<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000185967</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Oct-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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="0.04624"
                        y3="-1.54952"
                        z3="0.48022"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.48705"
                        y3="-1.70713"
                        z3="-0.13159"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.69768"
                        y3="-0.73044"
                        z3="-0.82455"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.19805"
                        y3="-0.88757"
                        z3="1.79182"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.31919"
                        y3="-0.58561"
                        z3="-0.14648"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.00208"
                        y3="-0.26389"
                        z3="-0.74328"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.63634"
                        y3="-3.28493"
                        z3="0.2901"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.42439"
                        y3="1.29927"
                        z3="0.85313"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.85191"
                        y3="0.84317"
                        z3="0.32375"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.48544"
                        y3="0.25854"
                        z3="0.95265"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.53705"
                        y3="0.35487"
                        z3="0.38936"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.05028"
                        y3="-0.44173"
                        z3="-1.33522"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.72511"
                        y3="-0.4076"
                        z3="-1.9386"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.17042"
                        y3="1.4611"
                        z3="-0.32535"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.59289"
                        y3="0.7085"
                        z3="-0.86213"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.98192"
                        y3="0.59373"
                        z3="-1.40665"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.02604"
                        y3="0.09306"
                        z3="-1.98253"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.62055"
                        y3="2.21957"
                        z3="2.01279"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.44636"
                        y3="1.51982"
                        z3="1.51484"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.73395"
                        y3="-3.34231"
                        z3="0.29628"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.26864"
                        y3="-3.92222"
                        z3="1.10807"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.28475"
                        y3="-3.72839"
                        z3="-0.6540"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.90557"
                        y3="0.12999"
                        z3="1.8711"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.95246"
                        y3="0.47765"
                        z3="1.30711"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.8823"
                        y3="-1.12519"
                        z3="-2.16263"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.26088"
                        y3="-0.88219"
                        z3="-2.7983"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.89822"
                        y3="2.26486"
                        z3="-0.40146"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.6095"
                        y3="1.08948"
                        z3="-0.91326"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.56615"
                        y3="0.72967"
                        z3="-2.31693"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.6069"
                        y3="0.00084"
                        z3="-2.90058"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.0151"
                        y3="1.67735"
                        z3="2.88523"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.66878"
                        y3="2.67593"
                        z3="2.32485"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.31723"
                        y3="3.03912"
                        z3="1.79691"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.54358"
                        y3="1.52598"
                        z3="1.49691"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.11519"
                        y3="2.56857"
                        z3="1.56902"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.13997"
                        y3="1.04096"
                        z3="2.45643"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
               </bondArray>
               <formula concise="C 15 H 17 O 3 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">259.13246099999986</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/C15H17O3P/c1-12-6-4-8-14(10-12)17-19(3,16)18-15-9-5-7-13(2)11-15/h4-11H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,7,16,17,14,15,12,13,10,11,8,9,5,6,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,19.4/rA:36P4OOO1C3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s1;;;s5s8;s6s9;s5;s6;s8;s9;s12s14;s13s15;s8;s9;s7;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/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-20480.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=000185967.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000185967</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">31 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="36">1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 1 1 2 3 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">2 3 4 7 5 6 10 12 11 13 20 21 22 10 14 18 11 15 19 23 24 16 25 17 26 16 27 17 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.6584 1.6726 1.477 1.8428 1.3966 1.3877 1.3958 1.403 1.3971 1.4044 1.0991 1.1002 1.1007 1.4052 1.4041 1.4934 1.4041 1.4048 1.4933 1.0938 1.095 1.3947 1.0862 1.3946 1.0862 1.399 1.087 1.3984 1.0869 1.0901 1.0903 1.1004 1.1007 1.0971 1.0974 1.1011 1.0999</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">2 2 2 3 3 4 1 1 2 2 10 3 3 11 1 1 1 20 20 21 10 10 14 11 11 15 5 5 8 6 6 9 5 5 16 6 6 17 8 8 16 9 9 17 12 12 14 13 13 15 8 8 8 31 31 32 9 9 9 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 1 1 1 1 1 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">3 4 7 4 7 7 5 6 10 12 12 11 13 13 20 21 22 21 22 22 14 18 18 15 19 19 8 23 23 9 24 24 16 25 25 17 26 26 16 27 27 17 28 28 14 29 29 15 30 30 31 32 33 32 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">96.8257 117.7257 99.7011 115.6719 104.8305 118.7345 118.5883 119.0151 123.2454 113.696 122.8959 123.8007 113.5587 122.5615 111.6143 111.209 111.4444 107.4181 107.6238 107.3108 119.9874 119.2861 120.7258 120.0022 119.5429 120.4501 118.1462 121.803 120.0502 118.3399 121.6473 120.0057 117.88 120.0189 122.1011 118.0559 119.89 122.0454 120.3764 119.9827 119.6408 120.3138 119.9654 119.7196 120.7124 119.5594 119.7278 120.7233 119.5462 119.7303 111.0456 111.2284 113.0138 106.8323 107.242 107.1678 112.8011 110.5541 112.0039 107.2273 107.1546 106.7831</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="79">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">3 4 7 2 4 7 2 2 2 3 3 3 4 4 4 1 1 1 1 2 2 12 12 2 2 10 10 3 3 13 13 3 3 11 11 14 14 18 18 10 10 18 18 10 10 10 14 14 14 15 15 19 19 11 11 19 19 11 11 11 15 15 15 5 5 25 25 6 6 26 26 8 8 27 27 9 9 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 5 5 6 6 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 10 10 10 10 14 14 14 14 18 18 18 18 18 18 11 11 11 11 15 15 15 15 19 19 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="79">5 5 5 6 6 6 20 21 22 20 21 22 20 21 22 10 12 11 13 8 23 8 23 16 25 16 25 9 24 9 24 17 26 17 26 5 23 5 23 16 27 16 27 31 32 33 31 32 33 6 24 6 24 17 28 17 28 34 35 36 34 35 36 14 29 14 29 15 30 15 30 12 29 12 29 13 30 13 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="79">-74.9509 48.8158 178.67 175.0023 49.7337 -83.0363 159.499 -80.5586 39.1333 59.7115 179.6539 -60.6541 -71.3032 48.6392 168.3311 -47.0688 137.4519 -42.4467 140.7213 -175.3593 4.9317 -0.2903 -179.9993 175.409 -4.5651 -0.0882 179.9376 -176.8886 2.1393 -0.3344 178.6935 176.7987 -2.1538 -0.0779 -179.0304 0.4408 -179.8449 -179.8568 -0.1425 -0.2221 179.8691 -179.9201 0.1711 -63.9738 54.863 175.4626 115.7263 -125.4368 -4.8373 0.2682 -178.7762 179.4723 0.4279 0.2037 179.8069 -178.9931 0.6101 158.8372 -81.1139 37.8418 -21.9624 98.0865 -142.9578 0.3192 -179.9095 -179.7072 0.0641 0.5622 -179.5736 179.4908 -0.6451 -0.1689 -179.9398 179.7402 -0.0307 -0.632 179.5042 179.7639 -0.0999</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">188</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 11628 NPrTT= 58419 LenC2= 10194 LenP2D= 31820.</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= 232 RedAO= T EigKep= 7.55D-04 NBF= 232</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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 26 out of a maximum of 188</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="102">0.00142 0.00217 0.00524 0.00865 0.00907 0.01317 0.01558 0.01576 0.01960 0.02040 0.02043 0.02067 0.02069 0.02076 0.02079 0.02096 0.02100 0.02109 0.02122 0.02136 0.02141 0.02164 0.02291 0.02445 0.02507 0.06090 0.06092 0.07185 0.07195 0.07265 0.07289 0.07539 0.08619 0.12554 0.14832 0.15330 0.15859 0.15973 0.15983 0.15990 0.15996 0.16001 0.16004 0.16005 0.16008 0.16025 0.16038 0.16059 0.16122 0.16246 0.16270 0.17005 0.17575 0.20751 0.21981 0.22316 0.22658 0.23330 0.23476 0.23526 0.23749 0.24446 0.24789 0.25164 0.25469 0.31489 0.32472 0.33157 0.33331 0.33612 0.33626 0.33662 0.33699 0.33763 0.33786 0.34019 0.34089 0.34324 0.34451 0.34783 0.34861 0.35172 0.35184 0.35247 0.35295 0.38671 0.41173 0.41505 0.41651 0.41966 0.42396 0.44912 0.45015 0.45285 0.45939 0.46147 0.46307 0.46473 0.48387 0.49409 0.56826 0.63662</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.70696004D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00212510 0.00000229 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000150 0.00000029 0.00000029</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="178">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="178">3.31282 3.30251 3.01334 3.48011 2.69853 2.69683 2.66707 2.66693 2.66654 2.66749 2.07862 2.07873 2.07703 2.68188 2.67920 2.87151 2.68231 2.67836 2.87119 2.06958 2.07092 2.66589 2.06692 2.66495 2.06690 2.67340 2.07151 2.67361 2.07129 2.07033 2.07045 2.09116 2.08900 2.08528 2.08517 2.09103 2.08917 1.83530 2.01886 1.73086 2.02684 1.72430 2.07965 2.17882 2.19572 2.13011 2.02505 2.12676 2.14694 2.00920 2.12627 1.89805 1.89718 1.89854 1.92315 1.92377 1.92260 2.07567 2.09370 2.11375 2.07757 2.09128 2.11434 2.08631 2.09138 2.10546 2.08539 2.09427 2.10352 2.06662 2.08651 2.13006 2.06714 2.08591 2.13013 2.10743 2.08485 2.09090 2.10569 2.08569 2.09181 2.10353 2.08588 2.09375 2.10419 2.08502 2.09397 1.93954 1.94330 1.94489 1.86753 1.87960 1.88570 1.94508 1.93768 1.94286 1.88112 1.88539 1.86856 -1.55915 0.70151 2.94760 1.46415 -0.79178 -3.03769 3.00702 -1.18216 0.91146 1.13892 -3.05026 -0.95664 -1.07115 1.02286 3.11648 -0.79368 2.40099 0.50340 -2.68005 -3.09040 0.06024 -0.00496 -3.13751 3.08445 -0.05602 -0.00418 3.13854 3.11042 -0.02869 0.01343 -3.12568 -3.10053 0.03767 -0.00025 3.13796 0.00776 3.14023 3.13667 -0.01405 -0.00156 3.14070 -3.13031 0.01194 -1.17993 0.90014 3.00687 1.94869 -2.25442 -0.14770 -0.01646 3.12263 3.12502 -0.01907 0.00678 -3.13405 -3.13470 0.00765 3.03288 -1.15312 0.92672 -0.10882 1.98836 -2.21498 0.01046 -3.13948 -3.13229 0.00095 -0.00971 3.13733 3.13536 -0.00078 -0.00771 -3.14092 3.13321 0.00001 0.00647 -3.14060 -3.13589 0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="178">-0.00016 0.00020 -0.00008 0.00001 -0.00009 -0.00003 0.00000 0.00003 -0.00006 0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00006 0.00000 0.00003 -0.00001 0.00001 0.00002 -0.00001 -0.00027 -0.00001 0.00002 -0.00001 -0.00004 0.00004 0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00006 -0.00001 -0.00003 0.00002 0.00000 -0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00003 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="178">0.00006 0.00026 0.00004 -0.00004 -0.00001 0.00016 0.00002 0.00001 -0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00002 -0.00002 -0.00003 0.00005 0.00001 -0.00002 -0.00003 0.00003 -0.00003 -0.00002 0.00002 -0.00001 -0.00003 -0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00005 0.00003 -0.00013 0.00004 0.00012 0.00013 -0.00027 0.00039 -0.00038 -0.00002 0.00022 -0.00026 0.00004 0.00006 -0.00003 0.00006 0.00000 -0.00008 -0.00001 0.00008 -0.00006 -0.00003 0.00004 0.00004 -0.00008 -0.00007 0.00002 0.00004 -0.00007 0.00004 0.00002 0.00006 -0.00001 -0.00004 0.00002 0.00004 -0.00006 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00001 0.00002 0.00003 0.00003 0.00002 -0.00006 -0.00005 0.00045 0.00026 0.00040 -0.00061 -0.00046 -0.00056 0.00123 0.00125 0.00125 0.00120 0.00122 0.00122 0.00126 0.00128 0.00128 0.00163 0.00191 -0.00009 0.00011 0.00066 0.00053 0.00036 0.00023 -0.00038 -0.00032 -0.00011 -0.00006 0.00017 0.00044 -0.00003 0.00024 -0.00022 -0.00025 -0.00003 -0.00005 -0.00031 -0.00019 -0.00034 -0.00022 0.00004 0.00000 0.00007 0.00003 -0.00014 -0.00017 -0.00014 -0.00017 -0.00019 -0.00016 0.00010 -0.00017 0.00009 -0.00018 -0.00011 -0.00007 -0.00010 -0.00006 -0.00017 -0.00011 -0.00013 -0.00018 -0.00012 -0.00014 -0.00017 0.00002 -0.00022 -0.00004 0.00002 -0.00002 0.00004 0.00000 0.00020 0.00002 0.00025 0.00006 0.00005 0.00009 0.00001 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="178">-0.00040 0.00057 -0.00014 0.00000 -0.00015 0.00006 -0.00001 0.00008 -0.00005 0.00006 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00005 -0.00004 -0.00004 0.00000 0.00000 -0.00005 -0.00003 0.00000 -0.00002 0.00000 0.00005 -0.00001 0.00006 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00042 0.00016 0.00015 -0.00002 -0.00001 0.00009 0.00032 -0.00074 0.00000 0.00002 -0.00002 -0.00005 0.00008 -0.00002 0.00002 0.00006 -0.00007 -0.00001 -0.00007 0.00008 0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00009 0.00008 0.00000 -0.00005 0.00005 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00005 -0.00002 -0.00001 0.00001 0.00000 -0.00005 0.00007 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00005 -0.00003 0.00005 -0.00003 -0.00185 -0.00212 -0.00179 0.00031 0.00047 0.00038 0.00133 0.00137 0.00145 0.00174 0.00177 0.00186 0.00172 0.00175 0.00184 0.00097 0.00107 -0.00082 -0.00062 -0.00024 -0.00002 -0.00034 -0.00012 0.00013 0.00000 0.00022 0.00009 0.00051 0.00083 0.00029 0.00061 -0.00060 -0.00022 -0.00040 -0.00002 0.00021 -0.00002 0.00010 -0.00012 0.00003 -0.00007 0.00014 0.00004 -0.00068 -0.00065 -0.00062 -0.00079 -0.00076 -0.00073 -0.00005 -0.00037 -0.00020 -0.00052 -0.00007 0.00013 0.00009 0.00028 -0.00104 -0.00110 -0.00113 -0.00119 -0.00125 -0.00129 0.00002 -0.00017 0.00016 -0.00003 0.00027 0.00014 -0.00012 -0.00025 -0.00015 0.00004 -0.00005 0.00015 -0.00004 0.00009 -0.00024 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="178">-0.00034 0.00083 -0.00010 -0.00004 -0.00016 0.00022 0.00001 0.00010 -0.00006 0.00002 0.00002 -0.00002 0.00001 0.00003 -0.00006 0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00005 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00041 0.00011 0.00019 -0.00014 0.00003 0.00021 0.00045 -0.00101 0.00039 -0.00037 -0.00004 0.00017 -0.00017 0.00002 0.00008 0.00003 -0.00001 -0.00001 -0.00015 0.00006 0.00010 -0.00006 -0.00004 0.00005 -0.00001 -0.00005 -0.00007 0.00003 0.00003 -0.00004 0.00003 0.00001 0.00007 -0.00011 0.00004 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00004 0.00005 -0.00001 -0.00003 0.00001 0.00002 -0.00006 0.00005 0.00002 0.00001 -0.00003 0.00001 0.00003 -0.00001 0.00008 -0.00001 -0.00002 -0.00007 -0.00140 -0.00185 -0.00139 -0.00030 0.00001 -0.00018 0.00257 0.00262 0.00270 0.00295 0.00300 0.00308 0.00298 0.00303 0.00312 0.00261 0.00298 -0.00091 -0.00051 0.00041 0.00051 0.00001 0.00012 -0.00024 -0.00032 0.00011 0.00003 0.00069 0.00127 0.00026 0.00085 -0.00083 -0.00047 -0.00042 -0.00007 -0.00011 -0.00021 -0.00024 -0.00034 0.00007 -0.00007 0.00021 0.00006 -0.00082 -0.00081 -0.00075 -0.00096 -0.00095 -0.00089 0.00005 -0.00054 -0.00012 -0.00071 -0.00018 0.00005 -0.00001 0.00022 -0.00121 -0.00121 -0.00126 -0.00137 -0.00137 -0.00142 -0.00014 -0.00015 -0.00006 -0.00007 0.00029 0.00012 -0.00008 -0.00024 0.00005 0.00006 0.00020 0.00021 0.00001 0.00018 -0.00022 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="178">3.31248 3.30334 3.01324 3.48007 2.69837 2.69704 2.66708 2.66703 2.66648 2.66752 2.07864 2.07872 2.07704 2.68191 2.67914 2.87153 2.68231 2.67834 2.87118 2.06956 2.07090 2.66583 2.06690 2.66495 2.06688 2.67342 2.07150 2.67362 2.07128 2.07033 2.07044 2.09116 2.08898 2.08526 2.08515 2.09103 2.08916 1.83489 2.01896 1.73104 2.02670 1.72433 2.07985 2.17927 2.19471 2.13051 2.02468 2.12671 2.14711 2.00902 2.12628 1.89813 1.89720 1.89853 1.92314 1.92363 1.92266 2.07576 2.09363 2.11372 2.07762 2.09127 2.11429 2.08625 2.09141 2.10549 2.08535 2.09430 2.10353 2.06669 2.08640 2.13009 2.06716 2.08590 2.13013 2.10741 2.08487 2.09091 2.10568 2.08567 2.09184 2.10349 2.08593 2.09374 2.10415 2.08503 2.09399 1.93948 1.94336 1.94490 1.86754 1.87957 1.88571 1.94511 1.93767 1.94294 1.88111 1.88537 1.86849 -1.56055 0.69966 2.94621 1.46385 -0.79177 -3.03788 3.00959 -1.17954 0.91417 1.14186 -3.04727 -0.95356 -1.06816 1.02589 3.11960 -0.79107 2.40396 0.50249 -2.68055 -3.08999 0.06075 -0.00495 -3.13739 3.08421 -0.05634 -0.00407 3.13857 3.11111 -0.02742 0.01369 -3.12483 -3.10136 0.03720 -0.00067 3.13789 0.00766 3.14002 3.13642 -0.01440 -0.00149 3.14062 -3.13010 0.01201 -1.18075 0.89933 3.00611 1.94773 -2.25537 -0.14859 -0.01642 3.12209 3.12491 -0.01977 0.00661 -3.13399 -3.13471 0.00787 3.03167 -1.15433 0.92547 -0.11020 1.98699 -2.21640 0.01031 -3.13964 -3.13235 0.00088 -0.00942 3.13745 3.13529 -0.00103 -0.00766 -3.14086 3.13341 0.00022 0.00648 -3.14042 -3.13611 0.00017</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000266 0.000032 0.008276 0.002125</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">-5.739179e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 1 1 2 3 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">2 3 4 7 5 6 10 12 11 13 20 21 22 10 14 18 11 15 19 23 24 16 25 17 26 16 27 17 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.7531 1.7476 1.5946 1.8416 1.428 1.4271 1.4114 1.4113 1.4111 1.4116 1.1 1.1 1.0991 1.4192 1.4178 1.5195 1.4194 1.4173 1.5194 1.0952 1.0959 1.4107 1.0938 1.4102 1.0938 1.4147 1.0962 1.4148 1.0961 1.0956 1.0956 1.1066 1.1055 1.1035 1.1034 1.1065 1.1055</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">2 2 2 3 3 4 1 1 2 2 10 3 3 11 1 1 1 20 20 21 10 10 14 11 11 15 5 5 8 6 6 9 5 5 16 6 6 17 8 8 16 9 9 17 12 12 14 13 13 15 8 8 8 31 31 32 9 9 9 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 1 1 1 1 1 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">3 4 7 4 7 7 5 6 10 12 12 11 13 13 20 21 22 21 22 22 14 18 18 15 19 19 8 23 23 9 24 24 16 25 25 17 26 26 16 27 27 17 28 28 14 29 29 15 30 30 31 32 33 32 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">105.1551 115.6719 99.1708 116.1296 98.7954 119.1549 124.8372 125.8054 122.0465 116.027 121.8541 123.0104 115.1187 121.8261 108.7501 108.7002 108.7783 110.1884 110.224 110.1566 118.9269 119.9599 121.1091 119.0357 119.8215 121.1428 119.537 119.8271 120.6338 119.4842 119.9927 120.5229 118.4085 119.5481 122.0434 118.4383 119.5141 122.0473 120.747 119.4533 119.7997 120.6471 119.501 119.8519 120.5231 119.5124 119.9628 120.5609 119.4628 119.9755 111.1274 111.3431 111.4338 107.0018 107.693 108.0428 111.445 111.0209 111.3177 107.7801 108.0247 107.0607</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">3 4 7 2 4 7 2 2 2 3 3 3 4 4 4 1 1 1 1 2 2 12 12 2 2 10 10 3 3 13 13 3 3 11 11 14 14 18 18 10 10 18 18 10 10 10 14 14 14 15 15 19 19 11 11 19 19 11 11 11 15 15 15 5 5 25 25 6 6 26 26 8 8 27 27 9 9 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 5 5 6 6 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 10 10 10 10 14 14 14 14 18 18 18 18 18 18 11 11 11 11 15 15 15 15 19 19 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">5 5 5 6 6 6 20 21 22 20 21 22 20 21 22 10 12 11 13 8 23 8 23 16 25 16 25 9 24 9 24 17 26 17 26 5 23 5 23 16 27 16 27 31 32 33 31 32 33 6 24 6 24 17 28 17 28 34 35 36 34 35 36 14 29 14 29 15 30 15 30 12 29 12 29 13 30 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">-89.3327 40.1935 168.885 83.8897 -45.3659 -174.0469 172.2897 -67.7327 52.2231 65.2552 -174.7673 -54.8114 -61.3722 58.6054 178.5612 -45.4746 137.5664 28.8427 -153.5554 -177.0671 3.4514 -0.2844 -179.7659 176.726 -3.2096 -0.2394 179.825 178.214 -1.6437 0.7696 -179.0881 -177.6473 2.1585 -0.014 179.7917 0.4448 179.922 179.7177 -0.8051 -0.0894 179.9487 -179.3536 0.6844 -67.6051 51.5744 172.2808 111.6516 -129.1688 -8.4625 -0.9433 178.9136 179.0506 -1.0925 0.3886 -179.5676 -179.6052 0.4386 173.771 -66.069 53.0974 -6.2352 113.9247 -126.9088 0.5991 -179.8792 -179.467 0.0547 -0.5563 179.7558 179.6431 -0.0447 -0.4419 -179.9614 179.5199 0.0004 0.3709 -179.9429 -179.673</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="P"
                                 id="a1"
                                 x3="0.046242"
                                 y3="-1.549521"
                                 z3="0.480219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.48705"
                                 y3="-1.707128"
                                 z3="-0.131592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.697682"
                                 y3="-0.730442"
                                 z3="-0.824551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.198052"
                                 y3="-0.887566"
                                 z3="1.791822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.319185"
                                 y3="-0.58561"
                                 z3="-0.146484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.002081"
                                 y3="-0.263887"
                                 z3="-0.743277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.636342"
                                 y3="-3.284929"
                                 z3="0.290104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.424393"
                                 y3="1.299274"
                                 z3="0.853131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.851912"
                                 y3="0.843165"
                                 z3="0.323745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.485441"
                                 y3="0.258542"
                                 z3="0.952648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.537054"
                                 y3="0.354865"
                                 z3="0.389358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.050284"
                                 y3="-0.44173"
                                 z3="-1.335224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.725114"
                                 y3="-0.407595"
                                 z3="-1.938598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.170415"
                                 y3="1.461101"
                                 z3="-0.325351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.592891"
                                 y3="0.708496"
                                 z3="-0.862126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.981919"
                                 y3="0.593728"
                                 z3="-1.406652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.026038"
                                 y3="0.093063"
                                 z3="-1.98253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.620545"
                                 y3="2.219566"
                                 z3="2.012785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.44636"
                                 y3="1.519815"
                                 z3="1.514839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.73395"
                                 y3="-3.34231"
                                 z3="0.296279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.268637"
                                 y3="-3.92222"
                                 z3="1.108065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.284746"
                                 y3="-3.728392"
                                 z3="-0.654001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.905574"
                                 y3="0.12999"
                                 z3="1.871096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.952462"
                                 y3="0.47765"
                                 z3="1.307106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.882304"
                                 y3="-1.125194"
                                 z3="-2.162626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.260884"
                                 y3="-0.882185"
                                 z3="-2.798303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.898217"
                                 y3="2.264855"
                                 z3="-0.401462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.609501"
                                 y3="1.089482"
                                 z3="-0.913255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.566152"
                                 y3="0.729666"
                                 z3="-2.316929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.6069"
                                 y3="0.000842"
                                 z3="-2.900577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.015101"
                                 y3="1.677348"
                                 z3="2.885225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.668779"
                                 y3="2.675929"
                                 z3="2.324846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.317232"
                                 y3="3.039115"
                                 z3="1.796908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.543581"
                                 y3="1.525982"
                                 z3="1.49691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.115186"
                                 y3="2.56857"
                                 z3="1.569019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.139975"
                                 y3="1.040965"
                                 z3="2.456432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 17 O 3 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">259.13246099999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H17O3P/c1-12-6-4-8-14(10-12)17-19(3,16)18-15-9-5-7-13(2)11-15/h4-11H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,7,16,17,14,15,12,13,10,11,8,9,5,6,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,19.4/rA:36P4OOO1C3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s1;;;s5s8;s6s9;s5;s6;s8;s9;s12s14;s13s15;s8;s9;s7;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 1.658354 0.000000 1.672629 2.491418 0.000000 1.477001 2.685288 2.668281 0.000000 2.630043 1.396593 3.095519 3.191346 0.000000 2.641042 3.825067 1.387709 3.173361 4.374129 0.000000 1.842825 2.678820 2.787763 2.862622 4.026422 3.472724 0.000000 4.505553 3.709640 4.891407 4.334226 2.402811 5.868442 6.149918 0.000000 4.498061 5.934294 3.707289 4.301322 6.351768 2.405405 5.232799 7.309781 0.000000 3.146697 2.456872 3.777406 3.036266 1.395824 4.825655 4.768719 1.405225 6.395260 0.000000 3.136732 4.551551 2.456574 2.996910 4.975407 1.397109 4.107391 6.053581 1.404134 5.054902 0.000000 3.756529 2.343856 3.793599 4.530880 1.402965 5.090032 4.931195 2.821338 7.214114 2.458411 5.901448 0.000000 3.785634 4.764072 2.335768 4.531274 5.356147 1.404358 4.196324 6.965888 2.819977 5.996076 2.456846 5.806931 0.000000 5.243375 4.156401 5.361943 5.392788 2.765515 6.422613 6.782956 1.404121 8.072230 2.432811 6.835547 2.428024 7.324132 0.000000 5.250957 6.582902 4.152663 5.376380 7.068497 2.769829 5.738411 8.219974 1.404804 7.321110 2.432639 7.743705 2.427559 8.811928 0.000000 4.937599 3.625478 4.898054 5.467781 2.396570 6.081433 6.265085 2.432129 8.026544 2.813911 6.766071 1.394711 6.802199 1.398956 8.592849 0.000000 4.960039 6.087758 3.618982 5.464508 6.640295 2.399909 5.297710 8.062558 2.431435 7.144369 2.812733 7.125963 1.394630 8.473465 1.398351 8.044232 0.000000 5.477235 4.956721 5.949799 4.927959 3.771603 6.736270 7.168555 1.493389 7.783633 2.501593 6.635409 4.314726 7.923559 2.518830 8.832269 3.803484 8.885651 0.000000 5.463726 6.951924 4.958729 4.890841 7.277734 3.775603 6.253141 7.901598 1.493295 7.068008 2.503850 8.256524 4.313215 8.811274 2.515884 8.968201 3.800511 8.112494 0.000000 2.469066 3.637545 3.025222 3.259049 4.921721 3.260254 1.099124 6.961529 4.690919 5.585715 3.784540 5.827869 3.819638 7.636800 5.091608 7.145875 4.716824 7.908949 5.699326 0.000000 2.464417 3.086393 3.755866 3.111532 4.404961 4.451482 1.100185 6.400583 6.013644 5.008779 4.894457 5.394322 5.260135 7.123202 6.635085 6.692146 6.308117 7.325694 6.872742 1.772691 0.000000 2.467958 2.738189 3.031057 3.749648 4.112798 3.867817 1.100733 6.427020 5.880459 5.113795 4.778543 4.731663 4.316628 6.847431 6.187843 6.119774 5.510515 7.598766 7.040353 1.775467 1.772768 0.000000 2.926582 2.749713 3.844970 2.338150 2.180318 4.718035 4.541205 2.170320 6.004295 1.093763 4.688610 3.452204 6.020468 3.424287 7.073558 3.907671 7.073600 2.706941 6.511958 5.270963 4.661525 5.104971 0.000000 2.902902 4.321267 2.752802 2.275240 4.635775 2.180919 4.113814 5.458180 2.169910 4.457424 1.095028 5.731896 3.451847 6.412621 3.425014 6.526472 3.907599 5.881383 2.710865 3.957476 4.715267 4.931329 3.914511 0.000000 3.967501 2.531893 3.842209 5.018239 2.161731 5.158839 4.802209 3.907262 7.443530 3.431786 6.170303 1.086248 5.657585 3.423993 7.805912 2.176084 7.017248 5.400600 8.615633 5.680811 5.333779 4.368386 4.335943 6.163044 0.000000 4.012316 4.673210 2.522365 5.032351 5.300673 2.161574 4.236812 7.100289 3.905814 6.156175 3.430415 5.526582 1.086203 7.277918 3.423055 6.564115 2.175399 8.207231 5.398991 3.988272 5.335782 4.074806 6.339334 4.335742 5.188017 0.000000 6.306703 5.242665 6.361202 6.381239 3.852476 7.357003 7.868272 2.162986 8.894486 3.417659 7.717300 3.407693 8.223135 1.086972 9.628894 2.154687 9.319806 2.731865 9.568094 8.712794 8.200911 7.927540 4.321814 7.283207 4.319495 8.179330 0.000000 6.313157 7.667663 5.238889 6.364742 8.139898 3.856680 6.731705 9.207354 2.163322 8.348661 3.417074 8.804234 3.407676 9.804616 1.086858 9.616889 2.154891 9.748464 2.726486 6.010295 7.597876 7.185551 8.071529 4.321837 8.864337 4.319041 10.585630 0.000000 5.856015 4.493833 5.662778 6.495761 3.389638 6.826801 7.069621 3.417213 8.823256 3.904030 7.610519 2.152619 7.389117 2.158237 9.273886 1.090143 8.622228 4.675510 9.825078 7.943622 7.532982 6.794911 4.997784 7.462538 2.509912 7.031231 2.477112 10.278311 0.000000 5.884982 6.908015 4.486273 6.499678 7.476604 3.392507 6.061523 8.959794 3.416982 8.075584 3.902982 7.828069 2.152520 9.263121 2.157835 8.737914 1.090282 9.836397 4.672146 5.445218 7.090850 6.134762 8.074519 4.997798 7.609251 2.508782 10.085563 2.477861 9.220451 0.000000 5.717626 5.191041 6.462988 5.052224 4.145886 7.289780 7.279751 2.149717 8.315464 2.843892 7.135058 4.820120 8.546739 3.221596 9.438159 4.426685 9.532309 1.100376 8.573161 8.059230 7.270754 7.761239 2.805865 6.288207 5.883729 8.845433 3.453602 10.363735 5.316405 10.517846 0.000000 5.350553 5.161566 5.731939 4.604490 4.106985 6.314494 7.113074 2.152226 7.062779 2.785732 6.019481 4.823013 7.535195 3.279369 8.170645 4.470344 8.369305 1.100685 7.253821 7.727762 7.324243 7.655858 2.696326 5.217671 5.884856 7.950372 3.545720 9.029509 5.379037 9.348617 1.767419 0.000000 6.467546 5.852851 6.799336 5.983865 4.572482 7.569417 8.173242 2.171387 8.586461 3.435087 7.494507 4.850947 8.684956 2.648710 9.586060 4.044150 9.621514 1.097104 8.898785 8.921394 8.364501 8.543085 3.779498 6.790440 5.922702 8.931079 2.402052 10.473112 4.724317 10.532692 1.769216 1.768621 0.000000 6.380683 7.907894 5.827810 5.872552 8.305580 4.556785 6.977266 8.993909 2.168940 8.146645 3.411362 9.259989 4.846152 9.883651 2.671544 10.001746 4.057425 9.204803 1.097385 6.297227 7.593362 7.738877 7.588064 3.745819 9.561196 5.918127 10.638651 2.450260 10.834491 4.747770 9.660162 8.333709 9.980742 0.000000 5.890710 7.249739 5.319022 5.228619 7.368374 4.223119 6.928306 7.679118 2.144072 7.020286 2.963544 8.297017 4.805542 8.571249 3.098152 8.849730 4.330079 7.756305 1.101135 6.498358 7.559019 7.698430 6.502882 3.019589 8.748367 5.866826 9.231277 3.253054 9.687507 5.178059 8.284216 6.826784 8.448610 1.769887 0.000000 5.232082 6.775935 5.074654 4.438434 7.151340 4.063418 5.973423 7.736728 2.161124 6.838837 2.704234 8.262861 4.839054 8.773677 3.365783 9.004921 4.540472 7.862035 1.099894 5.446863 6.437279 6.876362 6.141755 2.534460 8.679882 5.902688 9.557948 3.676500 9.933707 5.476990 8.191100 7.003539 8.715040 1.768059 1.766831 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5747546 0.1898491 0.1773321</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">36  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="232">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232</array>
                     <array dataType="xsd:string"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-107.7355 -109.1356 -116.5523</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.0571 0.0212 4.6102</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.4056 2.0056 -5.4112 -5.0571 0.0212 4.6102</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">6.9168 6.7882 -29.0544 -9.9076 60.7090 -14.4520 -13.8200 13.1984 10.5726 1.5915</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6082.3328 -1392.7206 -1140.1339 114.6235 196.7931 78.1726 -127.7068 152.3452 -85.1985 -1282.9088 -1134.3194 -442.8134 -16.3651 68.6579 37.3946</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="0.141363"
                                 y3="-2.434608"
                                 z3="0.642902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.296479"
                                 y3="-1.920438"
                                 z3="-0.218196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.464261"
                                 y3="-2.141304"
                                 z3="-0.46076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.311866"
                                 y3="-1.847006"
                                 z3="2.115443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.833058"
                                 y3="-0.597328"
                                 z3="-0.192911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.139384"
                                 y3="-0.897269"
                                 z3="-0.64296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.016101"
                                 y3="-4.255398"
                                 z3="0.416165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.571402"
                                 y3="1.417815"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.982451"
                                 y3="1.264517"
                                 z3="0.127347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.973885"
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                                 z3="1.007855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 y3="0.067889"
                                 z3="0.379107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.276395"
                                 y3="-0.085108"
                                 z3="-1.430967">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.72912"
                                 y3="-0.715873"
                                 z3="-1.912547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.0225"
                                 y3="1.937449"
                                 z3="-0.259918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.581203"
                                 y3="1.452505"
                                 z3="-1.14347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.879837"
                                 y3="1.189862"
                                 z3="-1.452453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.457529"
                                 y3="0.467744"
                                 z3="-2.151756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.733643"
                                 y3="2.207516"
                                 z3="2.267702">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a19"
                                 x3="3.100629"
                                 y3="2.318492"
                                 z3="1.215305">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.8993"
                                 y3="-4.738523"
                                 z3="0.788371">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a21"
                                 x3="-0.889343"
                                 y3="-4.607427"
                                 z3="0.984994">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.150063"
                                 y3="-4.468437"
                                 z3="-0.653756">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="-1.614475"
                                 y3="-0.297027"
                                 z3="1.949743">
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                              </property>
                           </atom>
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                                 id="a24"
                                 x3="1.804104"
                                 y3="-0.110584"
                                 z3="1.358746">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-2.145737"
                                 y3="-0.680671"
                                 z3="-2.33902">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="2.613182"
                                 y3="-1.49033"
                                 z3="-2.676139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.486096"
                                 y3="2.930289"
                                 z3="-0.29151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.145542"
                                 y3="2.370545"
                                 z3="-1.343755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.232409"
                                 y3="1.60412"
                                 z3="-2.403429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.925659"
                                 y3="0.624035"
                                 z3="-3.12994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.467435"
                                 y3="1.725523"
                                 z3="2.941338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.779724"
                                 y3="2.272756"
                                 z3="2.8225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.084645"
                                 y3="3.234724"
                                 z3="2.06942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.777363"
                                 y3="3.135999"
                                 z3="0.913215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.114172"
                                 y3="2.763968"
                                 z3="1.445209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.487371"
                                 y3="1.884032"
                                 z3="2.155462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 17 O 3 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">259.13246099999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H17O3P/c1-12-6-4-8-14(10-12)17-19(3,16)18-15-9-5-7-13(2)11-15/h4-11H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,7,16,17,14,15,12,13,10,11,8,9,5,6,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,19.4/rA:36P4OOO1C3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s1;;;s5s8;s6s9;s5;s6;s8;s9;s12s14;s13s15;s8;s9;s7;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 1.753069 0.000000 1.747614 2.780162 0.000000 1.594592 2.835143 2.837507 0.000000 2.823566 1.427998 3.650742 3.389821 0.000000 2.830007 3.610049 1.427099 3.442471 4.009090 0.000000 1.841596 2.737484 2.725777 2.965714 4.129623 4.128545 0.000000 4.723735 3.768851 5.570344 4.501364 2.445585 5.493999 6.247595 0.000000 4.692665 5.345333 3.774969 4.556986 5.172829 2.444883 6.288417 5.620964 0.000000 3.345005 2.483924 4.374971 3.219213 1.411353 4.549857 4.839650 1.419187 5.160015 0.000000 3.290596 4.119593 2.494366 3.237845 4.187718 1.411070 4.886786 5.053920 1.419417 4.282487 0.000000 3.958111 2.408212 4.377413 4.730793 1.411276 4.558471 5.090397 2.856038 5.648476 2.466983 4.888182 0.000000 4.022543 4.530701 2.395706 4.831902 4.876953 1.411575 5.048502 6.404143 2.854346 5.600352 2.466662 5.068033 0.000000 5.471745 4.226604 6.066925 5.575161 2.800777 5.901473 6.917143 1.417771 6.054936 2.443487 5.641512 2.453317 6.546177 0.000000 5.489378 6.002054 4.226464 5.674138 5.866822 2.801926 6.924825 6.508721 1.417328 6.101963 2.444671 6.062866 2.453444 6.680174 0.000000 5.162843 3.701943 5.563389 5.669163 2.424096 5.495813 6.429897 2.462172 6.071882 2.827607 5.572173 1.410727 5.941709 1.414701 6.473753 0.000000 5.218306 5.660624 3.693199 5.784657 5.741234 2.424301 6.400655 6.859770 2.460662 6.292606 2.827561 5.805434 1.410231 6.908680 1.414811 6.416594 0.000000 5.696925 5.028433 6.631677 5.073209 3.838335 6.469778 7.251378 1.519536 6.176091 2.544990 5.753131 4.375540 7.474120 2.558366 7.216884 3.859604 7.803143 0.000000 5.628220 6.273597 5.037527 5.093016 5.901385 3.836438 7.319061 5.747929 1.519369 5.529872 2.543265 6.456967 4.373654 6.309848 2.558262 6.645051 3.858724 5.929468 0.000000 2.429743 3.711633 2.936845 3.235286 5.057489 4.282727 1.099957 7.069856 6.388502 5.658108 5.012514 6.055144 5.179277 7.813323 7.018079 7.378951 6.503391 7.977102 7.404700 0.000000 2.429099 2.972092 3.702892 3.215702 4.284735 5.058526 1.100019 6.255629 7.085624 4.860869 5.670530 5.311511 6.052536 6.995395 7.825529 6.596345 7.381859 7.175669 7.996328 1.804186 0.000000 2.429549 2.827769 2.838808 3.841060 4.246215 4.242042 1.099119 6.571066 6.579477 5.219267 5.240399 4.933449 4.894484 7.031456 7.015676 6.332924 6.294808 7.731633 7.753888 1.803840 1.803151 0.000000 3.059421 2.727003 4.323251 2.478039 2.174609 4.601506 4.536007 2.190307 5.185680 1.095176 4.198214 3.451413 5.827481 3.443547 6.294752 3.922616 6.567526 2.761589 5.441741 5.233998 4.476170 5.130630 0.000000 2.945883 3.921216 2.747712 2.411332 3.984157 2.176721 4.623968 4.650244 2.189920 3.801923 1.095885 4.943038 3.453026 5.487314 3.444185 5.615452 3.923252 5.175997 2.757166 4.749928 5.255087 5.182645 3.474295 0.000000 4.147165 2.599260 4.323585 5.219423 2.170369 4.613652 4.990497 3.949494 6.013737 3.448141 5.232045 1.093768 4.893602 3.456289 6.227167 2.196315 5.722806 5.468926 7.010888 5.959780 5.295942 4.601086 4.338538 5.440562 0.000000 4.244712 4.638095 2.579087 5.327526 5.170390 2.170259 4.911321 6.978691 3.947794 6.102559 3.447622 5.237658 1.093754 7.024863 3.456359 6.233305 2.195895 8.167262 5.466998 5.048859 5.948770 4.538135 6.379329 4.340346 4.839060 0.000000 6.543218 5.322532 7.089127 6.560524 3.896964 6.813202 8.010977 2.177183 6.692707 3.436854 6.456045 3.443015 7.385876 1.096198 7.270240 2.178170 7.598590 2.763720 6.784521 8.899916 8.074016 8.124129 4.352212 6.321113 4.362097 7.901235 0.000000 6.562755 7.021041 5.322192 6.667147 6.773210 3.897998 8.019957 7.171006 2.177204 6.927747 3.437912 6.875980 3.443218 7.262445 1.096080 7.124730 2.178733 7.771254 2.764660 8.100796 8.914327 8.105553 7.151285 4.352223 7.062624 4.362308 7.724146 0.000000 6.080608 4.576634 6.313546 6.700176 3.419203 6.181614 7.254564 3.452096 6.718977 3.923169 6.347287 2.170976 6.415852 2.179406 6.930786 1.095569 6.790432 4.736277 7.328911 8.215091 7.453501 7.031227 5.018185 6.516183 2.530865 6.619738 2.506648 7.492963 0.000000 6.157153 6.497947 4.564001 6.832246 6.578806 3.419096 7.205636 7.728567 3.451054 7.222824 3.923185 6.469533 2.170047 7.631447 2.179696 7.031991 1.095635 8.717124 4.736351 7.298564 8.214932 6.976837 7.572623 5.018861 6.260164 2.529638 8.264962 2.507808 7.261290 0.000000 5.967657 5.290439 7.130796 5.265755 4.229697 7.152807 7.352525 2.178467 7.052099 2.917537 6.491230 4.879961 8.241232 3.238969 8.151287 4.465154 8.687735 1.106595 6.816910 8.092437 7.111969 7.892705 2.916750 5.802156 5.951373 8.880972 3.450089 8.759880 5.351309 9.629721 0.000000 5.531772 5.202138 6.386482 4.674089 4.163283 6.117015 7.177576 2.180303 5.564055 2.813963 5.211999 4.888578 7.189037 3.340393 6.718725 4.545122 7.445140 1.105451 5.138386 7.776431 7.176776 7.757824 2.718970 4.546065 5.958019 7.980819 3.611249 7.244034 5.465136 8.408402 1.778189 0.000000 6.677081 5.916623 7.483050 6.112477 4.622686 7.191721 8.261425 2.179941 6.668059 3.463340 6.439697 4.891550 8.078561 2.666946 7.611340 4.077622 8.262842 1.103483 6.310832 9.004753 8.215513 8.681368 3.827400 5.966239 5.970445 8.792707 2.414091 8.041901 4.763096 9.110072 1.784505 1.787549 0.000000 6.657720 7.252002 5.923528 6.187517 6.829208 4.622976 8.322871 6.577492 2.179890 6.489739 3.463485 7.246979 4.890876 7.003635 2.665068 7.328175 4.076264 6.714903 1.103425 8.384923 9.041236 8.701007 6.475491 3.825252 7.760613 5.970067 7.365563 2.411512 7.904663 4.762254 7.654399 5.939005 6.959433 0.000000 5.617906 6.028526 5.302527 4.995858 5.437129 4.214943 7.407327 4.897292 2.176929 4.882293 2.902962 5.972160 4.874626 5.475034 3.251672 5.984512 4.473859 4.948480 1.106526 7.628547 7.973102 7.863847 4.850470 2.892520 6.658285 5.944205 5.865736 3.472688 6.689036 5.365891 5.871210 4.159405 5.257276 1.785393 0.000000 5.668709 6.556940 5.209695 4.899599 6.322892 4.169397 7.279564 6.189393 2.179907 5.849440 2.820641 7.068308 4.887039 6.943726 3.328359 7.351208 4.534192 6.230430 1.105541 7.240531 7.916100 7.840694 5.552312 2.728852 7.649181 5.957759 7.464017 3.593662 8.125102 5.451162 7.000860 5.323375 6.709930 1.787372 1.778882 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3753473 0.2693395 0.2077166</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= 221 221 221 221 221 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 11628 NPrTT= 58419 LenC2= 10438 LenP2D= 32619.</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= 232 RedAO= T EigKep= 8.07D-04 NBF= 232</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 224 225 225 225 225 MxSgAt= 36 MxSgA2= 36.</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">-1146.99350591102</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.90981563000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.083690281020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.22793570624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.318120076241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.65768748410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.570248222142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.53055689279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.872869408686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.55767498573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027118092946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.56254131608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004866330352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.56281931672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000278000632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.56285542619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036109476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.56286020824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004782049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.56269205884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000168149399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.56269216351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000104667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.56269271935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000555839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.56269298288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000263529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.56269304055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.56269304303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.56269304319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.56269304320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.56269304322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1147.56269304</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.143833744823e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.782404667243e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.945504039156e+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=371777336.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      182878 IEndB=      182878 NGot=   939524096 MDV=   574071313</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   574071313 LenY=   574017048</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=  27028 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">5.00509391e-01 -2.68603124e-01 -2.13873731e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">15 8 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002354287 -0.082437503 -0.072641687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016107235 -0.014467122 -0.003583888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005779383 0.008787831 -0.017695407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013935879 0.052712688 0.112748578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015098999 -0.001705415 -0.011447756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010565149 0.005167372 -0.016214526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003701347 -0.012347717 0.000770978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002405548 0.005238179 -0.000110169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006038446 -0.000697293 0.001549909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001354809 0.000558768 0.005083723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002200457 0.003196892 0.006184186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000559137 0.001347489 0.000312111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001186201 0.001005576 0.000218388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002362635 0.003488803 0.000894124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003857762 0.001850283 0.001133026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006327602 0.000712974 -0.011470551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006509547 -0.001474760 -0.011613065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000313902 0.007279032 0.010600746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003486099 0.005926629 0.011226236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002411185 0.004262249 0.001097456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002230538 0.002813922 0.002966491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002433808 0.005396279 -0.001558721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000141042 -0.001497673 -0.000688190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000566994 -0.001064319 -0.001598709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001477734 -0.003551770 -0.002609315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003068273 -0.002385279 -0.003035660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003803394 0.004671203 0.000583892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005664595 0.002277530 0.000621555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002103494 0.000490683 -0.003379041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002110859 -0.000471700 -0.003331372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001214859 -0.001650748 0.003892078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003100558 0.001213381 0.001650790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003037916 0.002270775 -0.002362151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004162889 0.000078127 -0.001779422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000717588 0.004372449 0.001053090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001726626 -0.001367816 0.002532271</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.112748578</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016896876</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">-1147.59424421993</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.59453283312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000288613197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.59453174417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001088958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.59453431607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002571905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.59451999051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000014325564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.59451922124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000769271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.59452049122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001269981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.59452072774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000236520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.59452083402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000106285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.59452083744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.59452083766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.59452083765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-1147.59452084</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.142433804755e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.765382783969e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.938014203007e+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=371777336.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      182878 IEndB=      182878 NGot=   939524096 MDV=   574071313</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   574071313 LenY=   574017048</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=  27028 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="232">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232</array>
                     <array dataType="xsd:string" dictRef="x:label" size="232">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="232">-76.504647 -18.804655 -18.803333 -18.751771 -9.969398 -9.968846 -9.929183 -9.918450 -9.917214 -9.908437 -9.907589 -9.905289 -9.904194 -9.901453 -9.901049 -9.899588 -9.899399 -9.891449 -9.889790 -6.474735 -4.692223 -4.691443 -4.688709 -0.979257 -0.950724 -0.887282 -0.778645 -0.775681 -0.713457 -0.699011 -0.695047 -0.669737 -0.667535 -0.622696 -0.621232 -0.585908 -0.557531 -0.538009 -0.529948 -0.505814 -0.482077 -0.449990 -0.444066 -0.430635 -0.424994 -0.419883 -0.401334 -0.397925 -0.392677 -0.382365 -0.378866 -0.372894 -0.371518 -0.366511 -0.365336 -0.353835 -0.350818 -0.344344 -0.340405 -0.329537 -0.320539 -0.307537 -0.306558 -0.301258 -0.299841 -0.286428 -0.281316 -0.245625 -0.242523 -0.221785 -0.218134 -0.212761 -0.200685 -0.059739 -0.038052 -0.035524 -0.025586 -0.024882 0.001973 0.027926 0.052183 0.087771 0.094752 0.099979 0.100293 0.101969 0.106632 0.109063 0.133508 0.136060 0.140143 0.142146 0.149448 0.150568 0.157375 0.159207 0.159811 0.168785 0.170396 0.172934 0.181771 0.184022 0.185432 0.194980 0.212089 0.225018 0.228554 0.231634 0.237823 0.244322 0.246161 0.252722 0.258521 0.260961 0.265664 0.270750 0.279435 0.286990 0.305046 0.311068 0.317419 0.321895 0.338404 0.342593 0.348569 0.353950 0.363794 0.366587 0.370004 0.373866 0.375855 0.384342 0.396773 0.398204 0.404410 0.409215 0.411021 0.417602 0.420657 0.425888 0.429815 0.432836 0.439366 0.459752 0.471978 0.479794 0.484502 0.496657 0.517641 0.527359 0.532356 0.542150 0.565878 0.578372 0.605608 0.618873 0.625935 0.627570 0.635638 0.644198 0.652192 0.663537 0.684112 0.699860 0.719385 0.725491 0.733822 0.737145 0.779447 0.808682 0.821031 0.852761 0.875454 0.885116 0.890422 0.902790 0.911678 0.922915 0.939459 0.941325 0.946373 0.980292 0.990049 1.031327 1.036210 1.046202 1.063133 1.067925 1.072355 1.073527 1.085851 1.088174 1.091147 1.114290 1.137997 1.160227 1.164985 1.187233 1.243713 1.250741 1.271326 1.280544 1.332361 1.341761 1.456012 1.463784 1.509544 1.706943 1.732945 4.675458 4.693002 4.776818 6.262882 22.281463 22.288715 22.529477 22.536994 22.546851 22.555200 22.559846 22.627304 22.629437 22.658450 22.660545 22.685522 22.692192 22.780199 22.785551 41.466508 41.532821 41.543042 166.627100</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="232">106.133028 29.116396 29.116606 29.119067 15.957606 15.957596 15.953475 15.956683 15.956606 15.956078 15.956116 15.954718 15.954731 15.955194 15.953534 15.955100 15.953450 15.956059 15.956030 15.607941 14.674640 14.672070 14.675215 2.519142 2.659924 2.810415 1.548440 1.547622 1.667045 1.557215 1.539140 1.742667 1.667935 1.491948 1.486710 1.879616 1.655093 1.476906 1.578181 1.711604 1.552747 1.217475 1.210936 1.610496 1.401921 1.354657 1.487104 1.124387 1.419960 1.313153 1.570983 0.980877 1.002776 1.271455 1.273876 1.575049 1.552616 1.269241 1.350689 1.597203 1.513996 1.494906 1.471005 1.539942 1.689019 1.514965 1.993219 2.177405 2.308850 1.228963 1.194594 1.371783 1.593113 2.740730 1.477403 1.404564 1.619213 1.984613 2.694127 2.173905 1.985717 1.479874 1.510447 1.642761 1.123834 1.451146 1.255576 1.111450 1.524072 1.298119 1.302672 1.345393 1.325775 1.162830 1.326340 1.295769 1.184988 1.280895 1.204603 1.251693 1.083649 1.148246 1.479053 1.794307 1.174207 1.209362 1.104432 1.129038 1.422423 1.290457 1.253244 1.394607 1.287467 1.459085 1.538908 1.465285 1.310420 1.326975 1.441194 1.376962 1.350494 1.396366 1.737490 1.590423 2.067142 1.520048 1.828750 1.773027 1.924373 1.833503 1.885485 2.010464 1.586323 1.786240 1.804434 1.668540 1.914253 2.056833 2.015039 2.074076 2.004637 2.171782 2.099407 1.718620 1.925505 2.115730 2.186593 2.218050 2.168973 2.046752 2.061822 1.970070 2.232801 2.076651 2.403519 2.536952 3.243316 3.244139 2.234965 2.452681 2.287621 1.970944 2.106344 2.414876 2.708846 2.643618 2.329602 2.231776 2.776780 2.664664 2.716207 2.739716 2.845114 2.974798 3.035667 2.952719 2.840025 2.923738 2.970735 2.915707 2.994552 3.043558 2.929796 2.732514 2.984194 2.809713 2.714220 2.643874 2.634376 2.718807 2.629522 2.654458 2.782588 2.873561 2.929951 2.709169 2.762041 3.112767 2.723410 2.629375 2.602021 2.642733 2.826490 2.762787 3.017738 2.941957 4.723941 5.321751 5.387062 11.464872 11.479443 11.502688 25.472172 57.408249 57.408730 57.405631 57.406676 57.398387 57.407772 57.409743 57.397201 57.397126 57.387567 57.387832 57.397053 57.398033 57.382520 57.383390 105.850417 105.842770 105.842449 431.471096</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.142433804755D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8237.299S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-10T04:40:43.000+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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">P O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">1.266546 -0.543614 -0.528758 -0.612824 0.389606 0.341199 -0.893689 0.511269 0.507297 -0.483121 -0.496444 -0.409106 -0.412762 -0.468108 -0.448234 -0.177046 -0.178932 -0.820014 -0.819871 0.269130 0.279941 0.278425 0.295538 0.305541 0.259068 0.261600 0.239124 0.240005 0.228934 0.229795 0.234389 0.234446 0.224275 0.224344 0.238969 0.233085</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="68">-9.96885 -9.92918 -9.91845 -9.91721 -9.90844 -9.90759 -9.90529 -9.90419 -9.90145 -9.90105 -9.89959 -9.89940 -9.89145 -9.88979 -6.47473 -4.69222 -4.69144 -4.68871 -0.97926 -0.95072 -0.88728 -0.77864 -0.77568 -0.71346 -0.69901 -0.69505 -0.66974 -0.66754 -0.62270 -0.62123 -0.58591 -0.55753 -0.53801 -0.52995 -0.50581 -0.48208 -0.44999 -0.44407 -0.43063 -0.42499 -0.41988 -0.40133 -0.39792 -0.39268 -0.38236 -0.37887 -0.37289 -0.37152 -0.36651 -0.36534 -0.35383 -0.35082 -0.34434 -0.34041 -0.32954 -0.32054 -0.30754 -0.30656 -0.30126 -0.29984 -0.28643 -0.28132 -0.24563 -0.24252 -0.22178 -0.21813 -0.21276 -0.20068</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="159">-0.05974 -0.03805 -0.03552 -0.02559 -0.02488 0.00197 0.02793 0.05218 0.08777 0.09475 0.09998 0.10029 0.10197 0.10663 0.10906 0.13351 0.13606 0.14014 0.14215 0.14945 0.15057 0.15737 0.15921 0.15981 0.16879 0.17040 0.17293 0.18177 0.18402 0.18543 0.19498 0.21209 0.22502 0.22855 0.23163 0.23782 0.24432 0.24616 0.25272 0.25852 0.26096 0.26566 0.27075 0.27943 0.28699 0.30505 0.31107 0.31742 0.32190 0.33840 0.34259 0.34857 0.35395 0.36379 0.36659 0.37000 0.37387 0.37585 0.38434 0.39677 0.39820 0.40441 0.40922 0.41102 0.41760 0.42066 0.42589 0.42981 0.43284 0.43937 0.45975 0.47198 0.47979 0.48450 0.49666 0.51764 0.52736 0.53236 0.54215 0.56588 0.57837 0.60561 0.61887 0.62594 0.62757 0.63564 0.64420 0.65219 0.66354 0.68411 0.69986 0.71938 0.72549 0.73382 0.73715 0.77945 0.80868 0.82103 0.85276 0.87545 0.88512 0.89042 0.90279 0.91168 0.92292 0.93946 0.94132 0.94637 0.98029 0.99005 1.03133 1.03621 1.04620 1.06313 1.06792 1.07235 1.07353 1.08585 1.08817 1.09115 1.11429 1.13800 1.16023 1.16499 1.18723 1.24371 1.25074 1.27133 1.28054 1.33236 1.34176 1.45601 1.46378 1.50954 1.70694 1.73295 4.67546 4.69300 4.77682 6.26288 22.28146 22.28872 22.52948 22.53699 22.54685 22.55520 22.55985 22.62730 22.62944 22.65845 22.66054 22.68552 22.69219 22.78020 22.78555 41.46651 41.53282 41.54304 166.62710</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="232">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  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>
                        </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="232">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="232">1   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="232">0.74230 1.22722 0.95519 1.02558 1.04993 0.31003 1.82544 1.83293 1.82952 0.16704 0.16409 0.16545 0.49795 0.60655 0.55254 0.31391 0.33585 0.17774 1.13238 0.85937 0.93549 0.95406 1.09061 1.07554 1.25048 0.40047 0.34569 0.49822 1.13237 0.85938 0.93442 0.95599 1.10938 1.10415 1.20604 0.39147 0.37540 0.47440 1.13271 0.85908 0.96221 1.02378 1.18261 1.17369 0.95735 0.48432 0.48183 0.35441 1.17449 0.81402 0.77441 0.31001 0.81406 0.73955 0.96450 0.16803 -0.00961 -0.13268 1.17449 0.81402 0.77596 0.30132 0.80759 0.76318 0.94681 0.12830 0.01178 -0.11049 1.17414 0.81437 0.72115 0.79796 0.95950 0.84403 0.96378 0.22118 0.15245 0.22197 1.17444 0.81404 0.76024 0.38531 0.78020 0.87972 0.90476 0.11846 -0.14800 -0.14921 1.17444 0.81402 0.76021 0.38762 0.79691 0.87335 0.89368 0.06735 -0.11624 -0.13745 1.17433 0.81401 0.74698 0.57421 0.81399 0.89600 0.92550 0.21347 0.11224 0.20657 1.17432 0.81401 0.74567 0.57985 0.83285 0.88386 0.92311 0.20706 0.09261 0.22408 1.17436 0.81411 0.75119 0.55352 0.80933 0.89852 0.91624 0.20541 0.12501 0.14659 1.17435 0.81412 0.75025 0.55257 0.82458 0.90600 0.89598 0.18964 0.15161 0.13926 1.17439 0.81409 0.75110 0.55414 0.80350 0.90590 0.90346 0.24329 0.21692 0.07532 1.17439 0.81409 0.75064 0.55494 0.82242 0.89976 0.89221 0.23552 0.21033 0.09371 1.17442 0.81416 0.75725 0.51025 0.78606 0.88463 0.93150 0.20522 0.02142 0.09638 1.17442 0.81416 0.75731 0.50949 0.80421 0.87926 0.91838 0.18892 0.00294 0.13229 1.17419 0.81432 0.72349 0.73338 0.92754 0.91238 0.89130 0.23292 0.21696 0.17698 1.17419 0.81432 0.72351 0.73335 0.92815 0.89939 0.90383 0.23621 0.19439 0.19748 0.49944 0.22409 0.49959 0.22546 0.49890 0.21826 0.50725 0.20311 0.50628 0.20084 0.51146 0.23553 0.51167 0.23556 0.51624 0.25153 0.51629 0.25149 0.51578 0.25720 0.51588 0.25732 0.50729 0.25723 0.50808 0.25991 0.51115 0.26756 0.51127 0.26789 0.50715 0.25770 0.50808 0.25846</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">P O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">1.220724 -0.542315 -0.542996 -0.611985 0.383236 0.387040 -0.870509 0.480026 0.486119 -0.477300 -0.477401 -0.394290 -0.398358 -0.442120 -0.448004 -0.181283 -0.181359 -0.803479 -0.804817 0.276466 0.274949 0.282847 0.289643 0.292884 0.253010 0.252764 0.232226 0.232218 0.227016 0.226805 0.235486 0.232010 0.221283 0.220845 0.235153 0.233465</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.37600692e-01 1.06412029e-01 -4.45631247e-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">-0.3497 0.2705 -1.1327</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2159</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-119.8243 -100.7239 -116.8495</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.8383 -2.8780 3.5683</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.3584 11.7420 -4.3836 0.8383 -2.8780 3.5683</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-60.2633 26.3721 -49.0072 -25.4983 68.7241 -12.7916 -23.6328 43.4559 4.2916 1.8918</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4199.7311 -2343.5351 -1272.6932 131.4354 229.4493 83.9150 -60.5636 224.7143 38.3364 -1045.4021 -783.2733 -671.9574 -29.0365 81.2811 27.3191</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">-1147.5945208</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.828E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.42E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-5.4707573,8.7298641,-3.2591068,0.623288,-2.1396902,2.6529501</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H17O3P1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1376007 0.106412 -0.4456312</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="0.14136319"
                        y3="-2.43460844"
                        z3="0.64290193">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000311901 0.000045305 0.000231300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000138334 0.000064232 0.000018724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000148641 -0.000004894 -0.000245181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000023772 0.000003253 -0.000083786</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000064402 -0.000099989 0.000038322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000039175 0.000025536 0.000115010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000005612 -0.000001724 0.000018819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000001583 -0.000029531 -0.000012468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000017947 -0.000021689 -0.000017721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000024337 0.000004493 0.000013237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000024574 0.000003341 -0.000035003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000026161 0.000032365 -0.000022248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000060620 0.000007618 -0.000018491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000012017 0.000004687 0.000010080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000008439 0.000028457 0.000012875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000013288 -0.000021904 -0.000013040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000030656 -0.000003815 -0.000016136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000003854 0.000006783 -0.000004776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004919 0.000004908 -0.000010337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001324 -0.000017003 -0.000001476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000012053 -0.000000728 -0.000000562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000031135 0.000006422 0.000000294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000013789 0.000002801 -0.000011650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000028555 -0.000022504 0.000003530</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000005206 -0.000003198 0.000008658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003010 0.000005883 0.000011618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003506 -0.000013479 -0.000003450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002799 -0.000010292 0.000004466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001399 0.000000922 0.000003061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000970 0.000002927 -0.000000135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000005388 -0.000000153 -0.000006011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000007273 -0.000000536 0.000004746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000002091 -0.000011056 0.000001361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000009321 -0.000009499 0.000010925</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000005579 0.000005782 -0.000005375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000016559 0.000016278 0.000000818</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.29647912"
                        y3="-1.92043837"
                        z3="-0.21819649"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.46426055"
                        y3="-2.14130394"
                        z3="-0.4607602"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.31186553"
                        y3="-1.8470055"
                        z3="2.11544259"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.83305845"
                        y3="-0.59732759"
                        z3="-0.1929105"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.13938351"
                        y3="-0.89726888"
                        z3="-0.64296004"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.01610074"
                        y3="-4.25539757"
                        z3="0.41616517"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.5714024"
                        y3="1.417815"
                        z3="0.97966482"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.98245104"
                        y3="1.26451708"
                        z3="0.12734666"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.97388501"
                        y3="0.13085309"
                        z3="1.00785465"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.26172689"
                        y3="0.06788899"
                        z3="0.3791074"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.2763945"
                        y3="-0.08510763"
                        z3="-1.43096738"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.72911977"
                        y3="-0.71587338"
                        z3="-1.91254714"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.02249972"
                        y3="1.93744877"
                        z3="-0.25991823"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.58120253"
                        y3="1.45250461"
                        z3="-1.14347009"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.8798366"
                        y3="1.18986219"
                        z3="-1.45245309"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.45752903"
                        y3="0.46774385"
                        z3="-2.15175649"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.73364344"
                        y3="2.20751582"
                        z3="2.26770183"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.10062879"
                        y3="2.31849171"
                        z3="1.21530519"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.89929965"
                        y3="-4.73852305"
                        z3="0.78837071"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.8893426"
                        y3="-4.60742656"
                        z3="0.98499352"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.15006262"
                        y3="-4.46843671"
                        z3="-0.65375593"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.6144753"
                        y3="-0.29702746"
                        z3="1.94974294"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.80410412"
                        y3="-0.11058435"
                        z3="1.35874624"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.14573657"
                        y3="-0.68067132"
                        z3="-2.33902013"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.61318213"
                        y3="-1.49033024"
                        z3="-2.676139"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.48609555"
                        y3="2.93028863"
                        z3="-0.29151009"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.14554236"
                        y3="2.37054462"
                        z3="-1.34375501"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.23240939"
                        y3="1.60411963"
                        z3="-2.40342921"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.92565885"
                        y3="0.62403474"
                        z3="-3.12994016"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.46743493"
                        y3="1.72552325"
                        z3="2.94133797"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.77972352"
                        y3="2.27275575"
                        z3="2.82250044"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.08464484"
                        y3="3.23472413"
                        z3="2.0694201"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.77736332"
                        y3="3.13599928"
                        z3="0.91321494"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.11417249"
                        y3="2.76396808"
                        z3="1.44520868"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.48737054"
                        y3="1.88403176"
                        z3="2.1554624"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">259.13246099999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H17O3P/c1-12-6-4-8-14(10-12)17-19(3,16)18-15-9-5-7-13(2)11-15/h4-11H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,7,16,17,14,15,12,13,10,11,8,9,5,6,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,19.4/rA:36P4OOO1C3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s1;;;s5s8;s6s9;s5;s6;s8;s9;s12s14;s13s15;s8;s9;s7;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000185967</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Oct-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">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H17O3P)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="0.14136"
                        y3="-2.43461"
                        z3="0.6429"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.29648"
                        y3="-1.92044"
                        z3="-0.2182"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.46426"
                        y3="-2.1413"
                        z3="-0.46076"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.31187"
                        y3="-1.84701"
                        z3="2.11544"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.83306"
                        y3="-0.59733"
                        z3="-0.19291"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.13938"
                        y3="-0.89727"
                        z3="-0.64296"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.0161"
                        y3="-4.2554"
                        z3="0.41617"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.5714"
                        y3="1.41782"
                        z3="0.97967"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.98245"
                        y3="1.26452"
                        z3="0.12735"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.97389"
                        y3="0.13085"
                        z3="1.00785"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.26173"
                        y3="0.06789"
                        z3="0.37911"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.27639"
                        y3="-0.08511"
                        z3="-1.43097"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.72912"
                        y3="-0.71587"
                        z3="-1.91255"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.0225"
                        y3="1.93745"
                        z3="-0.25992"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.5812"
                        y3="1.45251"
                        z3="-1.14347"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.87984"
                        y3="1.18986"
                        z3="-1.45245"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.45753"
                        y3="0.46774"
                        z3="-2.15176"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.73364"
                        y3="2.20752"
                        z3="2.2677"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.10063"
                        y3="2.31849"
                        z3="1.21531"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.8993"
                        y3="-4.73852"
                        z3="0.78837"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.88934"
                        y3="-4.60743"
                        z3="0.98499"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.15006"
                        y3="-4.46844"
                        z3="-0.65376"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.61448"
                        y3="-0.29703"
                        z3="1.94974"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.8041"
                        y3="-0.11058"
                        z3="1.35875"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.14574"
                        y3="-0.68067"
                        z3="-2.33902"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.61318"
                        y3="-1.49033"
                        z3="-2.67614"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.4861"
                        y3="2.93029"
                        z3="-0.29151"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.14554"
                        y3="2.37054"
                        z3="-1.34376"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.23241"
                        y3="1.60412"
                        z3="-2.40343"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.92566"
                        y3="0.62404"
                        z3="-3.12994"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.46744"
                        y3="1.72552"
                        z3="2.94134"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.77972"
                        y3="2.27276"
                        z3="2.8225"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.08465"
                        y3="3.23472"
                        z3="2.06942"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.77736"
                        y3="3.1360"
                        z3="0.91322"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.11417"
                        y3="2.76397"
                        z3="1.44521"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.48737"
                        y3="1.88403"
                        z3="2.15546"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
               </bondArray>
               <formula concise="C 15 H 17 O 3 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">259.13246099999986</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/C15H17O3P/c1-12-6-4-8-14(10-12)17-19(3,16)18-15-9-5-7-13(2)11-15/h4-11H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,7,16,17,14,15,12,13,10,11,8,9,5,6,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,19.4/rA:36P4OOO1C3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s1;;;s5s8;s6s9;s5;s6;s8;s9;s12s14;s13s15;s8;s9;s7;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/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-4679.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=000185967-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000185967</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">31 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="36">1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000476 0.000080 0.084768 0.028890</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.621569e-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">1537.3402313214</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">232</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">536</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">232</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">73</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">73</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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="P"
                                 id="a1"
                                 x3="0.141363"
                                 y3="-2.434608"
                                 z3="0.642902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.296479"
                                 y3="-1.920438"
                                 z3="-0.218196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.464261"
                                 y3="-2.141304"
                                 z3="-0.46076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.311866"
                                 y3="-1.847006"
                                 z3="2.115443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.833058"
                                 y3="-0.597328"
                                 z3="-0.192911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.139384"
                                 y3="-0.897269"
                                 z3="-0.64296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.016101"
                                 y3="-4.255398"
                                 z3="0.416165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.571402"
                                 y3="1.417815"
                                 z3="0.979665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.982451"
                                 y3="1.264517"
                                 z3="0.127347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.973885"
                                 y3="0.130853"
                                 z3="1.007855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.261727"
                                 y3="0.067889"
                                 z3="0.379107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.276395"
                                 y3="-0.085108"
                                 z3="-1.430967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.72912"
                                 y3="-0.715873"
                                 z3="-1.912547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.0225"
                                 y3="1.937449"
                                 z3="-0.259918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.581203"
                                 y3="1.452505"
                                 z3="-1.14347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.879837"
                                 y3="1.189862"
                                 z3="-1.452453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.457529"
                                 y3="0.467744"
                                 z3="-2.151756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.733643"
                                 y3="2.207516"
                                 z3="2.267702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.100629"
                                 y3="2.318492"
                                 z3="1.215305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.8993"
                                 y3="-4.738523"
                                 z3="0.788371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.889343"
                                 y3="-4.607427"
                                 z3="0.984994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.150063"
                                 y3="-4.468437"
                                 z3="-0.653756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.614475"
                                 y3="-0.297027"
                                 z3="1.949743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.804104"
                                 y3="-0.110584"
                                 z3="1.358746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.145737"
                                 y3="-0.680671"
                                 z3="-2.33902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.613182"
                                 y3="-1.49033"
                                 z3="-2.676139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.486096"
                                 y3="2.930289"
                                 z3="-0.29151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.145542"
                                 y3="2.370545"
                                 z3="-1.343755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.232409"
                                 y3="1.60412"
                                 z3="-2.403429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.925659"
                                 y3="0.624035"
                                 z3="-3.12994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.467435"
                                 y3="1.725523"
                                 z3="2.941338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.779724"
                                 y3="2.272756"
                                 z3="2.8225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.084645"
                                 y3="3.234724"
                                 z3="2.06942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.777363"
                                 y3="3.135999"
                                 z3="0.913215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.114172"
                                 y3="2.763968"
                                 z3="1.445209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.487371"
                                 y3="1.884032"
                                 z3="2.155462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 17 O 3 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">259.13246099999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H17O3P/c1-12-6-4-8-14(10-12)17-19(3,16)18-15-9-5-7-13(2)11-15/h4-11H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,7,16,17,14,15,12,13,10,11,8,9,5,6,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,19.4/rA:36P4OOO1C3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s1;;;s5s8;s6s9;s5;s6;s8;s9;s12s14;s13s15;s8;s9;s7;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 1.753069 0.000000 1.747614 2.780163 0.000000 1.594592 2.835143 2.837507 0.000000 2.823565 1.427997 3.650742 3.389822 0.000000 2.830007 3.610049 1.427099 3.442471 4.009090 0.000000 1.841597 2.737484 2.725777 2.965714 4.129623 4.128546 0.000000 4.723734 3.768850 5.570344 4.501364 2.445585 5.494000 6.247595 0.000000 4.692665 5.345333 3.774969 4.556986 5.172829 2.444883 6.288417 5.620963 0.000000 3.345004 2.483923 4.374971 3.219213 1.411354 4.549858 4.839650 1.419187 5.160015 0.000000 3.290596 4.119593 2.494366 3.237846 4.187718 1.411070 4.886787 5.053920 1.419417 4.282487 0.000000 3.958110 2.408212 4.377414 4.730793 1.411276 4.558472 5.090397 2.856038 5.648477 2.466983 4.888182 0.000000 4.022543 4.530701 2.395706 4.831903 4.876953 1.411575 5.048502 6.404143 2.854346 5.600353 2.466661 5.068034 0.000000 5.471745 4.226604 6.066926 5.575162 2.800778 5.901474 6.917144 1.417771 6.054936 2.443487 5.641512 2.453317 6.546177 0.000000 5.489378 6.002054 4.226464 5.674139 5.866822 2.801926 6.924826 6.508721 1.417328 6.101964 2.444672 6.062868 2.453444 6.680174 0.000000 5.162843 3.701943 5.563390 5.669164 2.424096 5.495814 6.429897 2.462172 6.071883 2.827608 5.572173 1.410728 5.941709 1.414701 6.473754 0.000000 5.218306 5.660624 3.693199 5.784656 5.741234 2.424300 6.400656 6.859770 2.460662 6.292606 2.827560 5.805434 1.410230 6.908680 1.414811 6.416595 0.000000 5.696925 5.028433 6.631677 5.073210 3.838336 6.469779 7.251378 1.519536 6.176091 2.544990 5.753131 4.375540 7.474120 2.558366 7.216884 3.859604 7.803142 0.000000 5.628220 6.273596 5.037527 5.093017 5.901385 3.836438 7.319061 5.747928 1.519369 5.529873 2.543265 6.456968 4.373654 6.309848 2.558262 6.645052 3.858723 5.929468 0.000000 2.429744 3.711634 2.936845 3.235285 5.057489 4.282727 1.099957 7.069856 6.388502 5.658108 5.012514 6.055144 5.179277 7.813324 7.018080 7.378951 6.503391 7.977102 7.404700 0.000000 2.429099 2.972093 3.702893 3.215702 4.284735 5.058527 1.100019 6.255629 7.085624 4.860869 5.670531 5.311511 6.052538 6.995396 7.825530 6.596346 7.381860 7.175669 7.996329 1.804187 0.000000 2.429550 2.827770 2.838809 3.841060 4.246214 4.242043 1.099119 6.571066 6.579478 5.219267 5.240400 4.933449 4.894485 7.031456 7.015677 6.332924 6.294808 7.731633 7.753889 1.803840 1.803151 0.000000 3.059420 2.727003 4.323251 2.478040 2.174609 4.601506 4.536007 2.190307 5.185680 1.095176 4.198214 3.451412 5.827481 3.443547 6.294752 3.922616 6.567526 2.761588 5.441741 5.233998 4.476171 5.130631 0.000000 2.945883 3.921216 2.747712 2.411333 3.984157 2.176721 4.623969 4.650243 2.189920 3.801923 1.095885 4.943038 3.453026 5.487314 3.444185 5.615452 3.923251 5.175996 2.757166 4.749928 5.255087 5.182646 3.474294 0.000000 4.147165 2.599261 4.323586 5.219424 2.170368 4.613653 4.990498 3.949494 6.013737 3.448141 5.232045 1.093767 4.893603 3.456289 6.227168 2.196315 5.722807 5.468925 7.010889 5.959781 5.295943 4.601087 4.338538 5.440562 0.000000 4.244712 4.638095 2.579087 5.327526 5.170389 2.170259 4.911321 6.978691 3.947794 6.102559 3.447622 5.237658 1.093754 7.024863 3.456359 6.233305 2.195895 8.167262 5.466998 5.048859 5.948770 4.538136 6.379329 4.340346 4.839061 0.000000 6.543218 5.322532 7.089128 6.560525 3.896965 6.813204 8.010978 2.177184 6.692708 3.436855 6.456046 3.443016 7.385876 1.096198 7.270240 2.178170 7.598590 2.763721 6.784522 8.899917 8.074017 8.124130 4.352212 6.321113 4.362097 7.901235 0.000000 6.562755 7.021041 5.322192 6.667148 6.773210 3.897998 8.019957 7.171005 2.177205 6.927747 3.437912 6.875981 3.443218 7.262445 1.096079 7.124730 2.178733 7.771254 2.764659 8.100796 8.914327 8.105553 7.151284 4.352223 7.062624 4.362308 7.724146 0.000000 6.080608 4.576634 6.313547 6.700176 3.419203 6.181615 7.254564 3.452096 6.718976 3.923169 6.347286 2.170976 6.415852 2.179406 6.930786 1.095569 6.790432 4.736277 7.328911 8.215091 7.453502 7.031228 5.018185 6.516182 2.530864 6.619738 2.506648 7.492962 0.000000 6.157153 6.497947 4.564001 6.832246 6.578806 3.419095 7.205637 7.728567 3.451054 7.222825 3.923185 6.469534 2.170047 7.631448 2.179696 7.031991 1.095635 8.717124 4.736350 7.298564 8.214933 6.976838 7.572623 5.018861 6.260165 2.529638 8.264962 2.507808 7.261289 0.000000 5.967656 5.290438 7.130796 5.265756 4.229698 7.152807 7.352525 2.178467 7.052099 2.917537 6.491231 4.879960 8.241232 3.238969 8.151288 4.465154 8.687735 1.106595 6.816910 8.092437 7.111968 7.892705 2.916750 5.802156 5.951373 8.880972 3.450089 8.759880 5.351309 9.629721 0.000000 5.531772 5.202137 6.386483 4.674090 4.163284 6.117016 7.177577 2.180303 5.564055 2.813962 5.211999 4.888577 7.189037 3.340393 6.718725 4.545122 7.445140 1.105449 5.138386 7.776431 7.176777 7.757824 2.718970 4.546065 5.958019 7.980819 3.611248 7.244033 5.465135 8.408402 1.778189 0.000000 6.677081 5.916622 7.483050 6.112478 4.622687 7.191721 8.261425 2.179941 6.668059 3.463340 6.439697 4.891550 8.078561 2.666946 7.611340 4.077621 8.262841 1.103483 6.310833 9.004753 8.215514 8.681368 3.827400 5.966239 5.970445 8.792707 2.414091 8.041901 4.763096 9.110072 1.784505 1.787549 0.000000 6.657719 7.252001 5.923527 6.187517 6.829207 4.622976 8.322871 6.577491 2.179890 6.489739 3.463484 7.246979 4.890875 7.003635 2.665067 7.328175 4.076264 6.714902 1.103424 8.384923 9.041236 8.701007 6.475490 3.825252 7.760613 5.970067 7.365563 2.411512 7.904662 4.762253 7.654399 5.939004 6.959433 0.000000 5.617906 6.028525 5.302527 4.995858 5.437129 4.214943 7.407327 4.897291 2.176929 4.882293 2.902962 5.972160 4.874626 5.475033 3.251673 5.984512 4.473859 4.948479 1.106527 7.628546 7.973103 7.863847 4.850469 2.892519 6.658284 5.944205 5.865736 3.472689 6.689035 5.365891 5.871210 4.159404 5.257276 1.785393 0.000000 5.668709 6.556940 5.209695 4.899600 6.322892 4.169397 7.279565 6.189393 2.179907 5.849441 2.820641 7.068308 4.887039 6.943726 3.328359 7.351208 4.534191 6.230430 1.105541 7.240531 7.916101 7.840695 5.552312 2.728853 7.649181 5.957759 7.464018 3.593662 8.125102 5.451162 7.000861 5.323376 6.709930 1.787371 1.778882 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H17O3P</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="P"
                                 id="a1"
                                 x3="0.100625"
                                 y3="2.144677"
                                 z3="-0.577116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.195534"
                                 y3="1.787509"
                                 z3="0.547897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.56696"
                                 y3="1.681743"
                                 z3="0.253372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.084593"
                                 y3="1.564981"
                                 z3="-2.051012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.87838"
                                 y3="0.536393"
                                 z3="0.635105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.113868"
                                 y3="0.364841"
                                 z3="0.310563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.204196"
                                 y3="3.967539"
                                 z3="-0.336435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.059042"
                                 y3="-1.360046"
                                 z3="-0.360107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.534099"
                                 y3="-1.867685"
                                 z3="-0.593145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.331313"
                                 y3="-0.151057"
                                 z3="-0.511273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.923856"
                                 y3="-0.591438"
                                 z3="-0.709508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.132958"
                                 y3="0.059392"
                                 z3="1.938701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.910759"
                                 y3="0.095674"
                                 z3="1.444167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.321759"
                                 y3="-1.84353"
                                 z3="0.946529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.339238"
                                 y3="-2.144467"
                                 z3="0.539976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.866339"
                                 y3="-1.13689"
                                 z3="2.084348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.527609"
                                 y3="-1.168345"
                                 z3="1.54665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.556795"
                                 y3="-2.104695"
                                 z3="-1.587596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.316975"
                                 y3="-2.910622"
                                 z3="-1.676483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.081423"
                                 y3="4.346801"
                                 z3="-0.88099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.71452"
                                 y3="4.427877"
                                 z3="-0.728982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.303869"
                                 y3="4.177487"
                                 z3="0.737832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.111595"
                                 y3="0.247189"
                                 z3="-1.507533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.310969"
                                 y3="-0.345206"
                                 z3="-1.583981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.761631"
                                 y3="0.621032"
                                 z3="2.800678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.035072"
                                 y3="0.865982"
                                 z3="2.210633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.883852"
                                 y3="-2.776068"
                                 z3="1.073314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.819895"
                                 y3="-3.125032"
                                 z3="0.634058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.076054"
                                 y3="-1.52255"
                                 z3="3.088119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.153056"
                                 y3="-1.393747"
                                 z3="2.417526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.344494"
                                 y3="-1.529833"
                                 z3="-2.11068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.741363"
                                 y3="-2.271548"
                                 z3="-2.315091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.981233"
                                 y3="-3.087143"
                                 z3="-1.318669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.938465"
                                 y3="-3.806063"
                                 z3="-1.504789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.259433"
                                 y3="-3.234547"
                                 z3="-1.70936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.564429"
                                 y3="-2.509049"
                                 z3="-2.676345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 17 O 3 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">259.13246099999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H17O3P/c1-12-6-4-8-14(10-12)17-19(3,16)18-15-9-5-7-13(2)11-15/h4-11H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,7,16,17,14,15,12,13,10,11,8,9,5,6,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,19.4/rA:36P4OOO1C3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s1;;;s5s8;s6s9;s5;s6;s8;s9;s12s14;s13s15;s8;s9;s7;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3753473 0.2693395 0.2077166</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= 11628 NPrTT= 58419 LenC2= 10438 LenP2D= 32619.</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= 232 RedAO= T EigKep= 8.07D-04 NBF= 232</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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= 225 225 225 225 225 MxSgAt= 36 MxSgA2= 36.</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">-1147.02527827593</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.63755438759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.387723888344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.00430263476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.366748247173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.77547830008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.228824334678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.58168665963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.806208359544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.58775211518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006065455549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.59352932477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005777209598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.59448214715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000952822373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.59456476346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082616309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.59457974897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014985515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.59458166462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001915654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.59449772952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000083935108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.59449824967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000520151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.59449812979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000119882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.59449843789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000308106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.59449845399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.59449845530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.59449845568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.59449845573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.59449845575</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">-1147.59449846</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.142434030049e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.765383326823e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.938014566997e+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=371777720.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      183262 IEndB=      183262 NGot=   939524096 MDV=   574070929</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   574070929 LenY=   574016664</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=  27028 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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 939523500 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=371605113.</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= 27028 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 3.66D+02 7.45D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 1.16D+02 2.36D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 6.51D-01 1.12D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 2.53D-04 1.39D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 4.88D-08 4.26D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 6.42D-12 2.05D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 1.47D-15 2.86D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 514 with 111 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 189.71 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">173.673 8.401 209.823 16.812 6.160 185.626</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">267.890 22.408 381.343 49.382 26.368 404.390</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">PT2896.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-10T04:53:03.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-76.50465 -18.80468 -18.80332 -18.75176 -9.96943 -9.96880 -9.92918 -9.91843 -9.91722 -9.90842 -9.90760 -9.90527 -9.90420 -9.90144 -9.90102 -9.89960 -9.89941 -9.89144 -9.88979 -6.47473 -4.69222 -4.69144 -4.68871 -0.97926 -0.95072 -0.88727 -0.77864 -0.77568 -0.71346 -0.69901 -0.69505 -0.66973 -0.66753 -0.62269 -0.62123 -0.58591 -0.55753 -0.53801 -0.52995 -0.50581 -0.48208 -0.44999 -0.44407 -0.43064 -0.42499 -0.41988 -0.40133 -0.39792 -0.39267 -0.38236 -0.37886 -0.37289 -0.37152 -0.36650 -0.36534 -0.35384 -0.35082 -0.34434 -0.34040 -0.32953 -0.32053 -0.30753 -0.30656 -0.30125 -0.29984 -0.28643 -0.28131 -0.24562 -0.24252 -0.22178 -0.21813 -0.21276 -0.20068</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="159">-0.05974 -0.03805 -0.03552 -0.02560 -0.02487 0.00198 0.02792 0.05218 0.08778 0.09476 0.09998 0.10029 0.10197 0.10664 0.10906 0.13351 0.13606 0.14015 0.14215 0.14945 0.15057 0.15737 0.15921 0.15982 0.16880 0.17040 0.17294 0.18176 0.18403 0.18544 0.19498 0.21209 0.22503 0.22855 0.23164 0.23786 0.24433 0.24616 0.25272 0.25853 0.26096 0.26568 0.27078 0.27950 0.28700 0.30508 0.31111 0.31746 0.32192 0.33841 0.34260 0.34858 0.35392 0.36381 0.36657 0.37002 0.37385 0.37587 0.38433 0.39680 0.39826 0.40439 0.40923 0.41109 0.41760 0.42070 0.42590 0.42983 0.43284 0.43942 0.45979 0.47190 0.47975 0.48457 0.49666 0.51765 0.52737 0.53234 0.54213 0.56587 0.57839 0.60561 0.61887 0.62590 0.62757 0.63562 0.64423 0.65224 0.66362 0.68407 0.69985 0.71935 0.72553 0.73380 0.73717 0.77946 0.80870 0.82105 0.85277 0.87547 0.88516 0.89044 0.90281 0.91171 0.92290 0.93947 0.94133 0.94635 0.98029 0.99006 1.03134 1.03622 1.04619 1.06314 1.06793 1.07235 1.07353 1.08585 1.08818 1.09118 1.11430 1.13800 1.16028 1.16498 1.18725 1.24371 1.25075 1.27135 1.28053 1.33236 1.34177 1.45601 1.46379 1.50955 1.70702 1.73288 4.67544 4.69301 4.77682 6.26288 22.28147 22.28872 22.52950 22.53698 22.54685 22.55521 22.55985 22.62732 22.62943 22.65847 22.66054 22.68554 22.69219 22.78022 22.78554 41.46652 41.53283 41.54303 166.62710</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">P O O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">1.220713 -0.542513 -0.542680 -0.612046 0.383779 0.386203 -0.870518 0.480078 0.486142 -0.477458 -0.476824 -0.394494 -0.398353 -0.442149 -0.448016 -0.181313 -0.181320 -0.803515 -0.804750 0.276459 0.274955 0.282848 0.289653 0.292836 0.253038 0.252724 0.232255 0.232247 0.227031 0.226777 0.235480 0.231998 0.221297 0.220843 0.235140 0.233452</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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">P O O 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="19">1.220713 -0.542513 -0.542680 -0.612046 0.383779 0.386203 -0.036255 0.480078 0.486142 -0.187805 -0.183988 -0.141456 -0.145629 -0.209894 -0.215769 0.045718 0.045457 -0.114740 -0.115314</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.06985458e-02 -9.68550828e-02 4.64503853e-01</array>
                  </module>
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               <property>
                  <module cmlx:templateRef="l716.polarizability">
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.73672972e+02 8.40071950e+00 2.09822999e+02 1.68119581e+01 6.15989109e+00 1.85625519e+02</array>
                  </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"
                               size="9">-19.1805 -11.7055 -4.0186 -0.0008 0.0003 0.0009 7.7463 10.8529 14.9121</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                        <array dataType="xsd:double" dictRef="cc:frequency" size="102">-17.4616 -3.5018 11.1891 19.3296 42.6503 46.4213 86.1730 98.0661 139.8849 154.5075 172.6084 203.1961 209.1316 226.1284 231.1407 234.1375 244.0778 294.9720 342.0385 363.3200 378.6255 428.0643 438.8551 440.7675 498.9381 511.9036 517.5588 526.0863 565.9449 574.4687 622.6624 653.3335 692.4422 694.5336 718.6228 766.9257 778.9583 787.6832 790.6959 884.1588 887.3169 908.1947 914.6814 916.6933 923.9521 939.2706 967.1262 974.6396 976.0657 986.0019 987.1753 1002.2256 1004.7469 1047.9022 1049.1881 1050.3371 1087.8894 1088.4024 1138.3544 1149.8701 1171.8321 1172.4439 1241.0215 1247.9306 1301.5531 1306.1696 1345.5655 1378.1833 1379.2281 1396.3137 1397.1186 1420.8973 1424.2330 1435.6709 1435.7866 1468.9751 1469.6376 1474.9535 1476.0845 1481.1899 1484.0205 1594.2036 1597.7862 1609.1370 1610.7923 2978.6113 2978.8637 3033.5170 3058.5621 3058.6283 3086.7189 3086.9363 3127.2903 3127.5713 3142.5814 3148.2687 3149.0736 3152.8549 3155.5636 3161.5229 3174.3614 3174.5337</array>
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                     </list>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.987</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">7.788</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.827</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.793</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.105</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.086</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.010223</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.777367</scalar>
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               </property>
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               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2159</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-118.3468 -100.7645 -117.8658</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.0673 3.3713 2.8053</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.0211 11.5612 -5.5401 2.0673 3.3713 2.8053</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-4.5472 61.2129 27.7809 6.1189 -33.2150 4.3835 0.6206 -10.1539 -12.4263 3.2370</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4242.2807 -2345.9854 -1167.5736 25.3111 116.7579 3.5470 -31.5392 -5.5500 34.3146 -1027.0005 -802.7707 -640.7752 -33.5209 -6.2314 16.5096</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.988E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.005E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2813683</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2997451</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H17O3P1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1372328 0.1063913 -0.4457321</array>
                  <array dataType="xsd:double"
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                        x3="-2.571402"
                        y3="1.417815"
                        z3="0.979665"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.982451"
                        y3="1.264517"
                        z3="0.127347"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.973885"
                        y3="0.130853"
                        z3="1.007855"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.261727"
                        y3="0.067889"
                        z3="0.379107"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.276395"
                        y3="-0.085108"
                        z3="-1.430967"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.72912"
                        y3="-0.715873"
                        z3="-1.912547"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.0225"
                        y3="1.937449"
                        z3="-0.259918"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.581203"
                        y3="1.452505"
                        z3="-1.14347"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.879837"
                        y3="1.189862"
                        z3="-1.452453"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.457529"
                        y3="0.467744"
                        z3="-2.151756"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.733643"
                        y3="2.207516"
                        z3="2.267702"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.100629"
                        y3="2.318492"
                        z3="1.215305"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.8993"
                        y3="-4.738523"
                        z3="0.788371"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.889343"
                        y3="-4.607427"
                        z3="0.984994"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.150063"
                        y3="-4.468437"
                        z3="-0.653756"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.614475"
                        y3="-0.297027"
                        z3="1.949743"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.804104"
                        y3="-0.110584"
                        z3="1.358746"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.145737"
                        y3="-0.680671"
                        z3="-2.33902"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.613182"
                        y3="-1.49033"
                        z3="-2.676139"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.486096"
                        y3="2.930289"
                        z3="-0.29151"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.145542"
                        y3="2.370545"
                        z3="-1.343755"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.232409"
                        y3="1.60412"
                        z3="-2.403429"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.925659"
                        y3="0.624035"
                        z3="-3.12994"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.467435"
                        y3="1.725523"
                        z3="2.941338"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.779724"
                        y3="2.272756"
                        z3="2.8225"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.084645"
                        y3="3.234724"
                        z3="2.06942"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.777363"
                        y3="3.135999"
                        z3="0.913215"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.114172"
                        y3="2.763968"
                        z3="1.445209"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.487371"
                        y3="1.884032"
                        z3="2.155462"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">259.13246099999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H17O3P/c1-12-6-4-8-14(10-12)17-19(3,16)18-15-9-5-7-13(2)11-15/h4-11H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,7,16,17,14,15,12,13,10,11,8,9,5,6,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,19.4/rA:36P4OOO1C3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s1;;;s5s8;s6s9;s5;s6;s8;s9;s12s14;s13s15;s8;s9;s7;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
