.097704 2.187133 4.096954 3.369406 2.930213 4.101955 2.854900 2.134548 2.737115 2.817314 2.651101 3.007751 4.029070 4.267408 5.038007 5.135795 3.044353 0.000000 5.652570 5.674522 6.062204 3.385004 2.731282 2.162841 1.101250 4.465286 2.837588 4.167947 5.025084 2.139412 2.721324 4.422536 2.099604 3.387202 3.015783 2.955617 4.249917 4.205652 4.730646 2.423288 3.073396 0.000000 2.032931 2.464795 10.197381 2.187422 2.716155 4.145996 4.489203 1.097617 2.714451 3.031637 2.190870 4.112373 5.137534 3.482243 6.015275 6.520490 6.820511 6.870054 8.208941 8.245103 8.837394 2.467086 4.703303 4.344505 0.000000 3.547729 4.625205 8.374402 2.169238 2.758224 3.420503 2.889006 2.737758 1.097879 4.031561 3.990177 2.154342 4.614963 3.469661 4.301672 5.653779 5.431367 4.825630 6.700240 6.218523 7.035326 2.469683 4.061936 2.701142 2.407180 0.000000 3.147433 5.312027 8.657391 2.178005 3.460112 3.982106 3.524511 2.953156 1.096694 4.578063 4.353765 2.170769 5.444331 2.702850 4.760137 6.295538 5.958260 5.096913 7.145523 6.447667 7.356610 3.691129 4.178278 3.831412 3.121337 1.755611 0.000000 4.072115 3.237073 8.923868 2.852792 2.169429 2.804678 4.267431 3.141697 4.276323 1.095889 2.177389 4.699211 3.278991 2.912668 5.302337 4.426897 5.359897 6.579024 6.645954 7.656636 7.686034 3.025422 2.684582 4.714346 3.917824 4.756105 4.997868 0.000000 4.518115 2.495156 9.207649 3.370926 2.187063 3.077024 4.396981 3.287948 4.577391 1.094739 2.208265 5.091193 3.060893 4.127299 5.517220 4.498155 5.536815 6.843246 6.862600 7.945046 7.954927 2.359271 3.537365 4.424684 3.593944 4.650293 5.468206 1.772487 0.000000 2.522475 2.037372 10.884776 3.031332 3.238383 4.511533 5.637177 2.208376 4.494246 2.188812 1.094958 5.542945 5.288188 3.165985 6.958330 6.584632 7.334857 8.079002 8.685912 9.316512 9.586032 3.779237 4.527872 5.925177 3.041248 4.833654 4.868346 2.321500 2.880065 0.000000 4.936822 6.421757 6.398192 2.886987 3.437860 2.916363 2.182488 4.365509 2.174622 4.741048 5.253131 1.096616 4.297938 2.853252 2.814366 4.604706 3.973389 3.093212 4.987735 4.327222 5.136304 3.965329 2.775965 3.050893 4.766897 3.057819 2.454317 4.820959 5.559421 5.730702 0.000000 5.381896 6.681690 6.465474 3.464707 3.867453 3.513700 2.187713 4.695072 2.135455 5.365271 5.783943 1.096175 4.687583 4.081452 2.878229 5.092212 4.271824 2.811920 5.245696 4.152135 5.201963 3.905947 3.878210 2.427151 4.689534 2.390715 2.480665 5.760971 6.012836 6.492611 1.752659 0.000000 6.214506 4.929071 7.014697 4.205664 2.766242 2.181442 3.483552 4.944051 5.005242 2.784815 4.318470 4.731253 1.095612 4.687382 3.956752 2.145935 3.461005 5.361764 4.629665 6.172637 5.870822 3.099124 2.530000 3.703015 5.290518 5.243494 6.019287 2.761185 2.488784 4.893589 5.056101 5.608557 0.000000 6.431317 5.283984 6.413664 4.263624 2.833115 2.167386 2.712137 5.057787 4.566506 3.516294 4.845532 4.147680 1.097786 5.156941 3.177827 2.161857 2.935818 4.477286 4.150648 5.344829 5.214529 2.614508 3.051434 2.457058 5.078988 4.514944 5.655975 3.932542 3.223513 5.686297 4.771674 4.765745 1.762100 0.000000 3.901918 5.347339 7.725286 2.214731 2.910937 2.838128 3.313841 3.507093 2.800404 3.554963 3.964849 2.799788 4.232720 1.093162 4.170187 4.796053 4.818737 4.933631 5.953370 6.048739 6.490860 3.890965 2.188564 4.229756 4.357874 3.843288 3.050039 3.255211 4.558160 4.079802 2.252773 3.796757 4.520603 4.999252 0.000000 2.960809 4.174374 9.216974 2.212811 2.901773 3.505852 4.442457 2.750684 3.489778 2.768255 2.759502 4.091566 4.695468 1.094432 5.526641 5.588255 6.006314 6.478345 7.238547 7.632920 7.966729 3.902004 3.023234 5.144632 3.818065 4.337370 3.724752 2.351759 3.833756 2.519079 3.845020 5.115739 4.612377 5.416957 1.757503 0.000000 2.623898 5.000190 9.282814 2.189466 3.543962 4.103470 4.444007 2.861488 2.751544 3.989089 3.687737 3.499374 5.558456 1.096342 5.556551 6.368516 6.390311 6.183628 7.576227 7.404242 8.024638 4.341218 3.745531 5.130699 3.749530 3.711288 2.480051 3.904335 5.078006 3.642618 3.148264 4.305799 5.775991 6.151316 1.757332 1.761316 0.000000 7.550312 7.023262 5.105913 5.259200 4.208348 2.859669 3.597765 6.444608 5.715783 4.645661 6.121032 4.843744 2.149530 5.271492 3.160513 1.097617 2.120125 4.353913 2.835594 4.740294 4.125950 4.752955 2.578940 4.208823 6.921859 6.206335 6.601619 4.281641 4.709918 6.541970 4.788937 5.610128 2.379884 3.046871 4.608245 5.353428 6.275549 0.000000 8.292270 7.318926 4.947903 5.969911 4.675978 3.436867 3.878704 7.019684 6.253914 5.196350 6.697126 5.383770 2.144399 6.388085 3.351418 1.096797 2.145146 4.495283 2.691465 4.773643 4.041343 4.827430 3.699826 4.042231 7.248154 6.457166 7.258894 5.146677 4.953181 7.320737 5.640700 5.961633 2.529002 2.392889 5.869131 6.557630 7.410423 1.768848 0.000000 0.972370 2.931969 11.831691 3.296262 4.259715 5.668354 6.223457 1.943976 4.117741 4.010005 2.572487 5.581628 6.770791 3.721763 7.700141 8.094977 8.474436 8.527319 9.847718 9.889017 10.484899 4.450399 5.856370 6.347274 2.278933 4.224451 4.022419 4.500102 4.742177 2.561303 5.880789 6.234444 6.714448 6.957053 4.809109 3.684114 3.547737 8.244612 8.910428 0.000000 3.609145 0.972570 10.814883 3.601562 3.148775 4.569096 5.397768 2.584496 4.555246 2.555531 1.955694 5.625409 4.942815 4.746459 6.803665 6.465749 7.206597 7.928346 8.593594 9.198290 9.494046 2.752783 5.206074 5.131794 2.284441 4.237153 5.224166 3.545210 2.408603 2.842400 6.298699 6.332102 4.696780 4.756686 5.545589 4.635361 5.334537 6.858026 6.940215 3.441586 0.000000 7.389113 8.369197 4.509308 5.217639 5.208855 4.250444 2.784828 6.595035 4.153893 6.682165 7.448912 2.703811 4.967360 5.603366 2.176675 4.728426 3.416133 1.085759 3.862635 2.128475 3.378772 5.282502 4.479694 3.082523 6.643018 4.407270 4.561221 6.914329 7.180896 8.144523 2.840803 2.150830 6.020180 5.064260 4.970630 6.540311 5.963346 5.263533 5.446304 8.262111 7.967309 0.000000 9.760892 9.424722 2.618833 7.308378 6.364418 4.869818 4.713794 8.633726 7.240724 7.164765 8.593388 5.955215 4.164427 7.448421 3.424648 2.677582 2.163678 3.865934 1.088130 3.386791 2.146398 6.632178 4.819667 5.094806 8.920675 7.590316 8.070351 6.985014 7.175295 9.150060 5.924654 6.279045 4.778037 4.514383 6.635870 7.793878 8.316190 2.828174 2.530449 10.524995 9.080587 4.950620 0.000000 9.684966 10.472835 2.639124 7.407813 7.187049 5.932615 4.702152 8.851253 6.510969 8.549103 9.531374 4.997468 6.219055 7.600294 3.418067 5.394087 3.886348 2.147383 3.395121 1.086786 2.156879 7.313667 5.991066 5.010500 8.959253 6.798548 6.923819 8.622811 8.933489 10.180523 4.897187 4.573025 7.239800 6.359391 6.775878 8.425080 8.020166 5.806009 5.838417 10.574247 10.062797 2.427891 4.291531 0.000000 11.315312 11.743296 0.972597 8.918173 8.437379 7.002566 6.095457 10.382290 8.272036 9.621000 10.813008 6.743606 6.880970 9.011155 4.593006 5.665088 4.344514 3.780703 3.185750 2.390291 1.911553 8.620264 6.956878 6.427768 10.563499 8.596882 8.804469 9.555284 9.862695 11.417241 6.582305 6.531512 7.770272 7.077142 8.096476 9.671754 9.570653 5.921511 5.805039 12.191602 11.343359 4.449837 3.563054 2.218007 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8434187 0.1529041 0.1369678</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-9.93850 -9.90458 -9.90307 -9.89960 -9.89742 -9.89609 -9.89567 -9.89453 -9.89415 -9.89125 -9.88855 -9.88677 -9.88611 -9.88571 -9.88330 -9.87310 -0.98827 -0.95642 -0.93734 -0.79600 -0.77978 -0.73824 -0.71752 -0.69165 -0.67430 -0.65996 -0.63921 -0.62148 -0.61140 -0.57213 -0.56391 -0.55274 -0.53821 -0.51490 -0.51006 -0.48517 -0.47351 -0.47039 -0.44928 -0.43639 -0.42753 -0.41411 -0.41193 -0.40351 -0.39435 -0.38936 -0.38157 -0.37109 -0.36796 -0.36153 -0.35906 -0.34831 -0.33930 -0.33758 -0.33304 -0.32418 -0.31957 -0.31228 -0.30936 -0.30345 -0.29184 -0.29139 -0.28444 -0.28118 -0.27473 -0.26758 -0.25892 -0.25556 -0.24113 -0.22849 -0.21448 -0.19997 -0.18585</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="180">-0.03292 -0.01197 0.04110 0.04144 0.05280 0.06744 0.08089 0.09029 0.09466 0.09886 0.10485 0.10928 0.11300 0.12077 0.12591 0.13390 0.13990 0.14206 0.14379 0.14749 0.15396 0.15668 0.15983 0.17256 0.17293 0.17760 0.18451 0.18541 0.19122 0.20240 0.20361 0.20466 0.21765 0.21987 0.22404 0.23102 0.23321 0.23739 0.24172 0.24915 0.25198 0.26100 0.27037 0.27229 0.27572 0.28750 0.29015 0.29511 0.30240 0.30333 0.31696 0.32374 0.32837 0.33841 0.34204 0.34391 0.35141 0.36021 0.36474 0.37399 0.37702 0.38668 0.39254 0.39560 0.40273 0.40408 0.41147 0.41572 0.42484 0.43011 0.43467 0.44244 0.45059 0.45270 0.45769 0.46397 0.46973 0.47781 0.47948 0.49814 0.50708 0.51644 0.52123 0.53271 0.53573 0.54976 0.55605 0.56464 0.56914 0.58416 0.59908 0.60432 0.61000 0.63747 0.64283 0.64956 0.66590 0.66889 0.68765 0.70029 0.71918 0.72174 0.74316 0.76089 0.76977 0.78422 0.80733 0.81845 0.83343 0.84926 0.86245 0.88191 0.90042 0.90770 0.92510 0.92667 0.93572 0.94519 0.96294 0.97758 0.98371 0.99525 0.99891 1.00954 1.03007 1.04411 1.05072 1.06892 1.07806 1.08935 1.09724 1.09896 1.10931 1.12495 1.13234 1.13458 1.15460 1.16794 1.18001 1.19548 1.22554 1.23817 1.25527 1.26867 1.27550 1.28460 1.32383 1.35103 1.36790 1.40074 1.45104 1.46066 1.50427 1.56413 1.62883 1.65109 1.74554 1.75384 1.84001 22.33713 22.48570 22.54933 22.58673 22.59136 22.61540 22.62780 22.64162 22.66025 22.68200 22.71076 22.71725 22.72059 22.74026 22.75082 22.76493 22.77538 22.82900 41.52158 41.53056 41.58003</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="258">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">110.2214 -1.0495 10.5116 59.3553 101.1539 21.8880 -16.6070 -7.7224 4.5553 -5.2362</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7916.5238 -1482.9730 -445.8829 298.9914 79.8980 3.5556 5.1425 -41.6598 -11.8653 -1618.6864 -1417.5032 -317.2976 57.0727 -4.9258 20.1534</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="-4.76971"
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                                 z3="-0.245774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.227615"
                                 y3="-1.487978"
                                 z3="0.656062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.214851"
                                 y3="-0.059383"
                                 z3="-0.323609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.386618"
                                 y3="0.806429"
                                 z3="-0.194684">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.769926"
                                 y3="-0.556363"
                                 z3="0.271263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.291768"
                                 y3="-0.689457"
                                 z3="-0.127649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.507839"
                                 y3="0.464225"
                                 z3="0.557693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.843918"
                                 y3="0.582386"
                                 z3="0.28042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.618924"
                                 y3="1.95089"
                                 z3="0.505334">
                              <property dictRef="g:atomicType">
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                                 id="a41"
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                           </atom>
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                                 id="a42"
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                                 z3="0.721663">
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                           </atom>
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                                 y3="-1.950906"
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                                 id="a44"
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                           </atom>
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                                 id="a45"
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a40" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a41" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a45" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 24 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.19079999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,16,20,13,18,12,9,19,10,17,21,15,7,6,5,11,8,4,3,2,1/CRV:3.3,5.3,8.3,10.3,11.3,12.3/rA:45OOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s2s8s10;s7s9;s6;s4;s7;s13;s15s16;s15;s17;s18;s3s19s20;s5;s6;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s1;s2;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.244961 0.000000 3.513691 4.905630 8.465376 2.177153 2.782238 3.448169 2.901733 2.764210 1.110781 4.067859 4.050791 2.185527 4.667035 3.496655 4.318316 5.715325 5.476977 4.833350 6.742898 6.237335 7.070141 2.435822 4.079736 2.676009 2.439182 0.000000 3.108686 5.494461 8.760645 2.193918 3.500211 4.019346 3.543321 2.988828 1.106717 4.642791 4.395736 2.191184 5.501127 2.737814 4.780994 6.351019 6.001696 5.103356 7.191689 6.465851 7.395843 3.684833 4.192605 3.831976 3.220352 1.780569 0.000000 4.304207 3.281886 9.041015 2.982958 2.211764 2.840037 4.317486 3.234408 4.404288 1.105680 2.211941 4.806542 3.260413 3.054115 5.361619 4.429101 5.407718 6.659764 6.713928 7.764510 7.781078 3.073946 2.755851 4.703530 3.899070 4.852161 5.149824 0.000000 4.584381 2.614140 9.403048 3.411281 2.230695 3.179278 4.469989 3.260178 4.621641 1.105442 2.215112 5.164866 3.205782 4.177329 5.627945 4.669773 5.693506 6.952500 7.036353 8.095481 8.124822 2.407259 3.673331 4.421638 3.410742 4.655567 5.514566 1.774598 0.000000 2.600344 2.025228 10.913223 2.957577 3.222575 4.471525 5.583409 2.185416 4.443022 2.223384 1.102788 5.474201 5.313670 2.979575 6.913349 6.588379 7.322238 8.023594 8.686048 9.289256 9.578855 3.838710 4.439493 5.860601 3.051807 4.819334 4.800022 2.362408 2.957067 0.000000 4.959785 6.622380 6.484406 2.903634 3.455877 2.921349 2.187582 4.397993 2.200928 4.792906 5.277761 1.107488 4.305259 2.881962 2.813366 4.604356 3.973780 3.095154 5.000039 4.344117 5.158007 3.952333 2.749680 3.075955 4.809162 3.102923 2.491126 4.932318 5.640735 5.620423 0.000000 5.395332 6.987360 6.509074 3.499011 3.908919 3.537082 2.195864 4.756233 2.166637 5.434879 5.860479 1.106452 4.718375 4.127297 2.855757 5.115255 4.270124 2.764277 5.234214 4.108999 5.177928 3.902595 3.880128 2.465943 4.760673 2.447898 2.518995 5.877333 6.092407 6.453569 1.769920 0.000000 6.331861 5.195857 7.086288 4.248848 2.787971 2.193597 3.502475 4.985256 5.052784 2.817860 4.381998 4.762966 1.106886 4.707383 3.983151 2.177477 3.500147 5.400317 4.683310 6.242496 5.935449 3.163734 2.561147 3.704007 5.221165 5.288559 6.073749 2.692486 2.639038 4.925291 5.067113 5.645338 0.000000 6.533512 5.672154 6.432712 4.312972 2.866782 2.176101 2.716911 5.119957 4.613250 3.563290 4.952976 4.172804 1.109869 5.190337 3.168113 2.187809 2.941134 4.479070 4.152407 5.364226 5.222345 2.674991 3.077677 2.450810 5.030014 4.561281 5.711440 3.909076 3.338108 5.753659 4.781244 4.792348 1.782962 0.000000 3.903941 5.475759 7.888047 2.215368 3.003720 2.956900 3.346012 3.508631 2.729217 3.727586 4.010517 2.740494 4.382926 1.102873 4.229100 4.942414 4.932845 4.950602 6.085660 6.106667 6.598714 3.942280 2.318474 4.242626 4.355102 3.796690 2.927754 3.556815 4.773371 3.988905 2.159853 3.722930 4.696457 5.130440 0.000000 3.218330 4.168180 9.174653 2.224359 2.815639 3.364890 4.331853 2.823729 3.517748 2.726272 2.734351 4.048372 4.547810 1.104857 5.412008 5.423135 5.873049 6.388390 7.127403 7.563120 7.883414 3.847187 2.838712 5.020428 3.874268 4.367969 3.806284 2.380518 3.810439 2.396023 3.788486 5.102725 4.454337 5.297378 1.779189 0.000000 2.480674 4.799063 9.585907 2.177533 3.539046 4.176685 4.575992 2.729139 2.868182 3.926781 3.474283 3.682433 5.623635 1.103288 5.733980 6.471758 6.554408 6.397080 7.777682 7.649857 8.265143 4.321758 3.807577 5.214955 3.707237 3.796791 2.627373 3.956303 5.017645 3.249952 3.374044 4.522014 5.793423 6.217530 1.788769 1.780325 0.000000 7.649223 7.270262 5.180799 5.294321 4.241175 2.881418 3.624468 6.484820 5.749814 4.709692 6.172385 4.855212 2.170162 5.279956 3.191379 1.110276 2.154109 4.393048 2.900382 4.816651 4.200266 4.814537 2.596039 4.260932 6.884671 6.252964 6.634996 4.284024 4.896811 6.508726 4.763674 5.615700 2.420742 3.083966 4.750180 5.154856 6.347681 0.000000 8.437327 7.688453 4.948331 6.055070 4.753845 3.491853 3.947525 7.117595 6.342760 5.286167 6.816774 5.445048 2.190289 6.438526 3.395786 1.106905 2.165223 4.547371 2.694069 4.836063 4.068281 4.944528 3.745494 4.150232 7.256736 6.562243 7.348966 5.140940 5.152025 7.373009 5.662754 6.018770 2.580050 2.467972 6.032377 6.405997 7.522982 1.770974 0.000000 0.990806 2.906229 11.987650 3.346563 4.348596 5.756246 6.281066 2.003785 4.155529 4.117371 2.656452 5.632245 6.899461 3.751159 7.771616 8.222159 8.583884 8.580893 9.965508 9.965731 10.590401 4.532987 5.927288 6.358951 2.411697 4.255509 4.037167 4.692519 4.791813 2.659734 5.930836 6.301386 6.840810 7.092518 4.815293 3.900533 3.364453 8.352248 9.079129 0.000000 3.677773 0.991773 11.360269 3.897279 3.531662 4.977987 5.860812 2.750089 4.945774 2.724772 2.023317 6.065757 5.393150 4.908522 7.283293 6.923106 7.697567 8.419204 9.092031 9.715022 10.009736 3.272713 5.546085 5.585075 2.446955 4.663650 5.558835 3.632074 2.493729 2.862193 6.686483 6.822282 5.056737 5.269255 5.833091 4.735085 5.307993 7.250030 7.445529 3.416887 0.000000 7.342105 8.629168 4.628888 5.192543 5.198653 4.247817 2.777316 6.583425 4.111335 6.705537 7.464166 2.658832 4.976079 5.604031 2.178440 4.757381 3.436784 1.094510 3.893405 2.153642 3.414919 5.229112 4.473379 3.124062 6.613369 4.377924 4.522370 6.973902 7.242583 8.042664 2.815334 2.064292 6.038801 5.058818 4.906434 6.438066 6.147638 5.286349 5.503976 8.259925 8.421320 0.000000 9.889050 9.776300 2.589548 7.391719 6.439628 4.937026 4.765828 8.723985 7.302877 7.279558 8.711467 5.993175 4.207849 7.539664 3.459418 2.719308 2.184241 3.894579 1.095654 3.426271 2.158525 6.699649 4.910178 5.176071 8.924467 7.652047 8.136598 7.064397 7.384004 9.186230 5.950309 6.282556 4.854661 4.533977 6.810917 7.696289 8.523867 2.921806 2.523964 10.675598 9.585903 4.988780 0.000000 9.719632 10.808077 2.754256 7.458171 7.246487 5.997724 4.754017 8.909848 6.533484 8.649196 9.620540 5.015928 6.277759 7.682013 3.466429 5.465287 3.938643 2.180721 3.443002 1.097940 2.189013 7.328469 6.066254 5.103133 8.980032 6.822309 6.945049 8.748470 9.087235 10.154616 4.930312 4.538231 7.320556 6.390695 6.821887 8.378838 8.290547 5.891307 5.912518 10.647348 10.589737 2.477977 4.336718 0.000000 11.504212 12.178184 0.989166 9.093540 8.594492 7.152866 6.251262 10.562881 8.434784 9.808837 11.006420 6.896183 6.984980 9.214066 4.733531 5.756379 4.437314 3.938671 3.241248 2.541753 1.986598 8.743016 7.124563 6.618808 10.687193 8.756749 8.978044 9.741205 10.110136 11.503390 6.743673 6.645451 7.893240 7.150346 8.306050 9.706717 9.959713 6.037017 5.851419 12.409846 11.959827 4.645765 3.560525 2.393112 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8343114 0.1483409 0.1325411</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= 248 248 249 250 250 MxSgAt= 45 MxSgA2= 45.</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 15225 NPrTT= 76758 LenC2= 13456 LenP2D= 43289.</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= 258 RedAO= T EigKep= 4.21D-04 NBF= 258</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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= 246 248 248 249 249 MxSgAt= 45 MxSgA2= 45.</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">-924.309545332106</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.432530029075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.122984696969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.735967885151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.303437856076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.745705259146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009737373995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.752593939835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006888680689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.753695502092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001101562257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.753745553916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050051824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.753750888993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005335078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.754360575068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000609686075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.754361239042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000663974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.754361193579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000045463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.754361525792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000332213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.754361534844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.754361535709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.754361535807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.754361535819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-924.754361536</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.213481948822e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.675686025313e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.069812682044e+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=567074002.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      222976 IEndB=      222976 NGot=  2818572288 MDV=  2260185147</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2260185147 LenY=  2260118142</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=  33411 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">3.75145454e-01 3.05631541e-01 5.81965177e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="45">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005270438 0.027778210 -0.016646656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037950990 -0.016389346 0.006652082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028131208 -0.018449283 -0.008323949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000730361 0.012909638 0.004291979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007783602 -0.002326352 -0.008540040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001440170 -0.000373021 0.012683610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002329023 0.002156372 -0.006301536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010979846 -0.003683496 -0.017298159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002008502 0.000576044 -0.000241818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008000560 -0.001383276 -0.008980306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019191319 -0.005053490 0.003080174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002462500 -0.000359803 -0.000099241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001316524 0.000926265 -0.002762256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001580857 -0.002412425 0.001294171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008512344 0.003944479 0.002143040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000902568 -0.003050305 0.002494156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004463262 -0.001267240 -0.003111473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000282896 0.002642882 -0.000193351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001906064 -0.009590374 -0.001079024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008162399 0.015639708 0.005662051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015943369 -0.001096597 0.001376579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001094677 0.004644012 0.008490170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000538942 0.002349688 -0.007574189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005897359 -0.003440994 0.008200988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005588973 -0.006228746 0.012979425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002652172 -0.002048641 0.008110585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002007226 0.005859715 -0.002316580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002609991 -0.003660429 -0.005786955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003808504 -0.006425748 0.000930742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005914853 0.003078465 -0.000856548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002354986 0.000848905 -0.006688213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005073077 0.004264046 0.003534639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005006437 -0.004755972 -0.002440870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000850548 0.000653253 0.007607447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007229133 -0.000735011 -0.000156955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003995211 -0.004655740 -0.003075367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004141772 0.003459633 0.001580664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000010528 -0.003682758 -0.007025042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005472363 -0.005363444 -0.000173101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016714392 -0.001190152 0.002444068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005911952 -0.001778977 0.014388489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004792868 0.004667898 0.000724523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003030905 -0.004292761 -0.000992148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005888364 0.006301404 0.000934399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011651607 0.010993765 0.001059797</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.037950990</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007993316</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">-924.772330932433</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.772346167174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015234741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.772346114263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000052910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.772346283732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000169468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.772346295822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.772346298441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.772346298543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.772346298570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-924.772346299</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.200992887044e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.630026870379e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.047786039982e+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=567074002.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      222976 IEndB=      222976 NGot=  2818572288 MDV=  2260185147</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2260185147 LenY=  2260118142</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=  33411 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="258">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258</array>
                     <array dataType="xsd:string" dictRef="x:label" size="258">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                     <array dataType="xsd:double" dictRef="g:kineticener" size="258">29.117038 29.118279 29.117683 15.956794 15.959119 15.957787 15.954600 15.957982 15.957534 15.954353 15.953917 15.954293 15.956558 15.956916 15.956364 15.956551 15.953043 15.956844 15.957309 15.956935 15.955701 2.582335 2.441724 2.622187 1.363613 1.467666 1.467428 1.389429 1.491252 1.669782 1.552729 1.535387 1.633622 1.351947 1.457532 1.528603 1.477025 1.584703 1.418744 1.422587 1.243504 1.433892 1.480837 1.263663 1.243023 1.270001 1.183816 1.316267 1.149353 1.199955 1.234781 1.298874 1.213068 1.325789 1.236349 1.242748 1.413548 1.177340 1.382962 1.511105 1.268354 1.339793 1.528665 1.428002 1.704302 1.460873 1.597094 1.535650 1.401796 1.322015 1.530345 1.772302 1.659979 1.494075 2.143196 1.178552 2.228416 1.611467 1.356559 1.629200 1.453244 1.408801 1.587555 1.352963 1.106132 1.182577 1.447929 1.421807 1.298406 1.177130 1.450237 1.179406 1.319835 1.274165 1.242659 1.243793 1.309497 1.500122 1.347295 1.390101 1.323592 1.849963 1.275206 1.520492 1.151999 1.328687 1.339485 1.474190 1.633043 1.500163 1.490351 1.516756 1.591447 1.358474 1.342287 1.503532 1.470229 1.711700 1.574916 1.548321 1.651636 1.455224 1.495599 1.585067 1.474226 1.333576 1.516252 1.599600 1.507204 1.537488 1.592155 1.808941 1.857384 1.656480 1.855216 1.799765 1.410829 2.086656 1.865931 2.024603 1.876192 2.000086 1.992656 2.044871 2.138957 1.786223 2.060517 1.800572 2.381790 2.298123 2.282737 2.268844 2.110921 1.877849 2.030073 2.024820 2.047604 2.194274 1.809942 2.029682 2.068441 1.909192 2.043644 2.010336 2.207242 1.997778 2.060228 2.005060 2.176444 2.040571 2.201754 2.439608 2.599791 2.820155 2.369354 2.125659 2.339290 2.326360 2.462063 2.370519 2.318375 2.238096 2.263437 2.515054 2.415002 2.323552 2.721604 2.338640 2.493554 2.798097 3.222189 2.952745 2.716705 2.960056 2.982558 2.817508 2.794356 3.001050 2.986554 2.843107 2.826851 2.864466 3.025260 2.868073 2.769841 2.922835 2.933625 2.785702 2.741487 2.787526 2.884853 2.933176 2.759382 2.702725 2.718197 2.712679 2.768731 2.724030 2.795332 2.747562 2.994538 2.709915 2.832734 2.872288 2.830666 2.788553 3.063155 2.976866 3.037781 2.939509 3.064361 3.242868 3.397672 3.376050 4.477842 4.928471 5.162522 57.410043 57.419016 57.414838 57.409141 57.408374 57.411533 57.411428 57.403543 57.405080 57.399264 57.374767 57.391117 57.400627 57.394219 57.390216 57.391315 57.396267 57.384830 105.850167 105.845591 105.842378</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.200992887044D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4689.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T01:05:07.000+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="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.429094 -0.417569 -0.415685 0.447994 -0.176083 -0.107715 -0.184162 -0.268109 -0.548186 -0.653393 -0.181502 -0.502165 -0.535109 -0.831109 0.258601 -0.584253 0.302584 -0.368273 -0.551788 -0.493148 0.328722 0.224250 0.259218 0.218940 0.227634 0.198273 0.233962 0.245533 0.239387 0.277908 0.233671 0.194597 0.230477 0.222428 0.224486 0.225658 0.252939 0.230375 0.231487 0.351683 0.326153 0.230599 0.258147 0.218110 0.353526</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="258">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="258">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="258">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="258">1.13232 0.85945 0.94388 0.91452 0.98231 1.17213 1.29039 0.21681 0.44330 0.49141 1.13237 0.85944 0.94763 0.91489 1.13813 1.29022 1.00404 0.41731 0.50473 0.22724 1.13231 0.85944 0.94847 0.89903 1.00166 1.14229 1.30912 0.26160 0.35673 0.52770 1.17436 0.81388 0.71991 0.51585 0.85095 0.86652 0.85850 -0.06437 -0.03822 -0.10349 1.17433 0.81393 0.71501 0.62392 0.87288 0.85088 0.89193 0.04270 0.03730 0.13448 1.17430 0.81397 0.71794 0.60108 0.86408 0.86239 0.89796 0.03860 0.01166 0.13184 1.17432 0.81395 0.71888 0.60303 0.85830 0.86755 0.89414 0.01933 0.08428 0.13255 1.17446 0.81386 0.73613 0.60362 0.83241 0.80888 0.89746 0.08149 0.06396 0.18445 1.17429 0.81411 0.71997 0.66688 0.85910 0.90086 0.89831 0.10293 0.18368 0.20107 1.17428 0.81414 0.71854 0.66271 0.85150 0.89441 0.91971 0.11558 0.17452 0.28892 1.17448 0.81397 0.73819 0.56361 0.81682 0.84895 0.86455 0.11546 0.07605 0.16199 1.17429 0.81414 0.71964 0.64669 0.86568 0.87462 0.91624 0.10954 0.13813 0.22858 1.17427 0.81415 0.71822 0.66957 0.87215 0.88811 0.90498 0.09276 0.15877 0.21439 1.17421 0.81424 0.71965 0.73556 0.93087 0.92708 0.85996 0.24563 0.26591 0.14935 1.17435 0.81378 0.74538 0.47676 0.89693 0.90240 0.79164 -0.05780 -0.16026 0.16452 1.17425 0.81414 0.72098 0.66772 0.87855 0.88657 0.91346 0.13935 0.17499 0.20895 1.17440 0.81381 0.75204 0.44121 0.91403 0.89621 0.76606 -0.14479 -0.10041 0.18544 1.17436 0.81399 0.74989 0.55590 0.91452 0.93221 0.77286 0.00769 0.16769 0.25505 1.17429 0.81400 0.74342 0.57494 0.91953 0.91678 0.80878 0.11830 0.21086 0.25793 1.17431 0.81411 0.74047 0.55337 0.92182 0.89894 0.81865 0.15277 0.09640 0.27607 1.17446 0.81399 0.77420 0.32518 0.75799 0.95673 0.81337 -0.01438 -0.07154 0.18281 0.51601 0.26720 0.51654 0.23459 0.51213 0.28391 0.51443 0.29667 0.51374 0.29280 0.51340 0.25797 0.51423 0.24136 0.51294 0.26226 0.51763 0.21796 0.51420 0.26107 0.51723 0.29037 0.51640 0.26068 0.51395 0.27151 0.51410 0.26425 0.51391 0.26859 0.50741 0.23054 0.51134 0.26469 0.51347 0.25869 0.48545 0.16380 0.49046 0.18730 0.51866 0.25848 0.51244 0.23225 0.51389 0.26813 0.48570 0.16193</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="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.446521 -0.435988 -0.438356 0.406110 -0.157342 -0.113825 -0.166330 -0.196729 -0.521206 -0.614305 -0.174063 -0.487558 -0.507358 -0.822459 0.252284 -0.578953 0.302001 -0.344181 -0.538843 -0.446895 0.287177 0.216795 0.248872 0.203960 0.188906 0.193459 0.228633 0.244412 0.224792 0.264409 0.224721 0.192397 0.222916 0.214539 0.221659 0.217502 0.262058 0.223966 0.227842 0.350758 0.322238 0.222854 0.255307 0.217980 0.352368</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">3.65514649e-01 1.75476075e-01 6.48747258e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.9290 0.4460 1.6490</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9445</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-135.7756 -124.2081 -124.0391</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.0346 -3.9727 1.2880</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.7680 3.7995 3.9685 11.0346 -3.9727 1.2880</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">130.1458 -7.1039 10.7868 57.2126 98.3641 36.1167 -22.6733 -10.1105 6.2021 4.1722</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8150.9434 -1520.1278 -436.8321 315.9914 -13.6837 14.1433 -6.9885 -39.8176 -19.8608 -1659.8711 -1434.5716 -319.9217 1.9144 -16.3968 26.7506</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">-924.7723463</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.705E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.941E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-5.7753386,2.824841,2.9504976,8.2039301,-2.953581,0.9575856</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H24O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3655146 0.1754761 0.6487473</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="-4.76971012"
                        y3="1.58077367"
                        z3="-0.2457738">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000051614 0.000143757 0.000037560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000006220 0.000002966 -0.000097465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000043420 -0.000028923 -0.000014938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000096336 -0.000021985 0.000003094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000054561 -0.000083732 -0.000110365</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000009212 -0.000048843 0.000048127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000010987 0.000025251 -0.000000972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000099880 -0.000037699 -0.000050972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000016924 0.000090187 0.000014226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000040432 0.000020735 0.000130861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000018698 -0.000084643 0.000074605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000031704 0.000051823 0.000034118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000009523 -0.000008910 -0.000022376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000038453 0.000017096 -0.000018500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000043967 -0.000034486 0.000012908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000005307 0.000010210 -0.000004569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000010830 0.000052954 -0.000009693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000095656 -0.000028489 -0.000017706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004240 -0.000007287 -0.000020825</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000014233 0.000038457 0.000001023</array>
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                  <bond atomRefs2="a3 a45" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.19079999999985</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,16,20,13,18,12,9,19,10,17,21,15,7,6,5,11,8,4,3,2,1/CRV:3.3,5.3,8.3,10.3,11.3,12.3/rA:45OOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s2s8s10;s7s9;s6;s4;s7;s13;s15s16;s15;s17;s18;s3s19s20;s5;s6;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s1;s2;s18;s19;s20;s3;/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-KIMIK2159</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000005756</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">129</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H24O3)]</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"
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                      id="zmat"
                      spinMultiplicity="1">
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                        x3="2.28475"
                        y3="-3.03335"
                        z3="0.1189"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.69106"
                        y3="1.3026"
                        z3="-0.01032"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.87734"
                        y3="-1.61255"
                        z3="1.57552"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.4581"
                        y3="2.43478"
                        z3="0.72166"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.46191"
                        y3="-1.95091"
                        z3="-0.55836"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.90602"
                        y3="2.25997"
                        z3="0.37887"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.70689"
                        y3="0.78682"
                        z3="-0.1812"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a40" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a41" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a45" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
               </bondArray>
               <formula concise="C 18 H 24 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.19079999999985</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/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,16,20,13,18,12,9,19,10,17,21,15,7,6,5,11,8,4,3,2,1/CRV:3.3,5.3,8.3,10.3,11.3,12.3/rA:45OOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s2s8s10;s7s9;s6;s4;s7;s13;s15s16;s15;s17;s18;s3s19s20;s5;s6;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s1;s2;s18;s19;s20;s3;/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-11029.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=000005756-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000005756</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000142 0.000041 0.034447 0.008297</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">-2.339096e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1737.3692321652</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">258</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">600</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">258</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">78</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">78</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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="-4.76971"
                                 y3="1.580774"
                                 z3="-0.245774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.227615"
                                 y3="-1.487978"
                                 z3="0.656062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.214851"
                                 y3="-0.059383"
                                 z3="-0.323609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.386618"
                                 y3="0.806429"
                                 z3="-0.194684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.769926"
                                 y3="-0.556363"
                                 z3="0.271263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.291768"
                                 y3="-0.689457"
                                 z3="-0.127649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.507839"
                                 y3="0.464225"
                                 z3="0.557693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.843918"
                                 y3="0.582386"
                                 z3="0.28042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.618924"
                                 y3="1.95089"
                                 z3="0.505334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.800929"
                                 y3="-1.624524"
                                 z3="-0.18878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.173803"
                                 y3="-0.871992"
                                 z3="-0.171026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.092099"
                                 y3="1.864254"
                                 z3="0.231383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.336549"
                                 y3="-2.043208"
                                 z3="0.265569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.372647"
                                 y3="1.007534"
                                 z3="-1.734353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.016279"
                                 y3="0.348015"
                                 z3="0.279152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.761842"
                                 y3="-2.15696"
                                 z3="-0.309762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.604544"
                                 y3="-0.901938"
                                 z3="-0.088505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.8766"
                                 y3="1.464041"
                                 z3="0.437973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.001938"
                                 y3="-0.996187"
                                 z3="-0.280157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.271119"
                                 y3="1.374107"
                                 z3="0.246146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.833569"
                                 y3="0.128824"
                                 z3="-0.115835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.791612"
                                 y3="-0.5386"
                                 z3="1.386929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.205634"
                                 y3="-0.582646"
                                 z3="-1.23046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.365504"
                                 y3="0.310847"
                                 z3="1.654251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.861406"
                                 y3="0.606469"
                                 z3="1.398253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.795768"
                                 y3="1.88787"
                                 z3="1.600135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.00316"
                                 y3="2.934737"
                                 z3="0.174834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.572636"
                                 y3="-1.993816"
                                 z3="-1.205655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.828339"
                                 y3="-2.509585"
                                 z3="0.472974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.636942"
                                 y3="-0.84558"
                                 z3="-1.171499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.126977"
                                 y3="2.116486"
                                 z3="-0.824512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.407541"
                                 y3="2.639159"
                                 z3="0.843035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.2810"
                                 y3="-2.882929"
                                 z3="-0.106854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.363124"
                                 y3="-2.123678"
                                 z3="1.372198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.359623"
                                 y3="1.224409"
                                 z3="-2.112607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.746801"
                                 y3="0.123032"
                                 z3="-2.280591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.028402"
                                 y3="1.856906"
                                 z3="-1.990864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.692429"
                                 y3="-2.34544"
                                 z3="-1.401718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.284749"
                                 y3="-3.033346"
                                 z3="0.118904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.691055"
                                 y3="1.302601"
                                 z3="-0.010316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.87734"
                                 y3="-1.61255"
                                 z3="1.57552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.458101"
                                 y3="2.434778"
                                 z3="0.721663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.461912"
                                 y3="-1.950906"
                                 z3="-0.558356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.90602"
                                 y3="2.259972"
                                 z3="0.378873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.706891"
                                 y3="0.786824"
                                 z3="-0.181199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a40" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a41" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a45" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 24 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.19079999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,16,20,13,18,12,9,19,10,17,21,15,7,6,5,11,8,4,3,2,1/CRV:3.3,5.3,8.3,10.3,11.3,12.3/rA:45OOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s2s8s10;s7s9;s6;s4;s7;s13;s15s16;s15;s17;s18;s3s19s20;s5;s6;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s1;s2;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 3.231134 0.000000 11.106609 11.572842 0.000000 2.506262 3.749578 8.645896 0.000000 3.719326 3.601609 8.022314 1.566722 0.000000 5.021939 5.061069 6.539991 2.574988 1.536814 0.000000 5.453876 6.059390 5.798348 3.010159 2.512341 1.562065 0.000000 1.459709 2.518359 10.097304 1.549078 2.366068 3.794980 4.362182 0.000000 3.260154 4.987102 8.129968 1.545694 2.522679 3.022159 2.595387 2.621829 0.000000 3.762085 2.573171 9.151619 2.466013 1.554212 2.678428 3.983471 2.485644 3.829166 0.000000 2.525223 1.474460 10.421504 2.451874 2.464521 3.886566 4.922832 1.558154 3.866980 1.565696 0.000000 4.710423 6.147466 6.617100 2.562293 2.945519 2.586544 1.557718 3.965064 1.553625 4.436876 4.930444 0.000000 6.282404 5.605416 6.231944 3.968363 2.578367 1.543387 2.530197 4.936625 4.453558 3.197733 4.680346 3.931052 0.000000 2.879302 4.482467 8.767761 1.552810 2.613722 3.129111 3.721002 2.530751 2.544448 3.082199 3.036572 3.130333 4.543837 0.000000 6.917000 7.482442 4.261138 4.451984 3.892725 2.562990 1.538337 5.864882 3.979330 5.226410 6.325203 2.597406 2.922264 4.873586 0.000000 7.525684 7.087515 4.922328 5.099474 3.920827 2.530621 3.032427 6.267127 5.382229 4.595324 6.074724 4.460952 1.541235 5.397915 2.585819 0.000000 7.782558 7.889267 3.714766 5.276504 4.402822 2.904359 2.584598 6.627366 5.131175 5.454477 6.778915 3.876342 2.563526 5.579187 1.429549 1.527803 0.000000 7.677708 8.627878 3.747632 5.341739 5.069520 3.872472 2.573906 6.779934 4.522311 6.493565 7.452256 3.002669 4.333864 5.699298 1.418059 3.861792 2.439067 0.000000 9.142413 9.289941 2.403430 6.638552 5.814802 4.307349 3.878598 8.022693 6.395025 6.832434 8.177412 5.020452 3.850863 6.838488 2.462224 2.523153 1.413621 2.799075 0.000000 9.056560 9.929024 2.481453 6.696421 6.342048 5.021748 3.884227 8.153639 5.923889 7.693816 8.748468 4.390687 5.211455 6.942361 2.477551 4.367372 2.840747 1.410521 2.442897 0.000000 9.713290 10.219457 1.409444 7.252342 6.650223 5.190260 4.390680 8.698363 6.733531 7.833589 9.062970 5.233974 5.008631 7.437828 2.853276 3.833787 2.455966 2.432948 1.408638 1.413545 0.000000 4.003315 3.638901 8.201161 2.159777 1.116018 2.136875 2.642114 2.587070 2.646619 2.163518 2.865869 3.161857 2.837316 3.531364 4.063655 4.257333 4.651355 5.167523 6.045972 6.458834 6.826183 0.000000 5.145948 5.440486 6.505291 2.785508 2.168611 1.111314 2.191455 4.108183 3.380706 2.984320 4.117340 2.852577 2.159932 2.734689 2.842878 2.682743 3.050100 4.058665 4.333331 5.103975 5.209812 3.060717 0.000000 5.620786 5.959457 6.185779 3.352363 2.687893 2.146575 1.116344 4.436257 2.819168 4.143516 5.033493 2.155696 2.733286 4.411970 2.148799 3.449229 3.085668 3.019071 4.321334 4.285687 4.809360 2.333703 3.073449 0.000000 2.115919 2.608464 10.243980 2.180007 2.645104 4.092691 4.451637 1.118229 2.762879 2.936088 2.178549 4.141411 5.091816 3.491486 5.988854 6.494211 6.803988 6.859905 8.198643 8.249520 8.838733 2.365451 4.657123 4.244961 0.000000 3.513690 4.905629 8.465377 2.177153 2.782237 3.448169 2.901733 2.764210 1.110781 4.067859 4.050790 2.185527 4.667035 3.496654 4.318316 5.715325 5.476977 4.833350 6.742898 6.237336 7.070142 2.435822 4.079736 2.676009 2.439181 0.000000 3.108686 5.494461 8.760645 2.193919 3.500211 4.019346 3.543321 2.988828 1.106717 4.642791 4.395736 2.191184 5.501128 2.737814 4.780994 6.351020 6.001696 5.103356 7.191688 6.465851 7.395843 3.684833 4.192605 3.831976 3.220352 1.780569 0.000000 4.304207 3.281886 9.041016 2.982958 2.211764 2.840037 4.317486 3.234408 4.404288 1.105680 2.211941 4.806542 3.260414 3.054115 5.361620 4.429101 5.407718 6.659764 6.713928 7.764510 7.781078 3.073946 2.755851 4.703531 3.899070 4.852161 5.149824 0.000000 4.584382 2.614140 9.403048 3.411280 2.230695 3.179278 4.469990 3.260178 4.621641 1.105442 2.215112 5.164866 3.205782 4.177329 5.627945 4.669773 5.693506 6.952500 7.036353 8.095481 8.124822 2.407260 3.673331 4.421638 3.410742 4.655567 5.514567 1.774598 0.000000 2.600344 2.025228 10.913223 2.957577 3.222575 4.471525 5.583410 2.185416 4.443022 2.223383 1.102788 5.474201 5.313670 2.979575 6.913350 6.588380 7.322238 8.023594 8.686047 9.289256 9.578855 3.838710 4.439493 5.860602 3.051807 4.819333 4.800023 2.362408 2.957068 0.000000 4.959785 6.622380 6.484406 2.903634 3.455877 2.921349 2.187582 4.397993 2.200928 4.792906 5.277760 1.107488 4.305259 2.881962 2.813366 4.604356 3.973780 3.095154 5.000038 4.344116 5.158007 3.952333 2.749680 3.075954 4.809162 3.102922 2.491126 4.932318 5.640735 5.620423 0.000000 5.395332 6.987360 6.509073 3.499012 3.908919 3.537081 2.195864 4.756233 2.166637 5.434879 5.860479 1.106452 4.718376 4.127296 2.855756 5.115255 4.270124 2.764277 5.234213 4.108998 5.177928 3.902595 3.880128 2.465943 4.760673 2.447898 2.518995 5.877333 6.092408 6.453570 1.769920 0.000000 6.331861 5.195857 7.086288 4.248847 2.787971 2.193597 3.502475 4.985256 5.052783 2.817860 4.381997 4.762965 1.106886 4.707382 3.983151 2.177477 3.500147 5.400317 4.683309 6.242496 5.935449 3.163734 2.561147 3.704006 5.221164 5.288559 6.073749 2.692486 2.639038 4.925291 5.067112 5.645337 0.000000 6.533512 5.672154 6.432712 4.312972 2.866782 2.176101 2.716911 5.119957 4.613250 3.563290 4.952975 4.172803 1.109869 5.190336 3.168113 2.187809 2.941133 4.479070 4.152407 5.364226 5.222345 2.674991 3.077677 2.450810 5.030013 4.561281 5.711440 3.909076 3.338108 5.753659 4.781244 4.792348 1.782962 0.000000 3.903941 5.475759 7.888047 2.215368 3.003720 2.956900 3.346012 3.508631 2.729217 3.727585 4.010517 2.740494 4.382926 1.102873 4.229101 4.942413 4.932845 4.950603 6.085660 6.106667 6.598714 3.942279 2.318474 4.242626 4.355101 3.796690 2.927755 3.556815 4.773371 3.988904 2.159854 3.722930 4.696456 5.130440 0.000000 3.218331 4.168180 9.174653 2.224359 2.815639 3.364890 4.331853 2.823730 3.517748 2.726271 2.734350 4.048371 4.547810 1.104858 5.412008 5.423135 5.873048 6.388391 7.127402 7.563120 7.883414 3.847187 2.838712 5.020428 3.874268 4.367969 3.806284 2.380518 3.810438 2.396023 3.788486 5.102726 4.454336 5.297377 1.779189 0.000000 2.480674 4.799063 9.585908 2.177533 3.539046 4.176685 4.575992 2.729139 2.868182 3.926781 3.474282 3.682433 5.623635 1.103288 5.733980 6.471759 6.554408 6.397081 7.777682 7.649857 8.265143 4.321757 3.807578 5.214955 3.707236 3.796791 2.627373 3.956303 5.017646 3.249952 3.374044 4.522014 5.793423 6.217530 1.788770 1.780326 0.000000 7.649222 7.270262 5.180799 5.294321 4.241175 2.881418 3.624467 6.484820 5.749814 4.709693 6.172384 4.855212 2.170161 5.279955 3.191379 1.110275 2.154108 4.393048 2.900382 4.816651 4.200266 4.814537 2.596038 4.260931 6.884670 6.252964 6.634995 4.284024 4.896811 6.508726 4.763674 5.615699 2.420741 3.083965 4.750180 5.154855 6.347681 0.000000 8.437327 7.688453 4.948331 6.055071 4.753846 3.491854 3.947524 7.117595 6.342760 5.286168 6.816774 5.445048 2.190289 6.438525 3.395785 1.106905 2.165222 4.547371 2.694068 4.836062 4.068280 4.944529 3.745493 4.150231 7.256735 6.562243 7.348966 5.140940 5.152025 7.373009 5.662754 6.018770 2.580050 2.467972 6.032377 6.405997 7.522982 1.770974 0.000000 0.990806 2.906229 11.987650 3.346563 4.348596 5.756245 6.281066 2.003784 4.155529 4.117370 2.656452 5.632245 6.899461 3.751160 7.771617 8.222159 8.583884 8.580894 9.965508 9.965731 10.590401 4.532987 5.927289 6.358952 2.411697 4.255509 4.037167 4.692519 4.791813 2.659733 5.930836 6.301386 6.840810 7.092518 4.815293 3.900534 3.364453 8.352248 9.079129 0.000000 3.677773 0.991773 11.360269 3.897278 3.531662 4.977987 5.860812 2.750089 4.945774 2.724772 2.023317 6.065756 5.393151 4.908522 7.283294 6.923107 7.697567 8.419205 9.092030 9.715022 10.009736 3.272713 5.546085 5.585075 2.446955 4.663650 5.558835 3.632074 2.493729 2.862193 6.686483 6.822282 5.056737 5.269256 5.833091 4.735085 5.307993 7.250030 7.445530 3.416886 0.000000 7.342105 8.629168 4.628888 5.192544 5.198653 4.247818 2.777317 6.583426 4.111335 6.705538 7.464166 2.658833 4.976079 5.604031 2.178440 4.757381 3.436785 1.094510 3.893404 2.153642 3.414919 5.229112 4.473379 3.124062 6.613370 4.377924 4.522370 6.973902 7.242584 8.042664 2.815334 2.064291 6.038801 5.058819 4.906434 6.438067 6.147638 5.286349 5.503976 8.259925 8.421320 0.000000 9.889050 9.776300 2.589548 7.391719 6.439629 4.937027 4.765828 8.723986 7.302877 7.279558 8.711467 5.993175 4.207849 7.539664 3.459419 2.719308 2.184241 3.894579 1.095655 3.426272 2.158525 6.699650 4.910178 5.176071 8.924467 7.652048 8.136598 7.064397 7.384005 9.186231 5.950309 6.282557 4.854661 4.533978 6.810917 7.696288 8.523867 2.921806 2.523964 10.675598 9.585903 4.988781 0.000000 9.719632 10.808077 2.754256 7.458172 7.246487 5.997724 4.754017 8.909849 6.533484 8.649197 9.620539 5.015929 6.277759 7.682013 3.466429 5.465287 3.938643 2.180721 3.443001 1.097940 2.189013 7.328469 6.066254 5.103133 8.980032 6.822309 6.945049 8.748471 9.087235 10.154616 4.930312 4.538231 7.320556 6.390695 6.821887 8.378838 8.290547 5.891306 5.912517 10.647348 10.589737 2.477977 4.336718 0.000000 11.504212 12.178184 0.989166 9.093540 8.594492 7.152867 6.251262 10.562881 8.434783 9.808838 11.006420 6.896183 6.984980 9.214066 4.733531 5.756379 4.437315 3.938671 3.241248 2.541753 1.986598 8.743016 7.124563 6.618808 10.687193 8.756750 8.978044 9.741206 10.110137 11.503390 6.743673 6.645450 7.893240 7.150346 8.306050 9.706717 9.959713 6.037017 5.851419 12.409847 11.959827 4.645765 3.560526 2.393111 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H24O3</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="-4.630303"
                                 y3="-1.581129"
                                 z3="0.271343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.098858"
                                 y3="1.47514"
                                 z3="-0.66669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.350359"
                                 y3="0.086626"
                                 z3="0.291499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.249324"
                                 y3="-0.801668"
                                 z3="0.202585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.63759"
                                 y3="0.556771"
                                 z3="-0.282227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.158427"
                                 y3="0.698378"
                                 z3="0.109972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.641716"
                                 y3="-0.461719"
                                 z3="-0.563818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.708772"
                                 y3="-0.587055"
                                 z3="-0.270273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.481166"
                                 y3="-1.952803"
                                 z3="-0.485884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.669677"
                                 y3="1.62801"
                                 z3="0.168126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.040734"
                                 y3="0.871973"
                                 z3="0.164331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.046357"
                                 y3="-1.859074"
                                 z3="-0.218229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.4652"
                                 y3="2.048702"
                                 z3="-0.302045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.229652"
                                 y3="-0.983729"
                                 z3="1.74456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.150796"
                                 y3="-0.338406"
                                 z3="-0.291875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.892143"
                                 y3="2.173016"
                                 z3="0.266977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.7372"
                                 y3="0.917417"
                                 z3="0.058336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.013339"
                                 y3="-1.454207"
                                 z3="-0.439858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.134996"
                                 y3="1.017428"
                                 z3="0.244046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.408272"
                                 y3="-1.358515"
                                 z3="-0.25391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.968853"
                                 y3="-0.107495"
                                 z3="0.090771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.663002"
                                 y3="0.525193"
                                 z3="-1.397509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.068302"
                                 y3="0.60539"
                                 z3="1.213716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.495297"
                                 y3="-0.322228"
                                 z3="-1.661692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.729978"
                                 y3="-0.624969"
                                 z3="-1.387658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.661864"
                                 y3="-1.903725"
                                 z3="-1.580769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.861843"
                                 y3="-2.933432"
                                 z3="-0.141972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.438865"
                                 y3="2.010374"
                                 z3="1.179586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.701517"
                                 y3="2.504771"
                                 z3="-0.504392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.500423"
                                 y3="0.856777"
                                 z3="1.166627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.269624"
                                 y3="-2.097726"
                                 z3="0.839942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.545846"
                                 y3="-2.640246"
                                 z3="-0.821982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.153166"
                                 y3="2.891446"
                                 z3="0.062101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.487836"
                                 y3="2.115578"
                                 z3="-1.409666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.214821"
                                 y3="-1.193452"
                                 z3="2.122003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.604149"
                                 y3="-0.09347"
                                 z3="2.281125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.882429"
                                 y3="-1.831467"
                                 z3="2.013757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.825953"
                                 y3="2.374782"
                                 z3="1.356756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.411424"
                                 y3="3.045318"
                                 z3="-0.174241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.553126"
                                 y3="-1.308127"
                                 z3="0.035616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.752002"
                                 y3="1.589213"
                                 z3="-1.588803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.596292"
                                 y3="-2.429387"
                                 z3="-0.710131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.59354"
                                 y3="1.976624"
                                 z3="0.508885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.044914"
                                 y3="-2.244401"
                                 z3="-0.37787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.844011"
                                 y3="-0.760071"
                                 z3="0.157855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a40" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a41" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a45" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 24 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.19079999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,16,20,13,18,12,9,19,10,17,21,15,7,6,5,11,8,4,3,2,1/CRV:3.3,5.3,8.3,10.3,11.3,12.3/rA:45OOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s2s8s10;s7s9;s6;s4;s7;s13;s15s16;s15;s17;s18;s3s19s20;s5;s6;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s1;s2;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8343115 0.1483409 0.1325411</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= 15225 NPrTT= 76758 LenC2= 13456 LenP2D= 43289.</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= 258 RedAO= T EigKep= 4.21D-04 NBF= 258</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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= 246 248 248 249 249 MxSgAt= 45 MxSgA2= 45.</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">-924.356576506757</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.462813322748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.106236815991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.750184354345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.287371031597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.762164964516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011980610171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.770641449786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008476485270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.771759047091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001117597305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.771825082920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066035828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.771831614322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006531402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.772318498788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000486884466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.772318978118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000479330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.772319002575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.772319312552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000309978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.772319323749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.772319324553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.772319324701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.772319324674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000027</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">-924.772319325</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.200994034029e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.630027080728e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.047786125835e+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=567074434.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      223408 IEndB=      223408 NGot=  2818572288 MDV=  2260184715</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2260184715 LenY=  2260117710</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=  33411 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=    45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     46 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=111111111111111111111111111111111111111111111</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= 2818571576 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=566864170.</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= 33411 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 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 3.29D+02 1.04D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 135 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 9.36D+01 2.91D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 2.92D-01 5.43D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 1.14D-04 6.69D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">70 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 1.19D-08 7.24D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 1.53D-12 1.64D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 1.32D-15 2.58D-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 616 with 138 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 195.66 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">263.799 -5.800 189.403 5.408 6.074 133.769</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">397.768 -6.895 350.562 16.565 19.710 247.681</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">PT4180.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T01:11:07.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-18.78824 -18.76369 -18.75677 -9.96159 -9.94866 -9.94574 -9.91013 -9.90860 -9.90452 -9.90361 -9.90329 -9.90095 -9.90092 -9.89884 -9.89762 -9.89727 -9.89386 -9.89257 -9.89146 -9.88912 -9.87514 -0.96477 -0.93640 -0.92042 -0.79087 -0.77449 -0.73441 -0.71405 -0.68817 -0.67183 -0.65696 -0.63681 -0.61908 -0.60797 -0.56901 -0.55816 -0.55005 -0.53184 -0.51279 -0.50392 -0.47913 -0.46915 -0.46459 -0.44247 -0.43362 -0.42099 -0.40996 -0.40815 -0.39890 -0.39005 -0.38144 -0.37876 -0.36924 -0.36470 -0.36060 -0.35259 -0.34423 -0.33802 -0.33628 -0.33080 -0.32155 -0.31567 -0.31353 -0.30880 -0.30418 -0.29166 -0.28872 -0.28446 -0.28061 -0.27252 -0.26789 -0.26342 -0.25951 -0.24312 -0.23044 -0.21488 -0.20653 -0.18744</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="180">-0.03556 -0.01946 0.03492 0.03534 0.04922 0.06329 0.07903 0.08645 0.08855 0.09158 0.09768 0.10454 0.10988 0.11362 0.12122 0.12786 0.13380 0.13627 0.13756 0.14144 0.14553 0.14969 0.15475 0.16197 0.16971 0.17019 0.17300 0.17880 0.18657 0.19109 0.19455 0.19704 0.20320 0.20890 0.21501 0.21902 0.22492 0.22899 0.23525 0.24123 0.24593 0.24952 0.26310 0.26503 0.27064 0.27760 0.28914 0.29127 0.29411 0.30402 0.31410 0.31564 0.32099 0.32590 0.33534 0.34097 0.34430 0.35059 0.35957 0.36587 0.37357 0.38175 0.38255 0.38904 0.39850 0.40044 0.40164 0.41170 0.41923 0.42013 0.42587 0.43588 0.43946 0.44406 0.44511 0.45658 0.46302 0.46699 0.47094 0.49180 0.50036 0.51182 0.51429 0.52831 0.53179 0.54523 0.54772 0.55594 0.56471 0.57452 0.58489 0.59603 0.60227 0.62524 0.63036 0.63807 0.65970 0.66811 0.68551 0.70551 0.71093 0.71313 0.73628 0.75280 0.76549 0.77511 0.80168 0.80704 0.82992 0.84630 0.86061 0.86955 0.87614 0.89345 0.91212 0.92003 0.93054 0.93853 0.95429 0.96886 0.97567 0.99365 1.00002 1.00740 1.02145 1.03794 1.04305 1.04921 1.06989 1.07167 1.08362 1.09904 1.10650 1.11102 1.12236 1.12481 1.13559 1.16487 1.17773 1.19583 1.21736 1.23958 1.24144 1.26032 1.26742 1.28616 1.31516 1.34600 1.35000 1.37491 1.44004 1.45387 1.49403 1.54563 1.61949 1.64961 1.71878 1.73502 1.81805 22.33175 22.47712 22.54244 22.57797 22.58809 22.60970 22.62230 22.63660 22.65138 22.67742 22.69809 22.70502 22.70950 22.72623 22.73928 22.75670 22.76726 22.80917 41.50546 41.52327 41.57830</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="45">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="45">-0.446523 -0.435991 -0.438356 0.406123 -0.157338 -0.113759 -0.166282 -0.196704 -0.521219 -0.614303 -0.174068 -0.487586 -0.507365 -0.822464 0.252322 -0.578960 0.301978 -0.344203 -0.538843 -0.446903 0.287179 0.216793 0.248844 0.203936 0.188897 0.193471 0.228642 0.244408 0.224784 0.264407 0.224718 0.192397 0.222913 0.214534 0.221654 0.217494 0.262051 0.223968 0.227845 0.350758 0.322238 0.222858 0.255306 0.217982 0.352368</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O O C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.095765 -0.113753 -0.085988 0.406123 0.059455 0.135085 0.037654 -0.007807 -0.099106 -0.145112 0.090339 -0.070470 -0.069918 -0.121265 0.252322 -0.127147 0.301978 -0.121345 -0.283537 -0.228921 0.287179</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">3.63744098e-01 -1.82565212e-01 -6.47765373e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.63799414e+02 -5.80015796e+00 1.89402584e+02 5.40828755e+00 6.07377599e+00 1.33768514e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-20.7363 -4.1802 -0.0005 -0.0004 0.0005 10.7359 29.3341 54.0625 71.6260</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="129">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="129">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="129">28.6596 53.8308 71.6020 97.7574 109.3541 151.1315 174.0210 195.5897 210.9781 219.7553 225.5449 243.9623 271.4993 275.6873 302.0290 320.7855 335.9869 343.1216 351.7164 359.9301 377.6536 391.1000 422.9990 437.7994 442.1745 457.3957 480.8980 487.6277 510.2613 520.8001 553.2750 565.0853 615.9061 625.4557 645.1301 707.9164 722.4885 750.2711 775.5276 806.2636 825.2260 833.7547 846.7658 862.4100 887.7730 905.6593 921.6701 927.3798 936.7713 957.0001 974.7489 992.2109 1008.3977 1016.6628 1022.8629 1036.9003 1047.8226 1067.2213 1075.0233 1093.4865 1102.8566 1119.9842 1129.6057 1138.1811 1143.8144 1152.5102 1168.5357 1176.9260 1179.4127 1184.0227 1198.3875 1213.6817 1227.4161 1238.5216 1244.1106 1254.3703 1257.4076 1267.0237 1277.7978 1283.2821 1286.9761 1304.3759 1316.4574 1324.1174 1329.7766 1334.7827 1337.9929 1343.6341 1354.0955 1369.7920 1380.2930 1383.3967 1388.3164 1396.0644 1441.8500 1458.0723 1460.2506 1466.4319 1469.7023 1470.7224 1482.2818 1492.7270 1494.7388 1586.5185 1631.1537 2884.6865 2896.1554 2907.4670 2958.8595 2959.6654 2960.5416 2971.4543 2985.5740 2993.2155 2997.0352 3020.2958 3031.7361 3032.8031 3042.6064 3049.2525 3067.4224 3080.6901 3094.2211 3111.3576 3141.1808 3151.1347 3542.7119 3561.1157 3582.5044</array>
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</module>
