<?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-KIMIK2125</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000078367</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-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="6.7672"
                        y3="-1.0490"
                        z3="0.1738"/>
                  <atom elementType="C" id="a2" x3="2.8109" y3="0.4786" z3="0.2583"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.0614"
                        y3="-0.8744"
                        z3="-0.4223"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.9600"
                        y3="1.4561"
                        z3="-0.0251"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.4765"
                        y3="1.0700"
                        z3="-0.1922"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.4146"
                        y3="-1.4591"
                        z3="-0.0291"/>
                  <atom elementType="C" id="a7" x3="5.3109" y3="0.8648" z3="0.3667"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.5540"
                        y3="-0.4828"
                        z3="-0.3097"/>
                  <atom elementType="C" id="a9" x3="0.3064" y3="0.1654" z3="0.1964"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.0557"
                        y3="0.7101"
                        z3="-0.2460"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.2310"
                        y3="-0.1589"
                        z3="0.2092"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.5962"
                        y3="0.4167"
                        z3="-0.1815"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.7718"
                        y3="-0.4629"
                        z3="0.2500"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-6.1079"
                        y3="0.1505"
                        z3="-0.1750"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-7.2857"
                        y3="-0.7068"
                        z3="0.2879"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-8.6136"
                        y3="-0.1182"
                        z3="-0.1614"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.7703"
                        y3="0.3146"
                        z3="1.3441"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.3032"
                        y3="-1.6110"
                        z3="-0.1410"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.0165"
                        y3="-0.7626"
                        z3="-1.5129"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.9756"
                        y3="1.7151"
                        z3="-1.0916"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.8015"
                        y3="2.3905"
                        z3="0.5264"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.4768"
                        y3="1.2259"
                        z3="-1.2782"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.3354"
                        y3="2.0550"
                        z3="0.2698"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.5903"
                        y3="-2.3972"
                        z3="-0.5696"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.4104"
                        y3="-1.7277"
                        z3="1.0355"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.3656"
                        y3="0.7472"
                        z3="1.4568"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.1152"
                        y3="1.5624"
                        z3="0.1038"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.6578"
                        y3="-0.3440"
                        z3="-1.3925"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.3029"
                        y3="0.0241"
                        z3="1.2842"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.4095"
                        y3="-0.8251"
                        z3="-0.2563"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.1832"
                        y3="1.7222"
                        z3="0.1577"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.0725"
                        y3="0.8005"
                        z3="-1.3390"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.1246"
                        y3="-1.1618"
                        z3="-0.2224"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.1925"
                        y3="-0.2772"
                        z3="1.2991"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.6276"
                        y3="0.5525"
                        z3="-1.2697"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.7056"
                        y3="1.4128"
                        z3="0.2651"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.4814"
                        y3="-0.4169"
                        z3="-0.0160"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.7522"
                        y3="-0.5886"
                        z3="1.3392"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.6661"
                        y3="-1.4604"
                        z3="-0.1933"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.1328"
                        y3="0.2530"
                        z3="-1.2668"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.2016"
                        y3="1.1588"
                        z3="0.2464"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.2791"
                        y3="-0.7897"
                        z3="1.3809"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-7.1888"
                        y3="-1.7216"
                        z3="-0.1152"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-9.4418"
                        y3="-0.7464"
                        z3="0.1811"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-8.6651"
                        y3="-0.0538"
                        z3="-1.2530"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-8.7564"
                        y3="0.8862"
                        z3="0.2496"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
               </bondArray>
               <formula concise="C 15 H 30 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.15989999999994</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/C15H30O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h14-16H,2-13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,13,12,11,10,9,5,3,4,6,7,2,8,1/E:(10,11)(12,13)/rA:46OCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s1s6s7;s5;s9;s10;s11;s12;s13;s14;s15;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s13;s13;s14;s14;s15;s15;s16;s16;s16;/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-7388.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=000078367.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000078367</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">16 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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">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 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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">8 37 3 4 5 17 6 18 19 7 20 21 9 22 23 8 24 25 8 26 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 38 39 15 40 41 16 42 43 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.4234 0.9724 1.5351 1.535 1.5275 1.0989 1.5257 1.0939 1.0972 1.5258 1.0976 1.0965 1.5292 1.0971 1.0971 1.5265 1.0968 1.098 1.5273 1.0978 1.0967 1.0966 1.5322 1.0969 1.0939 1.5309 1.0971 1.0969 1.5322 1.097 1.097 1.5303 1.0971 1.0971 1.5304 1.0966 1.0967 1.5285 1.0969 1.0968 1.5204 1.0962 1.0962 1.0945 1.0947 1.0946</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="91">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">8 3 3 3 4 4 5 2 2 2 6 6 18 2 2 2 7 7 20 2 2 2 9 9 22 3 3 3 8 8 24 4 4 4 8 8 26 1 1 1 6 6 7 5 5 5 10 10 29 9 9 9 11 11 31 10 10 10 12 12 33 11 11 11 13 13 35 12 12 12 14 14 38 13 13 13 15 15 40 14 14 14 16 16 42 15 15 15 44 44 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">37 4 5 17 5 17 17 6 18 19 18 19 19 7 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 8 26 27 26 27 27 6 7 28 7 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 44 45 46 45 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">107.5242 110.9313 110.6726 108.2143 110.6681 107.7658 108.4768 111.6078 111.4926 110.1325 106.8838 109.3606 107.2086 111.6288 109.8949 109.9734 109.1697 109.2119 106.8383 111.3744 110.2859 109.6192 109.6217 109.0075 106.816 111.6885 110.0512 109.8923 109.686 109.7278 105.616 111.6626 109.9143 109.954 109.7137 109.7772 105.6434 108.6227 109.6453 107.7623 111.3527 109.4583 109.919 113.3624 109.3078 110.9987 109.225 106.6296 107.1006 113.2552 108.9672 109.3069 108.9675 109.3487 106.7903 113.2638 109.117 109.25 109.2405 108.9731 106.7923 113.3681 108.9609 109.0338 109.1984 109.2978 106.7702 111.2227 109.4033 109.5592 109.7175 109.6614 107.1881 111.3348 109.4933 109.6549 109.6548 109.4763 107.1321 111.491 109.8611 109.8606 109.2201 109.0817 107.2244 110.2563 111.0103 110.9906 108.0722 108.087 108.3184</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="138">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="138">37 37 37 4 4 4 5 5 5 17 17 17 3 3 3 5 5 5 17 17 17 3 3 3 4 4 4 17 17 17 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 12 12 12 38 38 38 39 39 39 13 13 13 40 40 40 41 41 41 14 14 14 42 42 42 43 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="138">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="138">8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="138">6 7 28 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 9 22 23 9 22 23 9 22 23 8 24 25 8 24 25 8 24 25 8 26 27 8 26 27 8 26 27 10 29 30 10 29 30 10 29 30 1 7 28 1 7 28 1 7 28 1 6 28 1 6 28 1 6 28 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 14 38 39 14 38 39 14 38 39 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 44 45 46 44 45 46 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="138">179.7746 -58.3371 61.2805 54.5299 173.9817 -67.1366 177.7748 -62.7734 56.1083 -63.4901 55.9617 174.8434 -54.5264 66.749 -175.909 -177.7739 -56.4985 60.8435 63.7657 -174.9589 -57.6169 61.7404 -60.2059 -177.5414 -174.8626 63.1911 -54.1444 -56.8353 -178.7817 63.8828 -54.9209 -176.9995 67.1001 -177.0645 60.8569 -55.0434 67.1909 -54.8877 -170.788 54.8795 -67.1214 176.9887 -66.816 171.1831 55.2932 176.7026 54.7018 -61.1882 -179.4658 58.4343 -59.4842 -57.1356 -179.2355 62.846 59.4578 -62.6421 179.4394 175.5686 54.7276 -67.0133 -62.1431 177.0159 55.275 53.453 -67.388 170.871 -174.9374 -54.6978 66.7753 -52.8212 67.4185 -171.1084 62.8518 -176.9085 -55.4355 -176.9161 -55.4643 60.8989 -54.7701 66.6817 -176.9551 60.6446 -177.9036 -61.5404 177.5451 -60.5406 55.8774 56.0935 178.0077 -65.5743 -60.2932 61.621 178.0391 178.948 57.1301 -59.054 57.1028 -64.7151 179.1008 -59.2292 178.9529 62.7688 -179.4861 59.1481 -58.0861 -57.8009 -179.1668 63.5991 58.6632 -62.7026 -179.9368 -178.4554 60.124 -57.1503 -57.2734 -178.694 64.0317 60.2042 -61.2163 -178.4907 -178.6281 60.1472 -57.5782 -57.3017 -178.5264 63.7481 59.9626 -61.2621 -178.9875 -179.9453 60.322 -60.2068 -58.348 -178.0808 61.3905 58.5515 -61.1812 178.29</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="138">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">276</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">276</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">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 12246 NPrTT= 59766 LenC2= 9590 LenP2D= 30043.</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= 220 RedAO= T EigKep= 1.08D-03 NBF= 220</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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 11 out of a maximum of 276</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="132">0.00265 0.00303 0.00345 0.00358 0.00366 0.00375 0.00392 0.00494 0.00514 0.00542 0.00591 0.00692 0.01364 0.01895 0.02044 0.03406 0.03431 0.03446 0.03459 0.03460 0.03505 0.03573 0.03626 0.03774 0.03950 0.04053 0.04521 0.04604 0.04729 0.04787 0.04797 0.04803 0.04815 0.04820 0.04824 0.04847 0.04868 0.04938 0.05056 0.05541 0.05550 0.05620 0.05718 0.06072 0.06339 0.07603 0.08034 0.08152 0.08182 0.08273 0.08358 0.08426 0.08445 0.08451 0.08479 0.08489 0.08498 0.08700 0.08730 0.09224 0.12014 0.12236 0.12245 0.12275 0.12295 0.12312 0.12319 0.12394 0.12533 0.13267 0.15578 0.15979 0.15995 0.16009 0.16092 0.16759 0.18281 0.20199 0.21274 0.21739 0.21910 0.21918 0.21932 0.22052 0.23214 0.25213 0.27559 0.28204 0.28878 0.29061 0.29213 0.29292 0.29353 0.29389 0.29406 0.29492 0.29559 0.29673 0.30151 0.30430 0.32995 0.33399 0.33823 0.33919 0.33950 0.33958 0.33973 0.34002 0.34006 0.34006 0.34011 0.34017 0.34024 0.34026 0.34032 0.34036 0.34043 0.34053 0.34058 0.34061 0.34062 0.34081 0.34104 0.34114 0.34252 0.34288 0.34296 0.34388 0.34553 0.34994 0.40923 0.52581</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="4">RFO step: Lambda= 0.00000000D+00.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00127532 0.00000093</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000065 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="275">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000017 0.000003 0.006620 0.001275</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.237360e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">8 37 3 4 5 17 6 18 19 7 20 21 9 22 23 8 24 25 8 26 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 38 39 15 40 41 16 42 43 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.4771 0.9914 1.5523 1.5516 1.5492 1.1134 1.5476 1.1063 1.1113 1.5471 1.1111 1.1077 1.5463 1.1111 1.1109 1.535 1.1057 1.1081 1.5427 1.1086 1.1101 1.1153 1.5455 1.1106 1.1088 1.5453 1.1106 1.1103 1.5456 1.1101 1.1104 1.5454 1.1103 1.1104 1.5456 1.1104 1.1102 1.5458 1.1103 1.1104 1.5442 1.1093 1.1093 1.1057 1.1065 1.1065</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="91">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">8 3 3 3 4 4 5 2 2 2 6 6 18 2 2 2 7 7 20 2 2 2 9 9 22 3 3 3 8 8 24 4 4 4 8 8 26 1 1 1 6 6 7 5 5 5 10 10 29 9 9 9 11 11 31 10 10 10 12 12 33 11 11 11 13 13 35 12 12 12 14 14 38 13 13 13 15 15 40 14 14 14 16 16 42 15 15 15 44 44 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">37 4 5 17 5 17 17 6 18 19 18 19 19 7 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 8 26 27 26 27 27 6 7 28 7 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 44 45 46 45 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">108.681 109.8262 112.8318 107.6537 110.7515 107.6583 107.9196 112.1901 110.3463 108.6517 109.1849 109.694 106.6167 111.9957 108.8329 109.9318 109.5597 109.7799 106.5875 114.9632 109.1481 108.455 109.3363 108.4103 106.1608 111.214 110.87 110.1487 109.3369 108.0194 107.1232 110.832 110.0438 110.1936 108.2639 110.1538 107.2678 106.4994 111.9149 109.6213 111.0867 109.1141 108.5611 112.7923 109.1853 110.0897 109.0897 109.125 106.3495 113.5783 109.0232 109.3666 109.1113 109.3452 106.1483 113.1869 109.4309 109.2093 109.428 109.1269 106.2207 113.5237 109.3509 109.0482 109.3019 109.1716 106.1828 113.2866 109.2276 109.3615 109.1676 109.3376 106.2158 113.426 109.3811 109.21 109.2102 109.1657 106.1935 112.9866 109.1311 109.1772 109.5189 109.5673 106.2344 111.5764 110.9864 110.93 107.7933 107.8022 107.5814</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="137">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="137">37 37 37 4 4 4 5 5 5 17 17 17 3 3 3 5 5 5 17 17 17 3 3 3 4 4 4 17 17 17 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 12 12 12 38 38 38 39 39 39 13 13 13 40 40 40 41 41 41 14 14 14 42 42 42 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="137">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="137">8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="137">6 7 28 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 9 22 23 9 22 23 9 22 23 8 24 25 8 24 25 8 24 25 8 26 27 8 26 27 8 26 27 10 29 30 10 29 30 10 29 30 1 7 28 1 7 28 1 7 28 1 6 28 1 6 28 1 6 28 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 14 38 39 14 38 39 14 38 39 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 44 45 46 44 45 46 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="137">-176.8963 -55.3209 65.1886 54.3416 176.332 -67.1119 178.4286 -59.5809 56.9752 -62.603 59.3874 175.9435 -54.8756 66.4074 -177.1996 179.8355 -58.8814 57.5116 62.0661 -176.6509 -60.2579 64.5613 -58.6868 -173.9314 -171.8621 64.8899 -50.3548 -54.2525 -177.5005 67.2548 -55.4955 -177.3741 64.2319 -178.1456 59.9758 -58.4182 65.3584 -56.5201 -174.9141 56.3543 -63.3653 178.5447 -64.5088 175.7716 57.6816 178.7649 59.0453 -59.0448 171.7339 50.2796 -66.1194 -65.1185 173.4272 57.0282 50.2022 -71.2521 172.3489 177.9143 55.8135 -63.8365 -59.3202 178.5789 58.929 56.9289 -65.1719 175.1782 -175.1334 -56.2372 63.742 -54.3537 64.5425 -175.4783 62.653 -178.4508 -58.4716 179.5742 -58.5325 57.1272 -58.9173 62.976 178.6357 56.8863 178.7796 -65.5607 176.0673 -61.6021 54.284 54.223 176.5537 -67.5603 -61.4739 60.8567 176.7428 179.8386 57.497 -58.2093 57.5064 -64.8353 179.4584 -58.3319 179.3265 63.6202 177.424 55.5078 -60.3439 -60.2073 177.8766 62.0248 55.5405 -66.3756 177.7726 179.7782 57.6 -58.226 -58.2721 179.5498 63.7237 57.5328 -64.6454 179.5286 178.9661 56.8726 -58.8453 -58.7608 179.1457 63.4278 56.9457 -65.1478 179.1343 179.8257 59.5839 -59.9596 -58.2985 -178.5403 61.9161 57.8559 -62.3859</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="137">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="6.7672"
                                 y3="-1.0490"
                                 z3="0.1738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a2" x3="2.8109" y3="0.4786" z3="0.2583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.0614"
                                 y3="-0.8744"
                                 z3="-0.4223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.9600"
                                 y3="1.4561"
                                 z3="-0.0251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.4765"
                                 y3="1.0700"
                                 z3="-0.1922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.4146"
                                 y3="-1.4591"
                                 z3="-0.0291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="5.3109" y3="0.8648" z3="0.3667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.5540"
                                 y3="-0.4828"
                                 z3="-0.3097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="0.3064" y3="0.1654" z3="0.1964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.0557"
                                 y3="0.7101"
                                 z3="-0.2460">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.2310"
                                 y3="-0.1589"
                                 z3="0.2092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.5962"
                                 y3="0.4167"
                                 z3="-0.1815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.7718"
                                 y3="-0.4629"
                                 z3="0.2500">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.1079"
                                 y3="0.1505"
                                 z3="-0.1750">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-7.2857"
                                 y3="-0.7068"
                                 z3="0.2879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-8.6136"
                                 y3="-0.1182"
                                 z3="-0.1614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.7703"
                                 y3="0.3146"
                                 z3="1.3441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.3032"
                                 y3="-1.6110"
                                 z3="-0.1410">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.0165"
                                 y3="-0.7626"
                                 z3="-1.5129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.9756"
                                 y3="1.7151"
                                 z3="-1.0916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.8015"
                                 y3="2.3905"
                                 z3="0.5264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.4768"
                                 y3="1.2259"
                                 z3="-1.2782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.3354"
                                 y3="2.0550"
                                 z3="0.2698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.5903"
                                 y3="-2.3972"
                                 z3="-0.5696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.4104"
                                 y3="-1.7277"
                                 z3="1.0355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.3656"
                                 y3="0.7472"
                                 z3="1.4568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.1152"
                                 y3="1.5624"
                                 z3="0.1038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.6578"
                                 y3="-0.3440"
                                 z3="-1.3925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.3029"
                                 y3="0.0241"
                                 z3="1.2842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.4095"
                                 y3="-0.8251"
                                 z3="-0.2563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.1832"
                                 y3="1.7222"
                                 z3="0.1577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.0725"
                                 y3="0.8005"
                                 z3="-1.3390">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.1246"
                                 y3="-1.1618"
                                 z3="-0.2224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.1925"
                                 y3="-0.2772"
                                 z3="1.2991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.6276"
                                 y3="0.5525"
                                 z3="-1.2697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.7056"
                                 y3="1.4128"
                                 z3="0.2651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.4814"
                                 y3="-0.4169"
                                 z3="-0.0160">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.7522"
                                 y3="-0.5886"
                                 z3="1.3392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.6661"
                                 y3="-1.4604"
                                 z3="-0.1933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.1328"
                                 y3="0.2530"
                                 z3="-1.2668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.2016"
                                 y3="1.1588"
                                 z3="0.2464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.2791"
                                 y3="-0.7897"
                                 z3="1.3809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.1888"
                                 y3="-1.7216"
                                 z3="-0.1152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-9.4418"
                                 y3="-0.7464"
                                 z3="0.1811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-8.6651"
                                 y3="-0.0538"
                                 z3="-1.2530">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-8.7564"
                                 y3="0.8862"
                                 z3="0.2496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 30 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.15989999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H30O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h14-16H,2-13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,13,12,11,10,9,5,3,4,6,7,2,8,1/E:(10,11)(12,13)/rA:46OCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s1s6s7;s5;s9;s10;s11;s12;s13;s14;s15;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.083593 3.908157 2.525775 1.530375 0.000000 14.057529 10.165991 10.372799 11.456085 8.953416 11.728745 12.694505 12.855551 7.642584 6.411361 5.084917 3.885228 2.525988 1.528546 0.000000 15.412584 11.447774 11.702373 12.672506 10.159866 13.097691 13.969140 14.173067 8.931677 7.603624 6.393480 5.045872 3.879110 2.520103 1.520407 0.000000 4.382262 1.098866 2.149100 2.143156 2.145872 2.781261 2.777171 3.334649 2.722183 4.162105 5.150262 6.547534 7.660603 9.008720 10.162773 11.491172 0.000000 4.510237 2.187151 1.093881 3.487911 2.806032 2.119813 3.928563 3.445141 2.693816 4.084206 4.773909 6.238279 7.178206 8.593640 9.640982 11.018411 2.476215 0.000000 4.122467 2.172556 1.097235 2.833085 2.733911 2.154404 3.383134 2.822213 3.335796 4.511839 5.555748 6.847713 7.990948 9.267060 10.458552 11.726083 3.063237 1.763715 0.000000 4.127289 2.169721 2.826523 1.097609 2.733235 3.375970 2.152365 2.816643 4.186113 5.199908 6.612552 7.736038 9.113758 10.245248 11.601099 12.755948 3.057251 3.842330 2.690049 0.000000 4.555202 2.169914 3.479562 1.096530 2.768706 3.937498 2.152104 3.467877 4.156404 5.197378 6.556761 7.689147 9.039898 10.183603 11.514172 12.684690 2.457919 4.324619 3.836275 1.761931 0.000000 5.939007 2.167744 2.766728 2.790974 1.097133 4.171348 4.187650 4.525617 2.160773 2.782992 4.228216 5.252893 6.650748 7.739587 9.108754 10.240606 3.062690 3.166096 2.525845 2.553064 3.164981 0.000000 6.256875 2.159229 3.469793 2.708168 1.097077 4.681849 4.150972 4.957099 2.152862 2.791445 4.198123 5.216165 6.605914 7.695952 9.052692 10.192710 2.498410 3.813784 3.734031 2.989916 2.502010 1.761733 0.000000 2.666305 3.481653 2.162904 3.942294 4.675431 1.096833 3.469375 2.158980 5.050294 6.452701 7.221264 8.665301 9.594904 11.004452 12.026310 13.405351 3.785301 2.456142 2.457352 4.190627 4.974484 4.829374 5.578624 0.000000 2.599551 2.833761 2.161736 3.385899 4.235817 1.097969 2.824757 2.160361 4.596818 6.120732 6.874016 8.377660 9.302125 10.753027 11.764349 13.177543 2.637452 2.416208 3.060836 4.070194 4.193985 4.762664 4.934647 1.748411 0.000000 2.614748 2.834615 3.386730 2.162008 4.236567 2.824900 1.097789 2.160768 5.246199 6.643342 7.751507 9.116310 10.280447 11.604311 12.788113 14.099132 2.633520 4.182388 4.076381 3.059947 2.452037 4.778299 4.400207 3.820293 2.686081 0.000000 2.692474 3.480933 3.942140 2.161666 4.674143 3.469750 1.096659 2.160734 5.975144 7.229840 8.522502 9.782909 11.074745 12.307533 13.592913 14.826743 3.779379 4.966059 4.197772 2.455644 2.493501 4.851588 4.807983 4.296187 3.820885 1.748445 0.000000 2.044771 3.392145 2.822039 2.827131 4.574209 2.155888 2.162480 1.096584 5.605495 6.891783 8.051886 9.363851 10.558811 11.838857 13.057165 14.326181 4.032417 3.798010 2.676974 2.675861 3.821717 4.467484 5.215514 2.456084 3.060362 3.065063 2.466270 0.000000 6.646180 2.747563 3.365823 4.139960 2.156618 4.564068 5.160295 5.511036 1.096944 2.158217 2.758580 4.183945 5.201857 6.575986 7.688542 9.034046 2.485164 2.950584 3.975713 4.689630 4.291190 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 30 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.15989999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H30O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h14-16H,2-13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,13,12,11,10,9,5,3,4,6,7,2,8,1/E:(10,11)(12,13)/rA:46OCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s1s6s7;s5;s9;s10;s11;s12;s13;s14;s15;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 4.340396 0.000000 3.807048 1.552299 0.000000 3.861240 1.551562 2.539831 0.000000 5.836605 1.549222 2.583800 2.551623 0.000000 2.413684 2.572773 1.547562 2.972697 3.959640 0.000000 2.502544 2.568845 2.973558 1.547101 3.936351 2.537709 0.000000 1.477108 3.002589 2.543667 2.543813 4.435611 1.534977 1.542693 0.000000 6.785757 2.610202 3.186263 3.958318 1.546298 4.614563 5.173273 5.474827 0.000000 8.249620 3.974548 4.644790 5.108921 2.575121 6.119548 6.474917 6.890095 1.545513 0.000000 9.322922 5.192052 5.640531 6.480765 3.963328 7.063298 7.745653 8.036893 2.585928 1.545261 0.000000 10.750127 6.520210 7.074075 7.677280 5.154573 8.532322 9.033996 9.422466 3.965460 2.580240 1.545643 0.000000 11.883804 7.772396 8.187268 9.031889 6.508128 9.592497 10.317257 10.614766 5.170384 3.965916 2.585331 1.545379 0.000000 13.283867 9.084895 9.590206 10.249184 7.734954 11.027135 11.599590 11.979030 6.511452 5.161705 3.966799 2.581824 1.545650 0.000000 14.452258 10.351445 10.755360 11.593179 9.073098 12.146788 12.888729 13.195459 7.753169 6.511976 5.169240 3.966456 2.584245 1.545805 0.000000 15.829005 11.651530 12.131193 12.818319 10.310239 13.551656 14.164543 14.540352 9.072943 7.737888 6.508602 5.158320 3.962366 2.576549 1.544244 0.000000 4.472802 1.113418 2.167400 2.166819 2.168237 2.811174 2.802183 3.369629 2.797534 4.191839 5.242440 6.605024 7.764611 9.104061 10.309212 11.632532 0.000000 4.587857 2.197178 1.106259 3.506454 2.838432 2.178060 3.974005 3.494526 2.856400 4.326021 5.058575 6.556584 7.524174 8.986069 10.054376 11.480569 2.500906 0.000000 4.166653 2.179014 1.111325 2.822727 2.793391 2.188413 3.398150 2.834072 3.513049 4.781882 5.842071 7.186014 8.344731 9.694249 10.893929 12.231557 3.082996 1.778201 0.000000 4.206146 2.180546 2.818979 1.111063 2.770794 3.384378 2.186078 2.822273 4.261450 5.262342 6.698930 7.815509 9.218755 10.384409 11.766381 12.952692 3.084213 3.834323 2.646846 0.000000 4.676860 2.192310 3.505000 1.107727 2.775525 3.980220 2.186431 3.503489 4.187422 5.132550 6.550214 7.618973 9.018841 10.144261 11.529152 12.683662 2.500567 4.356501 3.832146 1.778828 0.000000 6.059122 2.182650 2.813898 2.825389 1.111127 4.242238 4.251147 4.592555 2.182529 2.861314 4.285090 5.346544 6.742044 7.900094 9.272184 10.463138 3.088161 3.170139 2.564431 2.586481 3.173397 0.000000 6.351406 2.173438 3.524447 2.696324 1.110908 4.740027 4.158156 4.987384 2.170295 2.729084 4.194903 5.176041 6.606273 7.703707 9.105296 10.250228 2.530354 3.864745 3.772295 2.986580 2.454037 1.776471 0.000000 2.640408 3.534092 2.199270 3.974964 4.775141 1.105726 3.492231 2.168591 5.274935 6.756317 7.583352 9.069620 10.044815 11.507716 12.561696 13.996265 3.825289 2.528223 2.516614 4.206691 5.025390 4.920277 5.658595 0.000000 2.600927 2.859341 2.191819 3.381495 4.298261 1.108054 2.797642 2.153185 4.779097 6.320665 7.154212 8.653434 9.638648 11.097744 12.162485 13.589177 2.645219 2.508418 3.106839 4.063640 4.211341 4.821525 4.977311 1.780978 0.000000 2.695405 2.846376 3.372962 2.190466 4.265959 2.797934 1.108585 2.163516 5.322784 6.662574 7.833689 9.149065 10.366259 11.669015 12.910047 14.203715 2.624810 4.191343 4.067597 3.104988 2.520559 4.820618 4.400960 3.798886 2.600502 0.000000 2.790104 3.529712 3.983109 2.193496 4.740455 3.501223 1.110065 2.189107 6.093758 7.296610 8.642871 9.860107 11.200029 12.426827 13.761601 14.991579 3.813864 5.027046 4.230488 2.513093 2.523586 4.932204 4.811725 4.334500 3.804706 1.786557 0.000000 2.128906 3.392413 2.811345 2.801472 4.601920 2.172856 2.172383 1.115328 5.730311 7.045858 8.251258 9.578923 10.814471 12.139823 13.389998 14.704800 4.041067 3.814770 2.645193 2.621081 3.807821 4.485726 5.196188 2.490069 3.076481 3.079945 2.500155 0.000000 6.774306 2.787429 3.448586 4.190207 2.180209 4.656814 5.222524 5.595862 1.110641 2.178279 2.820906 4.236835 5.281024 6.663067 7.813649 9.168551 2.514905 3.018419 4.066820 4.744557 4.331915 3.095055 2.572515 5.374935 4.557796 5.137062 6.196892 6.052488 0.000000 6.688771 2.921338 2.916031 4.363471 2.190482 4.359149 5.431422 5.417542 1.108765 2.177345 2.804872 4.267013 5.296036 6.717796 7.853013 9.238247 3.222619 2.309486 3.127960 4.563526 4.829490 2.502503 3.091961 4.809331 4.611415 5.649810 6.405914 5.601658 1.776563 0.000000 8.545303 4.207058 5.182029 5.137927 2.802616 6.585257 6.545957 7.194954 2.177379 1.110594 2.178302 2.777419 4.231355 5.234907 6.655129 7.764698 4.311573 5.013568 5.394323 5.361121 4.920974 3.219270 2.495569 7.346769 6.715977 6.664767 7.282521 7.403958 2.521675 3.091192 0.000000 8.473147 4.289549 4.843829 5.264179 2.796823 6.378962 6.702059 7.050367 2.181621 1.110305 2.181123 2.837803 4.271333 5.319521 6.720619 7.862031 4.757028 4.629747 4.722708 5.180933 5.344407 2.632499 3.006803 6.947342 6.756466 7.059254 7.445491 7.030304 3.095385 2.543858 1.775417 0.000000 9.289697 5.386600 5.525880 6.758238 4.274509 6.938582 7.950663 8.029646 2.847261 2.182116 1.110148 2.182414 2.814167 4.269760 5.298386 6.710412 5.525009 4.813317 5.638488 6.906001 6.998698 4.457641 4.751796 7.305653 7.092620 8.098411 8.890983 8.184615 3.197832 2.613707 3.095260 2.516847 0.000000 9.278837 5.260292 5.750707 6.612563 4.238075 7.047356 7.759669 8.086865 2.786871 2.179414 1.110377 2.178680 2.815951 4.242328 5.280581 6.671268 5.075486 5.098554 6.149624 7.003639 6.644042 4.800368 4.423501 7.601635 6.965001 7.690899 8.702306 8.445237 2.564572 3.078313 2.555910 3.095395 1.775961 0.000000 10.953641 6.736079 7.238772 7.795030 5.280635 8.754608 9.216758 9.569083 4.270427 2.806447 2.181508 1.110272 2.180641 2.828949 4.265043 5.298246 6.994301 6.798141 7.181073 7.775378 7.767340 5.241891 5.325605 9.253350 9.009372 9.458911 9.986198 9.597429 4.787513 4.496440 3.078803 2.609804 2.543992 3.095494 0.000000 10.940990 6.634581 7.408114 7.670837 5.252893 8.836330 9.052407 9.614865 4.228438 2.807312 2.177672 1.110396 2.179044 2.790416 4.240962 5.250281 6.642439 6.996945 7.586687 7.865405 7.453148 5.539670 5.039873 9.482838 8.903276 9.111211 9.819971 9.819455 4.385357 4.776655 2.544919 3.177844 3.095389 2.526875 1.775634 0.000000 0.991361 4.885173 4.545796 4.106587 6.342660 3.283884 2.649472 2.025513 7.430895 8.842050 10.002451 11.384171 12.580347 13.941711 15.158687 16.501955 5.057531 5.422106 4.809485 4.365295 4.796101 6.513882 6.740606 3.564390 3.502486 2.911233 2.519997 2.421344 7.452416 7.419243 9.057651 9.022470 10.027397 9.987936 11.552850 11.516419 0.000000 11.827248 7.802257 8.239300 9.115605 6.666736 9.555516 10.313788 10.632006 5.256342 4.243560 2.795610 2.179767 1.110392 2.179225 2.814559 4.246971 7.637965 7.522436 8.538225 9.430837 9.081773 7.067605 6.749542 10.029217 9.474291 10.245614 11.234463 10.942177 5.131837 5.419463 4.439838 4.793482 3.104708 2.568591 3.095569 2.548879 12.549230 0.000000 11.886533 7.928044 8.134728 9.253444 6.720670 9.530360 10.496549 10.635054 5.329650 4.268896 2.835365 2.181370 1.110214 2.181298 2.811391 4.256727 7.987760 7.391035 8.223795 9.385634 9.368698 6.864722 6.989145 9.866266 9.626797 10.596229 11.414673 10.785150 5.523134 5.222571 4.780375 4.455051 2.610103 3.173627 2.523059 3.095528 12.627229 1.775969 0.000000 13.469195 9.255478 9.733370 10.349078 7.831154 11.221988 11.756061 12.113678 6.715869 5.287166 4.266989 2.809736 2.181962 1.110349 2.179882 2.809899 9.403440 9.187427 9.712728 10.366292 10.262757 7.842634 7.810281 11.678497 11.398504 11.926099 12.538919 12.174180 7.039011 6.886689 5.400613 5.211171 4.487124 4.788678 2.601610 3.100001 14.098196 3.096241 2.541882 0.000000 13.416797 9.149377 9.820715 10.228911 7.787604 11.242510 11.595077 12.111595 6.658726 5.269594 4.240741 2.811945 2.179755 1.110365 2.179316 2.794935 9.108800 9.291899 9.980814 10.410848 10.005513 8.024269 7.600923 11.814811 11.268452 11.616988 12.377860 12.314686 6.736048 7.036461 5.106695 5.507535 4.789678 4.409097 3.165820 2.562037 14.029024 2.530613 3.096089 1.775795 0.000000 14.395677 10.365936 10.783970 11.652253 9.180593 12.106248 12.878871 13.199659 7.802077 6.677963 5.268298 4.248201 2.802700 2.178113 1.109349 2.181766 10.206761 10.040502 11.031406 11.926709 11.574397 9.504067 9.205655 12.536177 12.021647 12.806764 13.783514 13.483365 7.705401 7.925076 6.786661 7.057047 5.444790 5.143958 4.792127 4.442377 15.123691 2.575945 3.117817 3.093515 2.538734 0.000000 14.462575 10.475114 10.722459 11.771354 9.231060 12.106114 13.038948 13.218624 7.866530 6.704409 5.304930 4.256836 2.818819 2.178672 1.109295 2.182351 10.486613 9.963581 10.806596 11.900438 11.809097 9.363781 9.390253 12.427955 12.163198 13.103275 13.942114 13.371524 7.988258 7.810506 7.019891 6.839065 5.199698 5.489938 4.446577 4.778401 15.204932 3.150446 2.590131 2.528320 3.093495 1.774615 0.000000 16.656180 12.540012 12.959150 13.755110 11.240337 14.351110 15.067883 15.397580 9.947038 8.670683 7.365541 6.099341 4.783044 3.540382 2.205236 1.105695 12.487000 12.254002 13.080782 13.913248 13.648720 11.414796 11.221498 14.756076 14.356654 15.079058 15.924367 15.583014 9.995764 10.054397 8.743087 8.827620 7.487472 7.455772 6.283957 6.245595 17.359252 4.938815 4.943927 3.823988 3.814430 2.531795 2.529731 0.000000 16.028795 11.828741 12.288646 12.942422 10.426620 13.754260 14.336867 14.695811 9.263919 7.865520 6.737614 5.317938 4.289116 2.841970 2.198426 1.106533 11.910651 11.681936 12.290948 12.983011 12.821912 10.464732 10.373790 14.180471 13.878329 14.458498 15.128725 14.778204 9.486626 9.405039 7.919507 7.833706 6.892539 7.070297 5.224265 5.460796 16.678627 4.815395 4.489704 2.622706 3.150702 3.108384 2.550381 1.787383 0.000000 15.969438 11.733534 12.344013 12.836061 10.384113 13.755441 14.192702 14.680293 9.210681 7.845268 6.710148 5.313427 4.279462 2.844026 2.197698 1.106516 11.665141 11.748816 12.491861 13.010059 12.607690 10.593912 10.208951 14.276705 13.754449 14.190580 14.984299 14.881973 9.249563 9.502161 7.715344 8.028745 7.081159 6.804345 5.526273 5.170898 16.605801 4.458407 4.815316 3.177867 2.608898 2.545755 3.108187 1.787469 1.785630 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.5343514 0.0896023 0.0877040</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= 203 203 203 203 203 MxSgAt= 46 MxSgA2= 46.</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 12246 NPrTT= 59766 LenC2= 9459 LenP2D= 29616.</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= 220 RedAO= T EigKep= 1.17D-03 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 202 202 203 204 204 MxSgAt= 46 MxSgA2= 46.</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">-663.394953204796</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.548367322027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.153414117231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.885806735068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.337439413041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.887217989766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001411254699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.891228431412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004010441645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.891302704156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074272744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.891309785119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007080964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.891442872606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000133087487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.891443073741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000201134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.891443092992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.891443122421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.891443122642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.891443122689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.891443122702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-663.891443123</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.612107357216e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.691454932513e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.291823080544e+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=301063947.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166922 IEndB=      166922 NGot=  4160749568 MDV=  3865082442</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3865082442 LenY=  3865033601</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=  24310 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.87949688e-01 6.47815478e-01 -2.67723522e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="46">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="46">8 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 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016477519 -0.025831140 0.013249774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000099417 0.003062768 -0.008266577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005359497 -0.002252954 0.004021197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001037389 0.000171849 0.001665514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004219515 -0.004946552 0.005178320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005867585 -0.004582415 -0.001855261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001214728 0.004044986 -0.001150799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015701005 0.004746799 0.002451620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009664202 0.004385187 -0.004605884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000196558 0.000350165 0.004459258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000568075 0.003029736 -0.001945756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004715981 -0.004797297 0.001860606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002408981 0.008860931 -0.004440769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001729808 -0.009814280 0.005980717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001384651 0.004727706 -0.003448715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006339438 -0.002524716 0.001282905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000368252 -0.001817781 0.008352781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007186189 -0.002416543 0.000715993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002013673 0.002756000 -0.007992751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001828322 0.001642329 -0.008069740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002489357 0.006575264 0.002635194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001165446 0.001123049 -0.008018416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001441250 0.007648283 0.002863198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002847995 -0.005174637 -0.003864725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002190937 0.001483315 0.007208300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000255747 -0.004876486 0.006347338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007137629 0.005771629 -0.003182270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005986197 0.004722529 -0.012799953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000294166 -0.001702826 0.008097516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003573937 -0.007868233 -0.002166321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001631361 0.008465071 0.002013361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000088941 0.001535828 -0.008142185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000717769 -0.008192858 -0.002388399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000724261 -0.001763768 0.008194707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000654500 0.001869420 -0.008100104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001138428 0.007645880 0.002575285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015345508 0.007865932 -0.000662783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000193939 -0.001833019 0.007942822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000571442 -0.007586951 -0.002462800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000514344 0.001389232 -0.007733615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000776273 0.007565577 0.002367277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001636756 -0.001617550 0.007705420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002288918 -0.007605445 -0.001764362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007927990 -0.002489325 0.001115333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001055806 0.001210449 -0.007167982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001745319 0.007044862 0.001945732</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.025831140</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005777878</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-663.902878201982</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.903044103450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000165901468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.903035277989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008825461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.903035316878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.903035551353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000234475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.903035563742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.903035569176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.903035569210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.903035569216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-663.903035569</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.601708733989e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.655599542421e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.274526924300e+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=301063947.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166922 IEndB=      166922 NGot=  4160749568 MDV=  3865082442</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3865082442 LenY=  3865033601</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=  24310 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="220">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="220">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="220">-18.747580 -9.939261 -9.893661 -9.889430 -9.889214 -9.885549 -9.884569 -9.883923 -9.883545 -9.883326 -9.882670 -9.882395 -9.882056 -9.881883 -9.881859 -9.876527 -0.913937 -0.751353 -0.725929 -0.710038 -0.687985 -0.665873 -0.662026 -0.629865 -0.591641 -0.557354 -0.545244 -0.522048 -0.509643 -0.505502 -0.503513 -0.491591 -0.444942 -0.425472 -0.418160 -0.406378 -0.391643 -0.384212 -0.379641 -0.374744 -0.365060 -0.364767 -0.351810 -0.347593 -0.333819 -0.328919 -0.325322 -0.322777 -0.305814 -0.302330 -0.299321 -0.295674 -0.289468 -0.282546 -0.277157 -0.274110 -0.271708 -0.270487 -0.268278 -0.266969 -0.266363 -0.248400 -0.244882 -0.207570 0.048235 0.082846 0.088046 0.088565 0.092219 0.098973 0.102074 0.108470 0.112068 0.120648 0.126368 0.133393 0.139552 0.142809 0.145717 0.148168 0.153014 0.156934 0.161219 0.165390 0.165959 0.168988 0.173086 0.180134 0.181345 0.183851 0.188043 0.193210 0.195760 0.198323 0.200031 0.203322 0.204284 0.207075 0.218730 0.221043 0.225349 0.230078 0.235400 0.239088 0.244447 0.253817 0.253983 0.261250 0.271415 0.278635 0.281795 0.291902 0.297667 0.304442 0.310167 0.311800 0.313797 0.321184 0.325816 0.332383 0.337991 0.341051 0.357667 0.364114 0.371310 0.371852 0.375130 0.386821 0.390581 0.403738 0.410484 0.417027 0.433058 0.436742 0.451876 0.466689 0.471678 0.484357 0.487235 0.492865 0.498072 0.508768 0.515874 0.520741 0.530541 0.537882 0.543544 0.561478 0.581247 0.585586 0.625173 0.651447 0.675324 0.735618 0.756044 0.787536 0.808339 0.836394 0.845848 0.862622 0.881944 0.904057 0.924785 0.926474 0.956943 0.959138 0.972771 0.978358 0.985784 0.991998 0.998063 1.016899 1.017285 1.024689 1.047120 1.066026 1.070761 1.076559 1.086664 1.093325 1.107012 1.119746 1.142623 1.151406 1.158266 1.159998 1.173617 1.179979 1.183034 1.183943 1.191254 1.200179 1.211293 1.225809 1.255637 1.283142 1.324267 1.333752 1.384599 1.428812 1.459481 1.510366 1.581178 1.765430 22.456256 22.505548 22.551448 22.578107 22.601797 22.612994 22.628701 22.652904 22.666146 22.672823 22.685907 22.693050 22.697857 22.702979 22.711711 41.544291</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="220">29.118282 15.960839 15.958892 15.957847 15.956700 15.957812 15.958935 15.957648 15.958014 15.957832 15.958212 15.958089 15.958332 15.957984 15.956814 15.957733 2.521017 1.334227 1.318520 1.346126 1.393993 1.400915 1.436331 1.458796 1.478949 1.433034 1.407172 1.476286 1.153705 1.354362 1.241111 1.064245 1.516627 0.831007 0.909338 0.913193 1.001623 1.023062 0.983264 1.034560 1.169133 1.203094 1.010814 1.183708 1.334372 1.163168 1.115520 1.213064 1.164151 1.446151 1.240141 1.132610 1.146564 1.240292 1.140296 1.221774 1.219678 1.273326 1.024162 1.419685 1.234463 1.575412 1.512159 2.180271 1.444166 1.143557 1.016127 1.049757 0.951189 1.014130 1.029097 0.972052 1.041721 1.064540 1.109567 1.158741 1.304700 1.111334 1.207272 1.168201 1.102420 1.258317 1.444773 0.933304 1.230721 1.302422 1.321704 1.102204 1.160031 1.144136 1.322199 1.211691 1.255536 1.163706 1.240147 1.137961 1.170295 1.288603 1.152482 1.400491 1.418889 1.253095 1.449687 1.273055 1.645573 1.493340 1.432493 1.339987 1.566555 1.734028 1.281974 1.534932 1.604079 1.248775 1.157086 1.086848 1.437782 1.523809 1.512644 1.521993 1.566373 1.590810 1.479727 1.634054 1.527288 1.599767 1.594384 1.703120 1.652206 1.597063 1.862176 1.955825 2.186797 2.175060 2.248392 2.098715 2.173303 2.145153 2.214868 2.432720 2.478668 2.778554 2.143831 2.088598 2.312198 1.923339 2.289272 1.296048 2.111970 1.656731 1.743099 2.000384 2.161889 1.577940 2.237964 2.336891 2.619133 2.811091 2.908340 2.432183 3.103817 2.979824 3.026287 3.088342 3.044513 3.106191 2.980184 2.533957 3.064360 3.065219 2.961639 3.075799 2.977940 2.718880 2.831067 2.736396 2.991756 2.576935 2.588590 2.581230 2.605064 2.643819 2.721612 2.583792 2.588510 2.562842 2.660674 2.569600 2.743265 2.644113 2.596834 2.651073 2.681110 2.609631 2.683216 2.672937 2.829971 2.776312 2.907018 2.861995 2.870112 2.866162 2.941956 4.837527 57.419516 57.417498 57.417346 57.415623 57.412295 57.413720 57.406499 57.396936 57.369900 57.385485 57.385192 57.378328 57.372628 57.381417 57.381919 105.846887</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.601708733989D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2428.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T11:23:53.000+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="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">O 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 H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">-0.429695 0.059270 -0.487467 -0.493382 -0.488357 -0.461539 -0.477151 -0.045531 -0.395758 -0.407264 -0.398261 -0.393416 -0.391367 -0.362590 -0.371630 -0.703973 0.210132 0.219979 0.204099 0.205289 0.205717 0.208785 0.205189 0.215977 0.214971 0.224705 0.185915 0.188364 0.198861 0.212831 0.194981 0.201563 0.197720 0.197640 0.197574 0.198507 0.329892 0.197729 0.199092 0.194603 0.195040 0.201692 0.201025 0.217102 0.211619 0.211519</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-9.88555 -9.88457 -9.88392 -9.88355 -9.88333 -9.88267 -9.88240 -9.88206 -9.88188 -9.88186 -9.87653 -0.91394 -0.75135 -0.72593 -0.71004 -0.68798 -0.66587 -0.66203 -0.62987 -0.59164 -0.55735 -0.54524 -0.52205 -0.50964 -0.50550 -0.50351 -0.49159 -0.44494 -0.42547 -0.41816 -0.40638 -0.39164 -0.38421 -0.37964 -0.37474 -0.36506 -0.36477 -0.35181 -0.34759 -0.33382 -0.32892 -0.32532 -0.32278 -0.30581 -0.30233 -0.29932 -0.29567 -0.28947 -0.28255 -0.27716 -0.27411 -0.27171 -0.27049 -0.26828 -0.26697 -0.26636 -0.24840 -0.24488 -0.20757</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="156">0.04823 0.08285 0.08805 0.08857 0.09222 0.09897 0.10207 0.10847 0.11207 0.12065 0.12637 0.13339 0.13955 0.14281 0.14572 0.14817 0.15301 0.15693 0.16122 0.16539 0.16596 0.16899 0.17309 0.18013 0.18134 0.18385 0.18804 0.19321 0.19576 0.19832 0.20003 0.20332 0.20428 0.20708 0.21873 0.22104 0.22535 0.23008 0.23540 0.23909 0.24445 0.25382 0.25398 0.26125 0.27141 0.27864 0.28179 0.29190 0.29767 0.30444 0.31017 0.31180 0.31380 0.32118 0.32582 0.33238 0.33799 0.34105 0.35767 0.36411 0.37131 0.37185 0.37513 0.38682 0.39058 0.40374 0.41048 0.41703 0.43306 0.43674 0.45188 0.46669 0.47168 0.48436 0.48724 0.49286 0.49807 0.50877 0.51587 0.52074 0.53054 0.53788 0.54354 0.56148 0.58125 0.58559 0.62517 0.65145 0.67532 0.73562 0.75604 0.78754 0.80834 0.83639 0.84585 0.86262 0.88194 0.90406 0.92479 0.92647 0.95694 0.95914 0.97277 0.97836 0.98578 0.99200 0.99806 1.01690 1.01728 1.02469 1.04712 1.06603 1.07076 1.07656 1.08666 1.09332 1.10701 1.11975 1.14262 1.15141 1.15827 1.16000 1.17362 1.17998 1.18303 1.18394 1.19125 1.20018 1.21129 1.22581 1.25564 1.28314 1.32427 1.33375 1.38460 1.42881 1.45948 1.51037 1.58118 1.76543 22.45626 22.50555 22.55145 22.57811 22.60180 22.61299 22.62870 22.65290 22.66615 22.67282 22.68591 22.69305 22.69786 22.70298 22.71171 41.54429</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="220">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <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">8   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">9   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">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">46  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="220">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="220">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="220">1.13237 0.85942 0.94568 0.92552 0.98065 1.15895 1.29166 0.24032 0.41718 0.50102 1.17434 0.81411 0.72241 0.55835 0.86076 0.85414 0.89321 -0.00937 -0.01642 0.11612 1.17429 0.81422 0.72100 0.63845 0.87628 0.88390 0.89694 0.12554 0.13941 0.19372 1.17430 0.81419 0.72145 0.63967 0.85634 0.89264 0.90510 0.07851 0.17579 0.20492 1.17431 0.81415 0.72146 0.65485 0.86294 0.88847 0.90077 0.06224 0.16338 0.20040 1.17428 0.81418 0.72392 0.62634 0.85822 0.89196 0.91666 0.06534 0.15595 0.20745 1.17430 0.81418 0.72369 0.62776 0.87619 0.87768 0.90663 0.15067 0.10660 0.19477 1.17448 0.81413 0.74337 0.53083 0.75050 0.88196 0.89645 0.02571 0.07231 0.14101 1.17430 0.81420 0.72272 0.62243 0.85971 0.88920 0.90507 0.04944 0.16531 0.19464 1.17431 0.81420 0.72298 0.62316 0.85965 0.88441 0.90683 0.04716 0.15439 0.19849 1.17431 0.81421 0.72339 0.61959 0.85955 0.88393 0.90768 0.05112 0.15573 0.19833 1.17431 0.81421 0.72363 0.61831 0.85936 0.88315 0.90817 0.04980 0.15284 0.19735 1.17431 0.81422 0.72383 0.61802 0.85971 0.88268 0.90859 0.04669 0.15292 0.19286 1.17432 0.81423 0.72490 0.61162 0.85881 0.88159 0.90854 0.04155 0.14657 0.19067 1.17431 0.81428 0.72447 0.60709 0.85287 0.88427 0.91142 0.04537 0.15175 0.19124 1.17427 0.81436 0.72500 0.68404 0.88029 0.90356 0.91445 0.16258 0.20745 0.23060 0.51534 0.29310 0.51657 0.26707 0.51276 0.29636 0.51287 0.29137 0.51469 0.28402 0.51335 0.28894 0.51380 0.29679 0.51332 0.27027 0.51100 0.28135 0.51086 0.27583 0.51432 0.30269 0.51702 0.30581 0.51357 0.29606 0.51552 0.27748 0.51385 0.29601 0.51401 0.28988 0.51393 0.29077 0.51383 0.29467 0.51392 0.29277 0.51377 0.29609 0.49108 0.18176 0.51364 0.29788 0.51372 0.29557 0.51360 0.29827 0.51355 0.29963 0.51417 0.29137 0.51420 0.29062 0.51143 0.27360 0.51097 0.27941 0.51098 0.27950</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="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">O 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 H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">-0.452764 0.032343 -0.463764 -0.462905 -0.442976 -0.434312 -0.452465 -0.030744 -0.397021 -0.385596 -0.387825 -0.381127 -0.373823 -0.352804 -0.357060 -0.696593 0.191556 0.216362 0.190878 0.195766 0.201289 0.197713 0.189415 0.216418 0.207642 0.213310 0.182983 0.177176 0.190368 0.206999 0.190146 0.196110 0.195298 0.191499 0.193310 0.190144 0.327159 0.188477 0.190711 0.188132 0.186817 0.194460 0.195182 0.214971 0.209619 0.209524</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">-2.62790060e-01 6.61122366e-01 -2.84845709e-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">-0.6679 1.6804 -0.7240</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9478</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-110.4165 -105.6708 -102.5503</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.4783 -5.6035 1.8418</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.2040 0.5417 3.6622 13.4783 -5.6035 1.8418</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">53.8905 -1.5366 -0.1674 1.6633 92.7079 -36.6005 10.5274 -0.2938 0.1958 5.3523</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15518.8798 -596.0976 -243.7690 759.0062 -273.0707 2.6858 27.0183 -12.5631 11.2300 -2790.1731 -2614.6714 -143.9367 67.3687 -14.2641 -0.7640</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">-663.9030356</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.191E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.798E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.1255435,0.4027509,2.7227926,10.0207552,-4.166029,1.3693659</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H30O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2627901 0.6611224 -0.2848457</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="7.00542549"
                        y3="-0.84997594"
                        z3="0.39867657">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000013759 0.000007689 -0.000006323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000007456 -0.000001744 -0.000002132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000001256 0.000006096 0.000005546</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000000145 -0.000000744 0.000002380</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000001171 -0.000004975 -0.000003436</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000001499 -0.000004914 -0.000007056</array>
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                  </atom>
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                        id="a2"
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                        y3="0.39482937"
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                        z3="-0.99990039"/>
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                        id="a46"
                        x3="-8.85496674"
                        y3="0.99362724"
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                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.15989999999994</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H30O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h14-16H,2-13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,13,12,11,10,9,5,3,4,6,7,2,8,1/E:(10,11)(12,13)/rA:46OCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s1s6s7;s5;s9;s10;s11;s12;s13;s14;s15;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s13;s13;s14;s14;s15;s15;s16;s16;s16;/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-KIMIK2066</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000078367</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-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">132</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H30O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        y3="-0.84998"
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                        x3="2.85314"
                        y3="0.39483"
                        z3="0.17962"/>
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                        id="a3"
                        x3="3.28371"
                        y3="-0.98276"
                        z3="-0.39176"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.94898"
                        y3="1.45279"
                        z3="-0.11567"/>
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                        id="a5"
                        x3="1.47776"
                        y3="0.86476"
                        z3="-0.35665"/>
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                        id="a6"
                        x3="4.67619"
                        y3="-1.41968"
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                        id="a7"
                        x3="5.33543"
                        y3="1.0138"
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                        x3="5.73898"
                        y3="-0.35361"
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                        x3="0.27924"
                        y3="-0.02094"
                        z3="0.05581"/>
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                        id="a10"
                        x3="-1.08337"
                        y3="0.59802"
                        z3="-0.32994"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.29391"
                        y3="-0.27755"
                        z3="0.06477"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.65373"
                        y3="0.39226"
                        z3="-0.23734"/>
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                        id="a13"
                        x3="-4.86999"
                        y3="-0.47851"
                        z3="0.15083"/>
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                        id="a14"
                        x3="-6.22596"
                        y3="0.22149"
                        z3="-0.09488"/>
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                        id="a15"
                        x3="-7.4450"
                        y3="-0.64881"
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                        id="a16"
                        x3="-8.79326"
                        y3="0.06952"
                        z3="0.06161"/>
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                        id="a17"
                        x3="2.7726"
                        y3="0.29154"
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                        id="a18"
                        x3="2.53935"
                        y3="-1.75782"
                        z3="-0.1290"/>
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                        id="a19"
                        x3="3.29774"
                        y3="-0.91873"
                        z3="-1.50115"/>
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                        id="a20"
                        x3="4.00343"
                        y3="1.61602"
                        z3="-1.21332"/>
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                        id="a21"
                        x3="3.66685"
                        y3="2.4246"
                        z3="0.33495"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.52201"
                        y3="0.93108"
                        z3="-1.46492"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.29248"
                        y3="1.89771"
                        z3="0.00776"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.98142"
                        y3="-2.37959"
                        z3="-0.33304"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.64629"
                        y3="-1.57453"
                        z3="1.21984"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.30998"
                        y3="0.92228"
                        z3="1.51662"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.10024"
                        y3="1.77861"
                        z3="0.16238"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.84662"
                        y3="-0.24623"
                        z3="-1.28207"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.30645"
                        y3="-0.18349"
                        z3="1.15416"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.36801"
                        y3="-1.02305"
                        z3="-0.4103"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.17989"
                        y3="1.59212"
                        z3="0.15572"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.10614"
                        y3="0.78536"
                        z3="-1.42409"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.23518"
                        y3="-1.25027"
                        z3="-0.46702"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.23691"
                        y3="-0.51259"
                        z3="1.14849"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.70974"
                        y3="0.6400"
                        z3="-1.31817"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.70974"
                        y3="1.35949"
                        z3="0.30516"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.70582"
                        y3="-0.16088"
                        z3="0.26681"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.79271"
                        y3="-0.75756"
                        z3="1.2228"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.83867"
                        y3="-1.43006"
                        z3="-0.42028"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.30351"
                        y3="0.50943"
                        z3="-1.16444"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.25839"
                        y3="1.16852"
                        z3="0.48389"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.35832"
                        y3="-0.94856"
                        z3="1.3518"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-7.42128"
                        y3="-1.58815"
                        z3="-0.30235"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-9.64837"
                        y3="-0.57417"
                        z3="0.33911"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-8.91659"
                        y3="0.35657"
                        z3="-0.9999"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-8.85497"
                        y3="0.99363"
                        z3="0.66708"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
               </bondArray>
               <formula concise="C 15 H 30 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.15989999999994</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/C15H30O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h14-16H,2-13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,13,12,11,10,9,5,3,4,6,7,2,8,1/E:(10,11)(12,13)/rA:46OCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s1s6s7;s5;s9;s10;s11;s12;s13;s14;s15;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s13;s13;s14;s14;s15;s15;s16;s16;s16;/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-18821.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=000078367-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000078367</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">16 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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">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 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">0.000306 0.000062 0.086125 0.025517</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">-1.401181e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1056.9986982870</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">504</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">64</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">64</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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="7.005425"
                                 y3="-0.849976"
                                 z3="0.398677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.853135"
                                 y3="0.394829"
                                 z3="0.179623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.283706"
                                 y3="-0.982764"
                                 z3="-0.391757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.948975"
                                 y3="1.452792"
                                 z3="-0.115666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.477756"
                                 y3="0.864757"
                                 z3="-0.356652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.676188"
                                 y3="-1.41968"
                                 z3="0.12307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.335431"
                                 y3="1.0138"
                                 z3="0.412112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.738977"
                                 y3="-0.353613"
                                 z3="-0.177154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.279235"
                                 y3="-0.02094"
                                 z3="0.055812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.083373"
                                 y3="0.598019"
                                 z3="-0.329938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.293914"
                                 y3="-0.277552"
                                 z3="0.064771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.653728"
                                 y3="0.39226"
                                 z3="-0.23734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.869986"
                                 y3="-0.478512"
                                 z3="0.150825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.225957"
                                 y3="0.221489"
                                 z3="-0.094884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-7.445003"
                                 y3="-0.648809"
                                 z3="0.28724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-8.793255"
                                 y3="0.069521"
                                 z3="0.061612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.772603"
                                 y3="0.291536"
                                 z3="1.285311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.539351"
                                 y3="-1.757816"
                                 z3="-0.129002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.297739"
                                 y3="-0.91873"
                                 z3="-1.501147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.003428"
                                 y3="1.616019"
                                 z3="-1.213324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.666848"
                                 y3="2.424601"
                                 z3="0.334945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.52201"
                                 y3="0.931075"
                                 z3="-1.464916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.292478"
                                 y3="1.897708"
                                 z3="0.007763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.981415"
                                 y3="-2.379591"
                                 z3="-0.333042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.646289"
                                 y3="-1.57453"
                                 z3="1.219843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.309981"
                                 y3="0.922277"
                                 z3="1.516619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.100243"
                                 y3="1.778614"
                                 z3="0.162382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.84662"
                                 y3="-0.246234"
                                 z3="-1.28207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.306451"
                                 y3="-0.183485"
                                 z3="1.154157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.368012"
                                 y3="-1.023047"
                                 z3="-0.410298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.179887"
                                 y3="1.59212"
                                 z3="0.155724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.106136"
                                 y3="0.785359"
                                 z3="-1.424088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.235181"
                                 y3="-1.250271"
                                 z3="-0.467016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.23691"
                                 y3="-0.512588"
                                 z3="1.14849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.709735"
                                 y3="0.639999"
                                 z3="-1.31817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.709741"
                                 y3="1.359488"
                                 z3="0.305164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.705816"
                                 y3="-0.160875"
                                 z3="0.266805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.792713"
                                 y3="-0.757561"
                                 z3="1.222801">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.838665"
                                 y3="-1.430056"
                                 z3="-0.420276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.303515"
                                 y3="0.509428"
                                 z3="-1.164441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.258392"
                                 y3="1.168524"
                                 z3="0.483893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.358325"
                                 y3="-0.948561"
                                 z3="1.351802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.421276"
                                 y3="-1.588146"
                                 z3="-0.302353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-9.648365"
                                 y3="-0.574174"
                                 z3="0.339113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-8.916588"
                                 y3="0.356569"
                                 z3="-0.9999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-8.854967"
                                 y3="0.993627"
                                 z3="0.667083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 30 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.15989999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H30O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h14-16H,2-13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,13,12,11,10,9,5,3,4,6,7,2,8,1/E:(10,11)(12,13)/rA:46OCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s1s6s7;s5;s9;s10;s11;s12;s13;s14;s15;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.508419 3.106839 4.063641 4.211342 4.821525 4.977311 1.780979 0.000000 2.695404 2.846375 3.372962 2.190465 4.265958 2.797934 1.108585 2.163516 5.322783 6.662574 7.833688 9.149064 10.366259 11.669015 12.910047 14.203714 2.624809 4.191343 4.067596 3.104988 2.520559 4.820617 4.400959 3.798886 2.600502 0.000000 2.790103 3.529712 3.983109 2.193496 4.740455 3.501223 1.110064 2.189107 6.093758 7.296610 8.642871 9.860107 11.200030 12.426827 13.761601 14.991579 3.813864 5.027046 4.230487 2.513093 2.523586 4.932204 4.811725 4.334500 3.804705 1.786557 0.000000 2.128907 3.392412 2.811345 2.801472 4.601920 2.172856 2.172384 1.115328 5.730311 7.045858 8.251258 9.578922 10.814471 12.139823 13.389998 14.704799 4.041067 3.814771 2.645192 2.621082 3.807821 4.485726 5.196188 2.490069 3.076481 3.079945 2.500155 0.000000 6.774305 2.787429 3.448586 4.190207 2.180209 4.656814 5.222524 5.595862 1.110641 2.178278 2.820906 4.236834 5.281024 6.663067 7.813649 9.168550 2.514906 3.018420 4.066820 4.744557 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7.586687 7.865405 7.453148 5.539670 5.039873 9.482838 8.903277 9.111211 9.819971 9.819455 4.385357 4.776655 2.544919 3.177844 3.095389 2.526875 1.775634 0.000000 0.991362 4.885174 4.545796 4.106587 6.342661 3.283884 2.649472 2.025513 7.430895 8.842051 10.002451 11.384171 12.580347 13.941712 15.158688 16.501955 5.057531 5.422107 4.809485 4.365296 4.796102 6.513883 6.740606 3.564390 3.502486 2.911233 2.519997 2.421345 7.452416 7.419244 9.057651 9.022471 10.027397 9.987936 11.552850 11.516419 0.000000 11.827247 7.802257 8.239300 9.115605 6.666736 9.555517 10.313789 10.632006 5.256342 4.243560 2.795611 2.179768 1.110393 2.179225 2.814559 4.246971 7.637966 7.522436 8.538225 9.430837 9.081774 7.067605 6.749542 10.029218 9.474292 10.245614 11.234463 10.942177 5.131837 5.419463 4.439838 4.793482 3.104708 2.568592 3.095569 2.548879 12.549231 0.000000 11.886532 7.928043 8.134728 9.253444 6.720669 9.530360 10.496549 10.635053 5.329650 4.268895 2.835365 2.181370 1.110213 2.181298 2.811392 4.256728 7.987760 7.391034 8.223795 9.385633 9.368697 6.864721 6.989145 9.866266 9.626797 10.596228 11.414673 10.785149 5.523133 5.222570 4.780374 4.455050 2.610103 3.173626 2.523059 3.095527 12.627229 1.775968 0.000000 13.469195 9.255478 9.733370 10.349078 7.831153 11.221988 11.756061 12.113678 6.715870 5.287166 4.266990 2.809736 2.181961 1.110350 2.179882 2.809898 9.403440 9.187427 9.712728 10.366292 10.262757 7.842634 7.810281 11.678497 11.398504 11.926098 12.538920 12.174179 7.039011 6.886689 5.400613 5.211171 4.487124 4.788679 2.601610 3.100001 14.098196 3.096241 2.541882 0.000000 13.416797 9.149377 9.820715 10.228911 7.787604 11.242510 11.595078 12.111596 6.658727 5.269594 4.240741 2.811945 2.179755 1.110365 2.179316 2.794935 9.108801 9.291899 9.980814 10.410848 10.005514 8.024269 7.600924 11.814811 11.268453 11.616988 12.377861 12.314686 6.736048 7.036462 5.106696 5.507536 4.789679 4.409098 3.165821 2.562037 14.029025 2.530613 3.096089 1.775795 0.000000 14.395676 10.365935 10.783969 11.652253 9.180592 12.106248 12.878871 13.199659 7.802076 6.677962 5.268298 4.248201 2.802699 2.178113 1.109350 2.181767 10.206761 10.040501 11.031406 11.926708 11.574397 9.504067 9.205655 12.536177 12.021647 12.806763 13.783514 13.483364 7.705400 7.925076 6.786660 7.057047 5.444789 5.143958 4.792127 4.442376 15.123690 2.575944 3.117817 3.093515 2.538733 0.000000 14.462574 10.475114 10.722459 11.771354 9.231059 12.106114 13.038948 13.218623 7.866530 6.704408 5.304930 4.256836 2.818819 2.178672 1.109296 2.182351 10.486613 9.963580 10.806596 11.900437 11.809097 9.363781 9.390253 12.427955 12.163198 13.103274 13.942113 13.371523 7.988258 7.810506 7.019891 6.839065 5.199698 5.489938 4.446577 4.778401 15.204932 3.150446 2.590131 2.528320 3.093495 1.774616 0.000000 16.656180 12.540012 12.959150 13.755111 11.240337 14.351111 15.067884 15.397580 9.947038 8.670684 7.365541 6.099341 4.783044 3.540383 2.205236 1.105696 12.487001 12.254002 13.080783 13.913248 13.648720 11.414796 11.221499 14.756076 14.356655 15.079058 15.924368 15.583014 9.995764 10.054398 8.743088 8.827621 7.487473 7.455773 6.283958 6.245595 17.359252 4.938815 4.943928 3.823989 3.814430 2.531795 2.529732 0.000000 16.028795 11.828741 12.288646 12.942422 10.426620 13.754260 14.336868 14.695811 9.263919 7.865520 6.737614 5.317938 4.289116 2.841970 2.198426 1.106533 11.910651 11.681936 12.290949 12.983011 12.821912 10.464732 10.373790 14.180471 13.878330 14.458498 15.128725 14.778204 9.486626 9.405039 7.919507 7.833706 6.892539 7.070298 5.224265 5.460796 16.678627 4.815395 4.489705 2.622707 3.150701 3.108384 2.550382 1.787382 0.000000 15.969438 11.733534 12.344013 12.836061 10.384113 13.755441 14.192703 14.680293 9.210681 7.845268 6.710148 5.313427 4.279461 2.844026 2.197698 1.106515 11.665141 11.748816 12.491861 13.010059 12.607690 10.593913 10.208952 14.276705 13.754450 14.190580 14.984300 14.881973 9.249563 9.502161 7.715344 8.028745 7.081160 6.804345 5.526273 5.170898 16.605801 4.458407 4.815316 3.177867 2.608898 2.545756 3.108187 1.787469 1.785629 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H30O</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="-7.076082"
                                 y3="-0.873913"
                                 z3="-0.301659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.92192"
                                 y3="0.38016"
                                 z3="-0.205375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.352426"
                                 y3="-0.940256"
                                 z3="0.48802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.01586"
                                 y3="1.4617"
                                 z3="-0.003109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.544632"
                                 y3="0.8944"
                                 z3="0.283222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.746725"
                                 y3="-1.419676"
                                 z3="0.017876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.40417"
                                 y3="0.979045"
                                 z3="-0.485982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.807593"
                                 y3="-0.329666"
                                 z3="0.224248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.34814"
                                 y3="-0.026176"
                                 z3="-0.051417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.016135"
                                 y3="0.623052"
                                 z3="0.273962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.224705"
                                 y3="-0.285867"
                                 z3="-0.04393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.586018"
                                 y3="0.406533"
                                 z3="0.193604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.800327"
                                 y3="-0.497027"
                                 z3="-0.118214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.15768"
                                 y3="0.220401"
                                 z3="0.060454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="7.374794"
                                 y3="-0.68215"
                                 z3="-0.245396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="8.724393"
                                 y3="0.051748"
                                 z3="-0.088349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.844423"
                                 y3="0.178287"
                                 z3="-1.297594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.609585"
                                 y3="-1.736657"
                                 z3="0.293748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.363455"
                                 y3="-0.777239"
                                 z3="1.587269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.067236"
                                 y3="1.722514"
                                 z3="1.075685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.733905"
                                 y3="2.388949"
                                 z3="-0.539549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.585883"
                                 y3="1.059629"
                                 z3="1.381222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.359233"
                                 y3="1.89038"
                                 z3="-0.17259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.051753"
                                 y3="-2.334554"
                                 z3="0.55879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.719892"
                                 y3="-1.672036"
                                 z3="-1.060724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.381739"
                                 y3="0.789072"
                                 z3="-1.577938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.167513"
                                 y3="1.764112"
                                 z3="-0.303715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.912198"
                                 y3="-0.123758"
                                 z3="1.315402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.378434"
                                 y3="-0.286268"
                                 z3="-1.130749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.436737"
                                 y3="-0.982465"
                                 z3="0.502678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.112409"
                                 y3="1.569608"
                                 z3="-0.298911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.041991"
                                 y3="0.907469"
                                 z3="1.346909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.166356"
                                 y3="-1.20705"
                                 z3="0.572874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.164586"
                                 y3="-0.616812"
                                 z3="-1.102136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.645146"
                                 y3="0.749874"
                                 z3="1.247798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.641613"
                                 y3="1.321292"
                                 z3="-0.433376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.775396"
                                 y3="-0.17488"
                                 z3="-0.230168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.719924"
                                 y3="-0.870733"
                                 z3="-1.160735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.769517"
                                 y3="-1.393639"
                                 z3="0.535783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.238371"
                                 y3="0.602745"
                                 z3="1.09977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.189579"
                                 y3="1.111834"
                                 z3="-0.600787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.284983"
                                 y3="-1.075801"
                                 z3="-1.278658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.351639"
                                 y3="-1.56496"
                                 z3="0.425907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="9.578088"
                                 y3="-0.615285"
                                 z3="-0.309338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="8.850838"
                                 y3="0.432426"
                                 z3="0.942918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="8.785475"
                                 y3="0.917918"
                                 z3="-0.7742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 30 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.15989999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H30O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h14-16H,2-13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,13,12,11,10,9,5,3,4,6,7,2,8,1/E:(10,11)(12,13)/rA:46OCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s1s6s7;s5;s9;s10;s11;s12;s13;s14;s15;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.5343511 0.0896023 0.0877040</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= 12246 NPrTT= 59766 LenC2= 9459 LenP2D= 29616.</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= 220 RedAO= T EigKep= 1.17D-03 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 203 203 203 203 203 MxSgAt= 46 MxSgA2= 46.</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">-663.443218921292</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.581183426170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137964504878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.895821142191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.314637716021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.897690025712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001868883522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.902751633698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005061607986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.902837631478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085997780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.902844699475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007067997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.902928721960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084022485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.902928904854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000182894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.902928932002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.902928960483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.902928960723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.902928960784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.902928960803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-663.902928961</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.601712741298e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.655599980835e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.274527079457e+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=301063883.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166858 IEndB=      166858 NGot=   402653184 MDV=   106986122</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   106986122 LenY=   106937281</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=  24310 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=    46.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     47 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=1111111111111111111111111111111111111111111111</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= 402652500 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=300910384.</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= 24310 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 0 Test12= 9.98D-15 1.00D-09 XBig12= 1.41D+02 2.26D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 138 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 1 Test12= 9.98D-15 1.00D-09 XBig12= 5.09D+00 3.03D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 2 Test12= 9.98D-15 1.00D-09 XBig12= 1.28D-02 1.16D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">137 vectors produced by pass 3 Test12= 9.98D-15 1.00D-09 XBig12= 2.12D-06 1.22D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 4 Test12= 9.98D-15 1.00D-09 XBig12= 7.01D-11 9.92D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 9.98D-15 1.00D-09 XBig12= 2.34D-15 3.49D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 602 with 141 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 165.62 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">217.109 -0.575 146.703 1.795 0.632 133.057</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">255.253 0.020 243.579 2.440 1.724 240.918</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">PT2396.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T11:34:21.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-18.74758 -9.93925 -9.89365 -9.88942 -9.88920 -9.88554 -9.88457 -9.88391 -9.88354 -9.88332 -9.88267 -9.88240 -9.88206 -9.88189 -9.88185 -9.87653 -0.91394 -0.75134 -0.72593 -0.71004 -0.68798 -0.66587 -0.66202 -0.62987 -0.59164 -0.55735 -0.54524 -0.52205 -0.50964 -0.50550 -0.50351 -0.49159 -0.44494 -0.42547 -0.41816 -0.40638 -0.39164 -0.38421 -0.37964 -0.37474 -0.36506 -0.36476 -0.35181 -0.34759 -0.33382 -0.32891 -0.32532 -0.32277 -0.30581 -0.30233 -0.29932 -0.29567 -0.28947 -0.28255 -0.27716 -0.27411 -0.27171 -0.27049 -0.26828 -0.26697 -0.26636 -0.24840 -0.24488 -0.20757</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="156">0.04824 0.08285 0.08805 0.08857 0.09222 0.09898 0.10207 0.10847 0.11207 0.12065 0.12637 0.13339 0.13956 0.14281 0.14572 0.14818 0.15301 0.15694 0.16122 0.16539 0.16596 0.16899 0.17309 0.18013 0.18135 0.18385 0.18805 0.19321 0.19576 0.19832 0.20003 0.20332 0.20429 0.20707 0.21873 0.22105 0.22535 0.23008 0.23540 0.23909 0.24444 0.25382 0.25398 0.26125 0.27142 0.27864 0.28179 0.29190 0.29767 0.30445 0.31017 0.31179 0.31380 0.32119 0.32581 0.33238 0.33800 0.34105 0.35768 0.36412 0.37132 0.37186 0.37513 0.38684 0.39058 0.40375 0.41048 0.41703 0.43306 0.43674 0.45188 0.46669 0.47168 0.48436 0.48724 0.49287 0.49808 0.50877 0.51588 0.52075 0.53055 0.53789 0.54356 0.56148 0.58126 0.58559 0.62519 0.65146 0.67532 0.73564 0.75606 0.78756 0.80834 0.83641 0.84585 0.86263 0.88194 0.90406 0.92479 0.92648 0.95695 0.95914 0.97277 0.97836 0.98579 0.99202 0.99808 1.01690 1.01729 1.02469 1.04712 1.06604 1.07077 1.07656 1.08666 1.09332 1.10701 1.11975 1.14263 1.15141 1.15826 1.16000 1.17362 1.17998 1.18304 1.18395 1.19125 1.20018 1.21131 1.22581 1.25564 1.28314 1.32427 1.33375 1.38459 1.42880 1.45948 1.51036 1.58117 1.76543 22.45626 22.50555 22.55145 22.57811 22.60180 22.61300 22.62870 22.65290 22.66615 22.67282 22.68591 22.69305 22.69786 22.70298 22.71172 41.54428</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="46">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="46">O 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 H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="46">-0.452759 0.032425 -0.463880 -0.462733 -0.442817 -0.434157 -0.452604 -0.030682 -0.397080 -0.385534 -0.387887 -0.381119 -0.373863 -0.352806 -0.357079 -0.696609 0.191557 0.216361 0.190832 0.195703 0.201277 0.197648 0.189392 0.216405 0.207580 0.213296 0.182975 0.177164 0.190365 0.206998 0.190137 0.196099 0.195312 0.191510 0.193309 0.190148 0.327152 0.188485 0.190727 0.188133 0.186826 0.194464 0.195192 0.214979 0.209622 0.209534</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.125607 0.223982 -0.056687 -0.065752 -0.055777 -0.010172 -0.056333 0.146482 0.000284 0.000702 -0.001065 0.002338 0.005350 0.022152 0.032577 -0.062474</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
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                            dataType="xsd:double"
                            dictRef="x:d"
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                  </module>
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               <property>
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                            dictRef="cc:polarizability"
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                  </module>
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               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.152</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">34.045</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">274.928</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">67.493</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">73.031</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.439</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.783</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.980</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.082</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.978</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.882</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.968</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.151</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.599</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.965</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.976</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.602</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.957</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.679</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.607</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.939</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.213</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.611</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.927</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.011</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.616</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.911</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.769</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.618</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.904</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.686</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.620</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.896</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.596</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.629</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.867</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.333</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.647</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.812</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.965</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.654</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.789</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.850</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.661</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.767</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.748</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.670</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.740</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.639</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.692</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.676</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.425</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.702</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.646</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.338</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.712</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.619</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.268</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.742</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.533</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.078</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.779</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.437</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.909</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.781</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.431</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.899</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.815</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.345</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.774</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.823</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.325</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.749</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.844</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.277</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.690</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.851</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.260</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.670</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.953</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.043</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.459</scalar>
                        </list>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.124611e+24</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">23.095556</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">53.179483</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.151499e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">8.180410</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">18.836091</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.133746e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.126280</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.711450</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.614987e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.788866</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.631942</scalar>
                     </list>
                  </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">0.6716 1.7375 0.5692</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9478</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-110.5679 -105.9418 -102.2232</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-14.0436 -4.3944 -1.4903</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.3236 0.3025 4.0211 -14.0436 -4.3944 -1.4903</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-30.5094 -1.3551 -0.1595 6.2779 97.7050 28.6737 -4.5416 -0.1901 -0.2797 4.2777</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15513.4072 -603.0423 -242.6963 -791.5412 -190.5937 3.6409 -11.5173 6.2480 5.2837 -2799.3492 -2601.8993 -140.9396 -48.8721 -6.7090 5.5909</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="156">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="64">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </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:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-663.902929</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.059E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.176E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.4212107</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.4409577</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H30O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2627739 0.6611003 -0.2848776</array>
                  <array dataType="xsd:double"
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                        z3="1.351802"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-7.421276"
                        y3="-1.588146"
                        z3="-0.302353"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-9.648365"
                        y3="-0.574174"
                        z3="0.339113"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-8.916588"
                        y3="0.356569"
                        z3="-0.9999"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-8.854967"
                        y3="0.993627"
                        z3="0.667083"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.15989999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H30O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h14-16H,2-13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,13,12,11,10,9,5,3,4,6,7,2,8,1/E:(10,11)(12,13)/rA:46OCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s1s6s7;s5;s9;s10;s11;s12;s13;s14;s15;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
