<?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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000290139</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="-2.15698"
                        y3="-0.21353"
                        z3="0.00505"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.09938"
                        y3="-0.39775"
                        z3="-0.39944"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.59137"
                        y3="0.12353"
                        z3="-0.25327"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.90607"
                        y3="0.92759"
                        z3="-0.11949"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.9492"
                        y3="0.17734"
                        z3="-1.39484"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.24531"
                        y3="0.77838"
                        z3="-0.68798"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.28856"
                        y3="0.78382"
                        z3="1.35228"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.12759"
                        y3="1.46316"
                        z3="0.6412"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.8198"
                        y3="-2.00196"
                        z3="0.42851"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.43231"
                        y3="-0.18427"
                        z3="-0.13559"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.10328"
                        y3="-1.49237"
                        z3="0.1005"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.41184"
                        y3="0.87933"
                        z3="-2.11271"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.68554"
                        y3="-0.72663"
                        z3="-1.97166"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.84463"
                        y3="1.45587"
                        z3="-1.33719"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.95172"
                        y3="0.13213"
                        z3="2.1745"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.9897"
                        y3="1.51152"
                        z3="1.79964"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.37112"
                        y3="2.52805"
                        z3="0.43434"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.76782"
                        y3="1.50177"
                        z3="1.29716"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.27641"
                        y3="-2.27274"
                        z3="1.38721"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.25306"
                        y3="-2.66708"
                        z3="-0.32899"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.74237"
                        y3="-2.19881"
                        z3="0.48405"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.01439"
                        y3="-2.15574"
                        z3="-0.77426"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.65677"
                        y3="-2.02999"
                        z3="0.95096"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.1752"
                        y3="-1.35061"
                        z3="0.31151"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
               </bondArray>
               <formula concise="C7H13O3P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">163.04686099999998</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/C7H13O3P/c1-6(8)10-7-3-4-11(2,9)5-7/h7H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,8,7,5,10,6,4,3,2,1/CRV:6.3,8.1,9.1,11.4/rA:24P4OO1O1CCCCCC3CHHHHHHHHHHHHH/rB:;s1;;s1;s2s5;s1;s6s7;s1;s2s4;s10;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;/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-5472.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=000290139.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000290139</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">31 16 16 16 12 12 12 12 12 12 12 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="24">30.9737634 15.9949146 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 0 0 0 0 0 0 0 0 0 0 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="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 1 1 2 2 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">3 5 7 9 6 10 10 6 12 13 8 14 8 15 16 17 18 19 20 21 11 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.4959 1.8898 1.8878 1.8686 1.4819 1.3755 1.2087 1.5125 1.1055 1.1043 1.541 1.1134 1.5215 1.1019 1.1051 1.1118 1.1106 1.0959 1.0972 1.0967 1.489 1.1014 1.1008 1.1016</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">3 3 3 5 5 7 6 1 1 1 6 6 12 2 2 2 5 5 8 1 1 1 8 8 15 6 6 6 7 7 17 1 1 1 19 19 20 2 2 4 10 10 10 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">5 7 9 7 9 9 10 6 12 13 12 13 13 5 8 14 8 14 14 8 15 16 15 16 16 7 17 18 17 18 18 19 20 21 20 21 21 4 11 11 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">115.9958 116.4417 115.3288 97.2025 104.508 105.124 118.2093 103.9303 110.1759 111.7298 112.4351 112.3858 106.2923 103.3431 108.9171 106.6335 112.8653 113.2287 111.272 104.6768 111.1418 110.1769 112.3047 112.2895 106.3395 112.9139 108.5505 109.2555 110.3328 110.7732 104.6662 111.0738 110.6386 111.1349 106.8368 108.7055 108.3063 121.6792 109.3145 129.0061 111.5197 111.6407 110.841 106.6614 107.9478 108.0324</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">3 3 3 7 7 7 9 9 9 3 3 3 5 5 5 9 9 9 3 3 3 5 5 5 7 7 7 10 10 10 6 6 1 1 1 12 12 12 13 13 13 2 2 2 5 5 5 14 14 14 1 1 1 15 15 15 16 16 16 2 2 2 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">6 12 13 6 12 13 6 12 13 8 15 16 8 15 16 8 15 16 19 20 21 19 20 21 19 20 21 5 8 14 4 11 2 8 14 2 8 14 2 8 14 7 17 18 7 17 18 7 17 18 6 17 18 6 17 18 6 17 18 22 23 24 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">137.4721 16.805 -101.1117 13.3489 -107.3181 134.7651 -94.3701 144.9629 27.0462 -120.3397 118.1985 0.5881 3.4574 -118.0044 124.3852 110.6583 -10.8035 -128.4138 -65.7342 52.7446 173.1052 165.7031 -75.8182 44.5425 63.9269 -177.5944 -57.2337 160.3602 -79.4125 40.7625 0.9009 -178.9845 90.2663 -27.226 -154.7765 -150.599 91.9087 -35.6418 -30.711 -148.2033 84.2462 -81.2985 156.034 42.4487 32.8614 -89.8061 156.6087 161.4344 38.7669 -74.8184 -19.9359 101.7313 -142.8424 100.7572 -137.5756 -22.1493 -139.4547 -17.7875 97.6388 59.517 -59.6929 179.8177 -120.3574 120.4326 -0.0568</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">144</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 4656 NPrTT= 22847 LenC2= 4420 LenP2D= 14954.</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= 144 RedAO= T EigKep= 3.70D-03 NBF= 144</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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 9 out of a maximum of 144</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="66">0.00156 0.00254 0.00406 0.00669 0.00899 0.01817 0.02200 0.02349 0.03906 0.04255 0.04402 0.04666 0.04994 0.05124 0.05510 0.05533 0.05696 0.05822 0.06000 0.06763 0.07092 0.07207 0.07453 0.07508 0.07526 0.07763 0.08089 0.09686 0.10277 0.12336 0.14057 0.15561 0.15886 0.16002 0.16015 0.16144 0.16566 0.18619 0.18675 0.20086 0.20674 0.21340 0.24760 0.25163 0.26709 0.27200 0.29587 0.31680 0.32266 0.32417 0.32682 0.32976 0.33156 0.33300 0.33470 0.33537 0.33554 0.33637 0.33736 0.34035 0.34059 0.34245 0.35111 0.50398 0.58090 0.98316</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.16407312D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00055686 0.00000018</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000053 0.00000050</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="135">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="135">3.05500 3.60614 3.60901 3.55207 2.85015 2.65490 2.36331 2.89733 2.08588 2.08004 2.92784 2.08502 2.92577 2.08378 2.08109 2.09211 2.08368 2.08304 2.08263 2.08285 2.85877 2.08583 2.08617 2.07733 2.02307 2.03874 1.99634 1.63768 1.86300 1.86581 2.03158 1.84735 1.86274 1.94767 1.93674 1.95655 1.91010 1.83763 1.90504 1.87947 1.90324 1.98424 1.94951 1.84204 1.90137 1.88773 1.94965 1.97401 1.90601 1.89976 1.87807 1.92644 1.91978 1.96438 1.87348 1.90262 1.90053 1.91503 1.89925 1.92450 1.92157 2.14588 1.92718 2.21010 1.92344 1.92544 1.91325 1.87337 1.91404 1.91393 2.35688 0.29260 -1.79340 0.22141 -1.84287 2.35432 -1.67981 2.53909 0.45309 -1.91843 2.26886 0.19901 0.20461 -1.89128 2.32206 2.10336 0.00746 -2.06239 -1.11391 0.95587 3.06013 2.90737 -1.30603 0.79823 1.17147 -3.04193 -0.93767 2.78399 -1.45819 0.66126 -0.00225 -3.13598 1.44260 -0.59964 -2.78746 -2.82623 1.41472 -0.77310 -0.68462 -2.72686 1.36851 -1.20364 2.99964 0.96043 0.79531 -1.28459 2.95938 3.00317 0.92327 -1.11594 -0.58399 1.46967 -2.72538 1.47987 -2.74966 -0.66152 -2.64444 -0.59078 1.49736 1.02937 -1.03624 3.13759 -2.10399 2.11358 0.00423</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="135">0.00021 0.00000 0.00002 0.00003 0.00000 0.00002 0.00006 0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00002 -0.00002 -0.00002 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00004 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="135">0.00011 0.00001 0.00001 0.00003 0.00000 0.00004 0.00006 0.00003 -0.00005 0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00008 0.00005 0.00005 0.00001 0.00001 -0.00004 -0.00006 -0.00004 0.00006 -0.00005 0.00002 -0.00008 0.00010 -0.00006 0.00005 0.00000 -0.00006 0.00007 0.00001 -0.00014 0.00001 0.00007 0.00002 0.00000 0.00004 -0.00015 -0.00008 0.00007 0.00002 0.00002 0.00011 0.00001 0.00002 -0.00005 0.00004 -0.00003 0.00002 -0.00003 0.00006 -0.00004 -0.00005 -0.00003 -0.00006 0.00002 0.00006 0.00006 -0.00040 -0.00043 -0.00056 -0.00042 -0.00046 -0.00059 -0.00039 -0.00042 -0.00055 0.00076 0.00081 0.00072 0.00068 0.00074 0.00064 0.00069 0.00074 0.00065 -0.00022 -0.00016 -0.00016 -0.00015 -0.00009 -0.00009 -0.00015 -0.00009 -0.00009 -0.00019 -0.00027 -0.00023 -0.00014 -0.00027 0.00003 0.00004 0.00002 0.00009 0.00009 0.00008 0.00017 0.00018 0.00016 0.00059 0.00069 0.00056 0.00051 0.00061 0.00048 0.00056 0.00066 0.00053 -0.00077 -0.00093 -0.00076 -0.00083 -0.00099 -0.00082 -0.00076 -0.00093 -0.00076 0.00019 0.00021 0.00019 0.00006 0.00008 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="135">0.00021 0.00002 0.00006 0.00014 0.00002 0.00005 0.00007 0.00008 -0.00004 -0.00002 0.00016 0.00002 -0.00004 -0.00003 0.00005 0.00001 -0.00002 -0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00006 0.00005 0.00025 0.00012 -0.00031 -0.00025 0.00019 -0.00003 0.00043 -0.00037 0.00018 -0.00029 0.00012 -0.00007 0.00016 0.00007 0.00004 -0.00003 -0.00014 0.00000 -0.00001 -0.00001 0.00013 -0.00004 -0.00007 0.00024 -0.00009 -0.00007 -0.00018 0.00005 0.00005 0.00007 0.00014 -0.00030 0.00007 -0.00002 0.00004 -0.00002 0.00006 -0.00005 -0.00004 -0.00001 -0.00009 -0.00001 0.00003 0.00013 0.00042 0.00003 -0.00017 0.00026 -0.00013 -0.00033 0.00054 0.00014 -0.00005 -0.00068 -0.00083 -0.00073 -0.00051 -0.00066 -0.00056 -0.00084 -0.00099 -0.00089 -0.00072 -0.00051 -0.00055 -0.00073 -0.00052 -0.00057 -0.00067 -0.00046 -0.00051 -0.00041 -0.00033 -0.00036 0.00003 0.00039 0.00028 0.00011 0.00029 0.00085 0.00068 0.00086 0.00092 0.00075 0.00094 -0.00046 -0.00032 -0.00028 -0.00044 -0.00030 -0.00026 -0.00056 -0.00042 -0.00038 0.00061 0.00054 0.00050 0.00067 0.00059 0.00056 0.00065 0.00057 0.00053 0.00060 0.00064 0.00055 0.00098 0.00102 0.00093</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="135">0.00032 0.00003 0.00007 0.00017 0.00002 0.00009 0.00013 0.00012 -0.00009 0.00001 0.00014 0.00001 -0.00006 -0.00003 0.00004 0.00001 -0.00005 -0.00003 -0.00005 0.00001 0.00002 0.00000 -0.00003 -0.00004 -0.00002 0.00010 0.00030 0.00013 -0.00030 -0.00029 0.00013 -0.00008 0.00048 -0.00042 0.00020 -0.00037 0.00022 -0.00014 0.00021 0.00006 -0.00002 0.00003 -0.00013 -0.00015 0.00000 0.00006 0.00015 -0.00004 -0.00004 0.00009 -0.00017 -0.00001 -0.00016 0.00007 0.00016 0.00007 0.00016 -0.00035 0.00011 -0.00005 0.00006 -0.00004 0.00012 -0.00008 -0.00009 -0.00004 -0.00016 0.00001 0.00009 0.00019 0.00002 -0.00040 -0.00073 -0.00017 -0.00059 -0.00092 0.00015 -0.00027 -0.00060 0.00008 -0.00002 -0.00001 0.00017 0.00008 0.00008 -0.00015 -0.00025 -0.00024 -0.00094 -0.00067 -0.00071 -0.00089 -0.00062 -0.00066 -0.00082 -0.00055 -0.00059 -0.00060 -0.00060 -0.00060 -0.00011 0.00012 0.00031 0.00015 0.00032 0.00093 0.00077 0.00094 0.00110 0.00094 0.00110 0.00014 0.00037 0.00028 0.00007 0.00031 0.00022 0.00000 0.00024 0.00015 -0.00015 -0.00039 -0.00026 -0.00016 -0.00040 -0.00027 -0.00012 -0.00036 -0.00022 0.00079 0.00086 0.00074 0.00103 0.00110 0.00099</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="135">3.05532 3.60617 3.60908 3.55224 2.85017 2.65499 2.36344 2.89745 2.08578 2.08005 2.92799 2.08503 2.92570 2.08376 2.08113 2.09212 2.08363 2.08301 2.08258 2.08286 2.85878 2.08583 2.08614 2.07730 2.02305 2.03884 1.99664 1.63781 1.86270 1.86551 2.03172 1.84727 1.86322 1.94725 1.93694 1.95617 1.91031 1.83749 1.90525 1.87953 1.90322 1.98427 1.94938 1.84190 1.90137 1.88779 1.94980 1.97397 1.90598 1.89985 1.87791 1.92643 1.91962 1.96445 1.87364 1.90269 1.90069 1.91468 1.89936 1.92445 1.92163 2.14584 1.92729 2.21002 1.92335 1.92541 1.91309 1.87338 1.91413 1.91413 2.35691 0.29220 -1.79412 0.22125 -1.84346 2.35340 -1.67966 2.53882 0.45249 -1.91836 2.26884 0.19900 0.20479 -1.89121 2.32214 2.10320 0.00721 -2.06263 -1.11485 0.95520 3.05941 2.90648 -1.30665 0.79757 1.17065 -3.04248 -0.93826 2.78339 -1.45878 0.66067 -0.00237 -3.13585 1.44291 -0.59949 -2.78714 -2.82529 1.41550 -0.77216 -0.68353 -2.72592 1.36961 -1.20351 3.00001 0.96071 0.79538 -1.28428 2.95960 3.00317 0.92351 -1.11579 -0.58414 1.46928 -2.72564 1.47970 -2.75006 -0.66179 -2.64455 -0.59113 1.49713 1.03016 -1.03539 3.13833 -2.10296 2.11468 0.00521</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">0.000208 0.000022 0.001966 0.000557</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">-1.763228e-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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 1 1 2 2 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">3 5 7 9 6 10 10 6 12 13 8 14 8 15 16 17 18 19 20 21 11 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.6166 1.9083 1.9098 1.8797 1.5082 1.4049 1.2506 1.5332 1.1038 1.1007 1.5493 1.1033 1.5482 1.1027 1.1013 1.1071 1.1026 1.1023 1.1021 1.1022 1.5128 1.1038 1.104 1.0993</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">3 3 3 5 5 7 6 1 1 1 6 6 12 2 2 2 5 5 8 1 1 1 8 8 15 6 6 6 7 7 17 1 1 1 19 19 20 2 2 4 10 10 10 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">5 7 9 7 9 9 10 6 12 13 12 13 13 5 8 14 8 14 14 8 15 16 15 16 16 7 17 18 17 18 18 19 20 21 20 21 21 4 11 11 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">115.9136 116.8112 114.3821 93.832 106.742 106.9028 116.4012 105.8453 106.7272 111.5933 110.967 112.1018 109.4405 105.2885 109.1507 107.6857 109.0478 113.6886 111.6989 105.5414 108.9404 108.1588 111.7067 113.1023 109.2066 108.8482 107.6057 110.3766 109.9951 112.5508 107.3427 109.012 108.8924 109.7233 108.819 110.2655 110.0978 122.9497 110.4191 126.6295 110.2052 110.3198 109.6209 107.336 109.6667 109.6603</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">3 3 3 7 7 7 9 9 9 3 3 3 5 5 5 9 9 9 3 3 3 5 5 5 7 7 7 10 10 10 6 6 1 1 1 12 12 12 13 13 13 2 2 2 5 5 5 14 14 14 1 1 1 15 15 15 16 16 16 2 2 2 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">6 12 13 6 12 13 6 12 13 8 15 16 8 15 16 8 15 16 19 20 21 19 20 21 19 20 21 5 8 14 4 11 2 8 14 2 8 14 2 8 14 7 17 18 7 17 18 7 17 18 6 17 18 6 17 18 6 17 18 22 23 24 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">135.0394 16.7649 -102.7541 12.686 -105.5886 134.8925 -96.2462 145.4793 25.9603 -109.918 129.9959 11.4025 11.7235 -108.3626 133.044 120.5134 0.4272 -118.1661 -63.8226 54.7673 175.3324 166.5801 -74.8301 45.7351 67.1205 -174.2896 -53.7245 159.5107 -83.5479 37.8876 -0.1292 -179.6781 82.6548 -34.3566 -159.7095 -161.9309 81.0577 -44.2952 -39.226 -156.2373 78.4097 -68.9637 171.8668 55.0283 45.5678 -73.6017 169.5599 172.0691 52.8996 -63.9389 -33.4602 84.2058 -156.1529 84.7901 -157.5439 -37.9026 -151.515 -33.849 85.7923 58.9784 -59.3724 179.7705 -120.5499 121.0993</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.156979"
                                 y3="-0.213526"
                                 z3="0.005049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.099379"
                                 y3="-0.397747"
                                 z3="-0.399435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.591371"
                                 y3="0.123525"
                                 z3="-0.253271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.906071"
                                 y3="0.927588"
                                 z3="-0.119491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.949201"
                                 y3="0.177344"
                                 z3="-1.394837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.245312"
                                 y3="0.778375"
                                 z3="-0.687982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.28856"
                                 y3="0.783817"
                                 z3="1.352282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.12759"
                                 y3="1.463155"
                                 z3="0.641203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.819795"
                                 y3="-2.001959"
                                 z3="0.428513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.432313"
                                 y3="-0.184271"
                                 z3="-0.135585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.10328"
                                 y3="-1.492373"
                                 z3="0.100499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.411841"
                                 y3="0.879331"
                                 z3="-2.112707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.685537"
                                 y3="-0.726628"
                                 z3="-1.971659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.844625"
                                 y3="1.455865"
                                 z3="-1.337185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.951715"
                                 y3="0.132133"
                                 z3="2.174495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.989696"
                                 y3="1.511524"
                                 z3="1.799643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.371122"
                                 y3="2.528053"
                                 z3="0.434337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.767817"
                                 y3="1.501765"
                                 z3="1.297156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.276412"
                                 y3="-2.272743"
                                 z3="1.38721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.253063"
                                 y3="-2.667079"
                                 z3="-0.328994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.742373"
                                 y3="-2.198811"
                                 z3="0.48405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.01439"
                                 y3="-2.155741"
                                 z3="-0.77426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.65677"
                                 y3="-2.02999"
                                 z3="0.95096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.175198"
                                 y3="-1.350605"
                                 z3="0.311508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                        </bondArray>
                        <formula concise="C7H13O3P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">163.04686099999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H13O3P/c1-6(8)10-7-3-4-11(2,9)5-7/h7H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,8,7,5,10,6,4,3,2,1/CRV:6.3,8.1,9.1,11.4/rA:24P4OO1O1CCCCCC3CHHHHHHHHHHHHH/rB:;s1;;s1;s2s5;s1;s6s7;s1;s2s4;s10;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 3.286550 0.000000 1.495932 4.721888 0.000000 5.191544 2.258100 6.548371 0.000000 1.889759 2.349092 2.878738 4.129467 0.000000 2.689826 1.481875 3.916368 2.724901 1.512529 0.000000 1.887825 3.188551 2.883873 4.447664 2.833661 2.552542 0.000000 2.708204 2.459946 3.820009 3.173104 2.544369 1.541010 1.521507 0.000000 1.868558 3.432284 2.849736 5.587161 2.971851 3.638885 2.982634 3.862099 0.000000 4.591539 1.375464 6.032691 1.208692 3.626447 2.452510 4.122601 3.141738 4.658607 0.000000 5.414322 2.337469 6.895987 2.437929 4.631046 3.734432 5.102574 4.412032 4.960236 1.488981 0.000000 2.496890 3.297341 2.962954 4.756007 1.105513 2.187736 3.468497 3.094216 3.863426 4.451717 5.559638 0.000000 2.517099 2.401245 3.481306 4.366532 1.104268 2.186170 3.700495 3.454490 2.945138 3.658730 4.385811 1.768196 0.000000 3.687558 2.092881 4.756896 2.451819 2.203577 1.113388 3.497908 2.204376 4.708861 2.579659 3.982532 2.454682 2.739932 0.000000 2.505721 3.333598 3.586350 4.558249 3.569619 3.169271 1.101903 2.191298 2.890738 4.109529 4.835645 4.376085 4.242513 4.160649 0.000000 2.494864 4.245426 2.950654 5.290802 3.614882 3.423601 1.105116 2.193573 3.775371 5.116150 6.152145 4.005005 4.575246 4.228021 1.766533 0.000000 3.299974 3.379032 4.077323 3.688930 3.034120 2.168171 2.174092 1.111804 4.756017 3.942177 5.324166 3.207618 4.059633 2.401233 3.017560 2.348866 0.000000 3.628525 2.568365 4.827617 2.628440 3.456742 2.176483 2.178801 1.110639 4.441437 2.768756 3.981361 4.094569 4.214632 2.635860 2.366940 2.802939 1.759234 0.000000 2.482943 4.254841 3.187851 6.274583 3.937537 4.469322 3.212418 4.373888 1.095866 5.371472 5.586205 4.788786 4.025339 5.573663 2.856233 3.817458 5.252213 4.849985 0.000000 2.478051 4.048913 3.095848 6.291438 3.305574 4.271054 3.957984 4.745287 1.097234 5.306081 5.500437 4.057870 2.986777 5.254597 3.974488 4.696933 5.577972 5.399013 1.761080 0.000000 2.484333 2.723312 3.748823 4.842497 3.036298 3.348554 3.154079 3.716537 1.096665 3.810636 3.928767 4.082437 2.863749 4.380881 2.886993 4.129550 4.741681 4.078735 1.781696 1.778342 0.000000 5.578761 2.626462 7.007322 3.153946 4.640954 4.035378 5.628371 4.997197 4.983940 2.152536 1.101436 5.531241 4.143137 4.250701 5.446055 6.716747 5.904263 4.766047 5.716487 5.310912 3.962129 0.000000 5.231297 2.629306 6.717668 3.155200 4.835092 4.048231 4.862530 4.477798 4.507036 2.153518 1.100767 5.865475 4.627253 4.546500 4.380979 5.903578 5.496434 4.020111 4.958380 5.113768 3.435212 1.766377 0.000000 6.440755 3.297581 7.925379 2.643219 5.612994 4.579906 5.957484 5.151692 6.031409 2.144266 1.101649 6.485710 5.406380 4.656950 5.652828 6.957891 5.977299 4.551677 6.605357 6.592866 4.993168 1.781744 1.782158 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9328297 0.5658356 0.5137170</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="42">-9.98008 -9.91879 -9.91596 -9.91194 -9.90905 -9.89615 -6.39910 -4.61594 -4.61361 -4.61352 -1.03901 -0.95629 -0.89207 -0.77312 -0.70672 -0.68070 -0.66842 -0.61512 -0.56782 -0.50649 -0.50093 -0.46428 -0.44263 -0.43918 -0.41726 -0.41340 -0.39009 -0.38399 -0.37937 -0.36880 -0.36028 -0.35789 -0.34208 -0.34117 -0.33045 -0.32020 -0.30378 -0.29166 -0.26904 -0.24034 -0.20537 -0.20457</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="97">-0.04700 0.02776 0.04149 0.04830 0.05670 0.06157 0.07751 0.09278 0.10619 0.11260 0.11507 0.12311 0.13852 0.14177 0.15751 0.15983 0.16784 0.17660 0.18302 0.18876 0.19902 0.21543 0.21863 0.22715 0.23678 0.24828 0.26128 0.26564 0.27375 0.27630 0.29489 0.30062 0.30917 0.32401 0.33564 0.35421 0.36907 0.39280 0.41945 0.42951 0.44899 0.45437 0.48912 0.49864 0.51298 0.54513 0.55116 0.57262 0.60506 0.61281 0.64882 0.67436 0.71087 0.75269 0.79569 0.83223 0.84318 0.84400 0.85736 0.87592 0.90974 0.92348 0.94856 0.98130 0.99072 1.02223 1.03410 1.04387 1.06256 1.07758 1.10192 1.12615 1.13612 1.14793 1.16077 1.18912 1.28989 1.32962 1.36767 1.58892 1.64521 1.73102 4.73178 4.76928 4.83040 6.37715 22.37428 22.45657 22.57166 22.58341 22.60729 22.63844 22.66295 41.50496 41.52262 41.57591 166.77525</array>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="144">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="144">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  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="144">0.74221 1.22735 0.95350 1.02764 0.99508 0.39443 1.83384 1.83179 1.83101 0.16448 0.16480 0.16530 0.59988 0.59706 0.58436 0.08891 0.32498 0.33850 1.13235 0.85933 0.94682 0.88690 1.03524 1.16279 1.24377 0.17750 0.36172 0.45452 1.13251 0.85922 0.94954 1.00923 1.02308 1.18981 1.18491 0.34542 0.48767 0.48937 1.13245 0.85922 0.97339 0.83723 1.27166 1.11684 1.02360 0.40267 0.22594 0.37336 1.17417 0.81416 0.70217 0.80187 0.88685 0.92820 0.90517 0.12727 0.25494 0.18524 1.17448 0.81403 0.74884 0.54626 0.83954 0.78436 0.91267 0.05509 0.05672 0.10369 1.17418 0.81425 0.70351 0.77170 0.89684 0.91231 0.90466 0.16092 0.21990 0.17728 1.17426 0.81424 0.72398 0.60758 0.90375 0.90762 0.86456 0.14506 0.15992 0.11912 1.17415 0.81434 0.71135 0.81056 0.94023 0.88813 0.93444 0.22393 0.19493 0.24774 1.17457 0.81401 0.81320 0.18278 0.81212 0.92778 0.73686 0.06371 0.04791 0.14355 1.17413 0.81431 0.72571 0.71275 0.93560 0.88747 0.93777 0.21032 0.16592 0.21248 0.50211 0.21393 0.50175 0.22278 0.51037 0.21369 0.50948 0.23076 0.50458 0.20790 0.50860 0.25412 0.50806 0.22859 0.50534 0.23529 0.50420 0.22864 0.50320 0.23679 0.50369 0.24339 0.50432 0.24767 0.50459 0.24884</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.5380 -2.0980 0.7615</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1832</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-100.9103 -69.3174 -68.3980</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.5273 -2.4970 -0.2740</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-21.3684 10.2245 11.1439 -5.5273 -2.4970 -0.2740</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">154.0062 14.0857 1.6037 9.0913 -32.7570 14.2488 13.7047 5.4448 0.3866 -0.9711</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2536.8638 -572.2308 -319.7930 -56.0512 -10.9581 -3.5181 1.9829 24.2372 -6.5413 -430.2056 -384.5169 -141.7117 3.5750 6.4578 1.0507</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="-2.162219"
                                 y3="-0.237445"
                                 z3="0.042124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.098988"
                                 y3="-0.417375"
                                 z3="-0.342496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.704109"
                                 y3="0.213786"
                                 z3="-0.138078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.005097"
                                 y3="0.926195"
                                 z3="-0.239363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.984233"
                                 y3="0.230298"
                                 z3="-1.384456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.277967"
                                 y3="0.790663"
                                 z3="-0.718459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.141012"
                                 y3="0.692579"
                                 z3="1.361045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.125288"
                                 y3="1.551946"
                                 z3="0.569296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.923509"
                                 y3="-2.074385"
                                 z3="0.361245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.470143"
                                 y3="-0.198746"
                                 z3="-0.128219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.161405"
                                 y3="-1.49532"
                                 z3="0.231782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.496355"
                                 y3="1.007834"
                                 z3="-1.977363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.763603"
                                 y3="-0.63509"
                                 z3="-2.027874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.891282"
                                 y3="1.417648"
                                 z3="-1.387863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.635571"
                                 y3="-0.044082"
                                 z3="2.00741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.833737"
                                 y3="1.294095"
                                 z3="1.970224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.595422"
                                 y3="2.50571"
                                 z3="0.261118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.769357"
                                 y3="1.8032"
                                 z3="1.162834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.396077"
                                 y3="-2.336326"
                                 z3="1.322036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.415921"
                                 y3="-2.6434"
                                 z3="-0.443947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.84723"
                                 y3="-2.310449"
                                 z3="0.388263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.02937"
                                 y3="-2.23501"
                                 z3="-0.576763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.717583"
                                 y3="-1.925223"
                                 z3="1.146613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.232996"
                                 y3="-1.310102"
                                 z3="0.392391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                        </bondArray>
                        <formula concise="C7H13O3P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">163.04686099999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H13O3P/c1-6(8)10-7-3-4-11(2,9)5-7/h7H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,8,7,5,10,6,4,3,2,1/CRV:6.3,8.1,9.1,11.4/rA:24P4OO1O1CCCCCC3CHHHHHHHHHHHHH/rB:;s1;;s1;s2s5;s1;s6s7;s1;s2s4;s10;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 3.288735 0.000000 1.616635 4.848700 0.000000 5.304191 2.334324 6.747684 0.000000 1.908289 2.417637 2.991899 4.208356 0.000000 2.754995 1.508237 4.065287 2.772209 1.533202 0.000000 1.909806 3.025169 3.007670 4.450405 2.788558 2.519416 0.000000 2.762049 2.491674 3.885744 3.293145 2.510316 1.549348 1.548249 0.000000 1.879673 3.518014 2.942038 5.801325 3.039947 3.771042 3.044338 4.053043 0.000000 4.635654 1.404913 6.188026 1.250609 3.700665 2.476479 4.006596 3.207447 4.802267 0.000000 5.473499 2.396941 7.084710 2.471870 4.772451 3.800380 4.957109 4.494674 5.119417 1.512794 0.000000 2.464229 3.382279 2.981218 4.826011 1.103798 2.186372 3.372036 2.943018 3.892508 4.539634 5.730691 0.000000 2.529652 2.521338 3.597012 4.454154 1.100710 2.198229 3.659223 3.454832 3.020735 3.775738 4.609959 1.799632 0.000000 3.756070 2.122085 4.912115 2.455360 2.219767 1.103344 3.494630 2.209507 4.814221 2.586936 4.032628 2.493245 2.713300 0.000000 2.496075 2.944503 3.753070 4.386786 3.420760 2.993612 1.102691 2.208136 2.913893 3.772306 4.435761 4.210213 4.080343 3.999477 0.000000 2.484166 4.108367 3.018327 5.332161 3.620386 3.455684 1.101267 2.224384 3.734104 5.015518 5.979503 3.972306 4.566369 4.326401 1.796581 0.000000 3.166656 3.432171 3.882809 3.963469 2.834887 2.159575 2.189738 1.107097 4.769812 4.106502 5.488428 2.840090 3.890038 2.472510 3.090726 2.433614 0.000000 3.743576 2.702892 4.922450 2.780976 3.469551 2.192249 2.218621 1.102636 4.788501 2.926991 4.179591 3.953087 4.298354 2.582551 2.469733 2.772574 1.780234 0.000000 2.469447 4.320708 3.216512 6.500361 3.988228 4.592624 3.278868 4.565278 1.102295 5.509318 5.725518 4.783194 4.096471 5.678258 2.970438 3.730460 5.273824 5.213540 0.000000 2.467641 4.161738 3.149047 6.493943 3.345509 4.373235 4.001518 4.886163 1.102080 5.472626 5.734218 4.065523 3.045044 5.321719 3.991898 4.655215 5.506784 5.700877 1.792591 0.000000 2.479185 2.811672 3.848449 5.070522 3.101080 3.479626 3.170298 3.933455 1.102195 3.966233 4.093662 4.126567 2.941350 4.480598 2.793359 4.058145 4.824413 4.487251 1.808738 1.806716 0.000000 5.596953 2.661777 7.178356 3.179252 4.779029 4.092065 5.451419 5.060273 5.043478 2.158772 1.103775 5.741071 4.364872 4.309434 4.990983 6.526219 6.026242 4.943784 5.749016 5.462199 3.995621 0.000000 5.280242 2.666628 6.889406 3.183422 4.975542 4.099543 4.667722 4.528346 4.709436 2.160357 1.103952 6.009935 4.884718 4.575339 3.939962 5.635322 5.602969 4.206778 5.133157 5.422041 3.664885 1.778540 0.000000 6.494001 3.340513 8.099461 2.628283 5.722717 4.614050 5.816269 5.217016 6.203842 2.147975 1.099277 6.619216 5.592792 4.666581 5.283374 6.787978 6.155589 4.720490 6.772148 6.832660 5.177780 1.800953 1.801028 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8928429 0.5465320 0.4928905</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= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 4656 NPrTT= 22847 LenC2= 4410 LenP2D= 14836.</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= 144 RedAO= T EigKep= 2.78D-03 NBF= 144</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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= 141 141 141 141 142 MxSgAt= 24 MxSgA2= 24.</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">-840.258234987049</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.055340801708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.202894185341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.503682401987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.448341600280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.656091321311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.152408919324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.719933515768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063842194457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.729164181045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009230665277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.730460915948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001296734903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.730833124494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000372208546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.730840888976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007764482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.730842291860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001402885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.730978714973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000136423113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.730978504913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000210060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.730978959714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000454801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.730979028646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.730979035923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.730979037252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.730979037378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.730979037379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-840.730979037</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.381603072383e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.518924594032e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.070219039947e+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=56108794.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82534 IEndB=       82534 NGot=   402653184 MDV=   348068631</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   348068631 LenY=   348047454</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=  10440 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.39197311e+00 -8.25430926e-01 2.99596396e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">15 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.094188695 -0.033174760 0.019121926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015128956 -0.019271839 -0.000374045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.116693942 0.026185514 -0.020518872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034501589 0.058950880 0.001821997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007394130 0.003103582 -0.006820581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016571745 0.007668720 -0.009745685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003799573 -0.001547206 0.006337540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015501939 0.021907618 0.006025760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001284495 -0.008342125 0.001144576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018665734 -0.041398757 0.000237639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016362511 -0.013121162 0.003669845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002907702 0.001839115 0.005061789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001134280 0.000586891 0.004335957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003848905 -0.001034773 0.004426328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000013261 -0.003809572 -0.002446264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002025573 -0.002242304 -0.004400011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000754119 -0.003686615 -0.002006033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001885304 0.000485104 -0.005031737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002974930 0.002142408 0.005049671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002349856 0.000202330 -0.004979284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004408126 0.001946174 -0.000141151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002016656 0.000360883 -0.001988948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002810836 0.000392707 0.001409954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000683901 0.001857187 -0.000190370</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.116693942</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.021914158</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-840.753942643857</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.753965062532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022418675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.753964342624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000719908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.753965255033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000912409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.753965273458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.753965281397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.753965281649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.753965281688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.753965281691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-840.753965282</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.373730651777e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.492337166251e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.057439431114e+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=56108794.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82534 IEndB=       82534 NGot=   402653184 MDV=   348068631</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   348068631 LenY=   348047454</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=  10440 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="144">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="144">O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="144">-76.421273 -18.818113 -18.774806 -18.700850 -10.044865 -9.983691 -9.923039 -9.921506 -9.918597 -9.915019 -9.906551 -6.396908 -4.613189 -4.612291 -4.612131 -1.019107 -0.943607 -0.841414 -0.768626 -0.702320 -0.676343 -0.671365 -0.616513 -0.567627 -0.506167 -0.498038 -0.460973 -0.441748 -0.439176 -0.417247 -0.412575 -0.394316 -0.387826 -0.384487 -0.370211 -0.360500 -0.357673 -0.340464 -0.334399 -0.324500 -0.320422 -0.309011 -0.291947 -0.270776 -0.240978 -0.192792 -0.191963 -0.060204 0.020024 0.027273 0.037243 0.043960 0.046525 0.076802 0.088904 0.099473 0.107482 0.110764 0.120810 0.131231 0.146533 0.150444 0.156648 0.160359 0.167134 0.170567 0.180075 0.182103 0.195112 0.208072 0.214709 0.235288 0.241491 0.251593 0.253986 0.261953 0.275077 0.284065 0.293272 0.305791 0.317210 0.336472 0.342951 0.364927 0.382598 0.398609 0.427301 0.430148 0.438612 0.476589 0.485073 0.498260 0.519358 0.557891 0.567683 0.586801 0.619734 0.640795 0.687275 0.705259 0.768508 0.782543 0.815270 0.826776 0.838944 0.852630 0.869366 0.896866 0.908777 0.944465 0.978214 0.995855 1.027483 1.036088 1.040304 1.055775 1.078404 1.102651 1.122559 1.129130 1.140832 1.153751 1.178437 1.279706 1.304916 1.339194 1.548173 1.640704 1.713415 4.721478 4.776501 4.786306 6.352516 22.355974 22.457652 22.562185 22.579699 22.595158 22.620713 22.648317 41.490692 41.509240 41.537897 166.738186</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="144">106.131875 29.115962 29.117113 29.120419 15.958221 15.960118 15.957347 15.954824 15.954000 15.955527 15.954464 15.600167 14.662979 14.668818 14.668987 2.478891 2.796302 2.605416 1.577685 1.527188 1.448706 1.519639 1.521916 1.658148 1.514608 1.677546 1.458236 1.355915 1.368446 1.156334 1.697662 1.172350 1.161595 1.093389 1.294215 1.415922 1.500027 1.319418 1.445874 1.559841 1.460104 1.933632 2.258468 2.289992 2.434600 2.096950 2.106702 2.257670 2.375754 1.883253 1.841025 1.737550 1.595833 1.482595 1.254763 1.246506 1.239406 1.346077 1.156947 1.121814 1.249272 1.397676 1.334698 1.134558 1.138517 1.960242 1.331344 1.409295 1.382808 1.399779 1.399846 1.270424 1.335469 1.397224 1.633016 1.657739 1.513985 1.543233 1.554872 1.585843 1.689543 1.830200 2.120177 1.852890 2.350950 1.844586 1.883349 2.179557 2.388176 2.956666 2.001953 2.424017 2.406798 2.158816 2.028033 2.677614 2.243584 2.517651 2.373806 2.666770 2.479859 2.646627 2.791388 2.695263 2.696447 3.008169 2.899902 2.890560 2.798292 3.061387 3.000305 3.132661 2.694023 2.657956 2.628427 2.692710 2.679289 2.778920 2.673547 2.762455 2.592738 2.667365 2.724431 2.835366 3.022305 2.943238 4.917140 5.161117 5.154699 11.473445 11.508530 11.542745 25.495912 57.405109 57.416851 57.396891 57.406302 57.387696 57.373545 57.391435 105.849747 105.845216 105.848007 431.504944</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.373730651777D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1018.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-12T16:16:32.000+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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">P O O O C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">1.134881 -0.260924 -0.670754 -0.216369 -0.780057 -0.035685 -0.735551 -0.420084 -0.939804 0.283497 -0.776473 0.283963 0.275462 0.275942 0.259756 0.287519 0.237280 0.263349 0.259368 0.267163 0.260010 0.252922 0.248009 0.246578</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="42">-9.98369 -9.92304 -9.92151 -9.91860 -9.91502 -9.90655 -6.39691 -4.61319 -4.61229 -4.61213 -1.01911 -0.94361 -0.84141 -0.76863 -0.70232 -0.67634 -0.67136 -0.61651 -0.56763 -0.50617 -0.49804 -0.46097 -0.44175 -0.43918 -0.41725 -0.41257 -0.39432 -0.38783 -0.38449 -0.37021 -0.36050 -0.35767 -0.34046 -0.33440 -0.32450 -0.32042 -0.30901 -0.29195 -0.27078 -0.24098 -0.19279 -0.19196</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="97">-0.06020 0.02002 0.02727 0.03724 0.04396 0.04652 0.07680 0.08890 0.09947 0.10748 0.11076 0.12081 0.13123 0.14653 0.15044 0.15665 0.16036 0.16713 0.17057 0.18007 0.18210 0.19511 0.20807 0.21471 0.23529 0.24149 0.25159 0.25399 0.26195 0.27508 0.28406 0.29327 0.30579 0.31721 0.33647 0.34295 0.36493 0.38260 0.39861 0.42730 0.43015 0.43861 0.47659 0.48507 0.49826 0.51936 0.55789 0.56768 0.58680 0.61973 0.64079 0.68728 0.70526 0.76851 0.78254 0.81527 0.82678 0.83894 0.85263 0.86937 0.89687 0.90878 0.94447 0.97821 0.99585 1.02748 1.03609 1.04030 1.05578 1.07840 1.10265 1.12256 1.12913 1.14083 1.15375 1.17844 1.27971 1.30492 1.33919 1.54817 1.64070 1.71342 4.72148 4.77650 4.78631 6.35252 22.35597 22.45765 22.56219 22.57970 22.59516 22.62071 22.64832 41.49069 41.50924 41.53790 166.73819</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="144">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="144">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="144">-76.42127 -18.81811 -18.77481 -18.70085 -10.04487 -9.98369 -9.92304 -9.92151 -9.91860 -9.91502 -9.90655 -6.39691 -4.61319 -4.61229 -4.61213 -1.01911 -0.94361 -0.84141 -0.76863 -0.70232 -0.67634 -0.67136 -0.61651 -0.56763 -0.50617 -0.49804 -0.46097 -0.44175 -0.43918 -0.41725 -0.41257 -0.39432 -0.38783 -0.38449 -0.37021 -0.36050 -0.35767 -0.34046 -0.33440 -0.32450 -0.32042 -0.30901 -0.29195 -0.27078 -0.24098 -0.19279 -0.19196 -0.06020 0.02002 0.02727 0.03724 0.04396 0.04652 0.07680 0.08890 0.09947 0.10748 0.11076 0.12081 0.13123 0.14653 0.15044 0.15665 0.16036 0.16713 0.17057 0.18007 0.18210 0.19511 0.20807 0.21471 0.23529 0.24149 0.25159 0.25399 0.26195 0.27508 0.28406 0.29327 0.30579 0.31721 0.33647 0.34295 0.36493 0.38260 0.39861 0.42730 0.43015 0.43861 0.47659 0.48507 0.49826 0.51936 0.55789 0.56768 0.58680 0.61973 0.64079 0.68728 0.70526 0.76851 0.78254 0.81527 0.82678 0.83894 0.85263 0.86937 0.89687 0.90878 0.94447 0.97821 0.99585 1.02748 1.03609 1.04030 1.05578 1.07840 1.10265 1.12256 1.12913 1.14083 1.15375 1.17844 1.27971 1.30492 1.33919 1.54817 1.64070 1.71342 4.72148 4.77650 4.78631 6.35252 22.35597 22.45765 22.56219 22.57970 22.59516 22.62071 22.64832 41.49069 41.50924 41.53790 166.73819</array>
                        <matrix cols="144"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                               size="144">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  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="144">0.74223 1.22732 0.95401 1.02737 0.99556 0.43700 1.83157 1.83102 1.83045 0.16422 0.16509 0.16571 0.59200 0.58231 0.56960 0.12004 0.31898 0.36483 1.13243 0.85928 0.95008 0.90571 1.02221 1.14840 1.23885 0.19435 0.37068 0.45823 1.13272 0.85910 0.96054 1.01805 0.93629 1.18546 1.18700 0.36646 0.50686 0.51557 1.13254 0.85915 0.97696 0.85894 1.25167 1.09959 1.02325 0.40811 0.25024 0.38386 1.17421 0.81416 0.70341 0.80363 0.87018 0.92905 0.90224 0.12768 0.26540 0.17917 1.17452 0.81403 0.74881 0.55713 0.84178 0.76875 0.90848 0.05023 0.05000 0.11476 1.17424 0.81425 0.70550 0.77186 0.89169 0.90031 0.89667 0.17340 0.21313 0.17496 1.17429 0.81424 0.72516 0.62338 0.90682 0.89414 0.86212 0.17077 0.12388 0.12054 1.17418 0.81436 0.71282 0.81104 0.94039 0.86904 0.93644 0.21729 0.18658 0.24873 1.17470 0.81403 0.81444 0.21985 0.79348 0.90512 0.72211 0.06160 0.04058 0.15215 1.17417 0.81432 0.72659 0.71819 0.93341 0.88054 0.93261 0.20677 0.16344 0.20540 0.50228 0.21259 0.50433 0.22882 0.51220 0.20655 0.50846 0.23534 0.50574 0.21277 0.50964 0.25745 0.51061 0.21959 0.50225 0.23594 0.50200 0.22860 0.50109 0.24429 0.50282 0.24712 0.50317 0.25205 0.50483 0.24423</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">P O O O C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">1.080697 -0.280223 -0.668051 -0.244303 -0.769127 -0.028491 -0.715996 -0.415352 -0.910871 0.301945 -0.755442 0.285130 0.266854 0.281244 0.256196 0.281488 0.232906 0.269792 0.261815 0.269406 0.254614 0.250057 0.244775 0.250935</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">1.48012059e+00 -9.56499366e-01 2.66842594e-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">3.7621 -2.4312 0.6782</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5303</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-102.9413 -69.0657 -68.8732</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.3887 -0.3181 -0.4205</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-22.6479 11.2277 11.4202 -4.3887 -0.3181 -0.4205</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">159.6022 14.0948 0.1979 8.8831 -38.5889 12.6715 12.8811 4.9580 -0.3117 0.2339</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2666.9535 -594.6874 -318.6707 -50.3432 16.2015 -7.7496 11.4769 21.8190 4.3158 -447.0460 -396.9292 -143.2953 7.7458 8.7184 -0.2888</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">-840.7539653</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.965E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.897E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-16.8381254,8.3474911,8.4906343,-3.2629078,-0.2365021,-0.3126224</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H13O3P1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.4801206 -0.9564994 0.2668426</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="-2.16221887"
                        y3="-0.23744463"
                        z3="0.04212404">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000170068 -0.000024787 0.000016177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000018243 0.000023784 -0.000015852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000194121 0.000077524 -0.000020201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000031741 0.000036546 -0.000031478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000053969 0.000027055 -0.000051881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000031007 -0.000031955 -0.000009593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000050460 0.000004898 0.000021822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000013103 0.000003481 0.000039492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000005758 -0.000053253 0.000003071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000005628 -0.000086274 0.000034434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000015986 -0.000017135 0.000007252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000024988 -0.000008359 -0.000003925</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000001262 -0.000016007 0.000033027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000005438 0.000007607 -0.000002171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000014148 0.000009933 0.000001158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001790 0.000016201 0.000009048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000010143 -0.000001921 -0.000010614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003962 -0.000006596 -0.000018393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000006926 0.000012312 0.000002081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001350 0.000008500 0.000022623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000104 0.000026023 0.000002805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004143 -0.000004692 -0.000003088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000013022 -0.000005004 -0.000017474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000010281 0.000002120 -0.000008320</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.09898762"
                        y3="-0.41737467"
                        z3="-0.34249599"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.70410926"
                        y3="0.21378606"
                        z3="-0.13807787"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.00509705"
                        y3="0.92619476"
                        z3="-0.23936254"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.98423252"
                        y3="0.23029828"
                        z3="-1.38445586"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.27796695"
                        y3="0.79066345"
                        z3="-0.71845871"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.1410124"
                        y3="0.69257906"
                        z3="1.36104492"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.12528824"
                        y3="1.55194607"
                        z3="0.56929597"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.92350934"
                        y3="-2.07438495"
                        z3="0.36124477"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.47014272"
                        y3="-0.19874648"
                        z3="-0.1282189"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.1614047"
                        y3="-1.49531992"
                        z3="0.23178155"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.49635476"
                        y3="1.0078338"
                        z3="-1.97736341"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.76360321"
                        y3="-0.63509011"
                        z3="-2.02787416"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.89128219"
                        y3="1.4176485"
                        z3="-1.38786305"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.63557127"
                        y3="-0.04408193"
                        z3="2.00740962"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.83373726"
                        y3="1.29409494"
                        z3="1.97022395"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.59542196"
                        y3="2.50570995"
                        z3="0.26111812"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.76935723"
                        y3="1.80319989"
                        z3="1.16283405"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.39607743"
                        y3="-2.33632595"
                        z3="1.32203602"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.41592115"
                        y3="-2.64340029"
                        z3="-0.44394678"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.8472296"
                        y3="-2.31044916"
                        z3="0.38826259"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.0293698"
                        y3="-2.23501032"
                        z3="-0.57676326"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.71758302"
                        y3="-1.92522258"
                        z3="1.14661316"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.23299599"
                        y3="-1.31010176"
                        z3="0.39239077"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">163.04686099999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H13O3P/c1-6(8)10-7-3-4-11(2,9)5-7/h7H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,8,7,5,10,6,4,3,2,1/CRV:6.3,8.1,9.1,11.4/rA:24P4OO1O1CCCCCC3CHHHHHHHHHHHHH/rB:;s1;;s1;s2s5;s1;s6s7;s1;s2s4;s10;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000290139</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H13O3P)]</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="-2.16222"
                        y3="-0.23745"
                        z3="0.04212"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.09899"
                        y3="-0.41738"
                        z3="-0.3425"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.70411"
                        y3="0.21379"
                        z3="-0.13808"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.0051"
                        y3="0.9262"
                        z3="-0.23936"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.98423"
                        y3="0.2303"
                        z3="-1.38446"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.27797"
                        y3="0.79066"
                        z3="-0.71846"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.14101"
                        y3="0.69258"
                        z3="1.36105"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.12529"
                        y3="1.55195"
                        z3="0.5693"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.92351"
                        y3="-2.07438"
                        z3="0.36125"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.47014"
                        y3="-0.19875"
                        z3="-0.12822"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.16141"
                        y3="-1.49532"
                        z3="0.23178"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.49636"
                        y3="1.00783"
                        z3="-1.97736"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.7636"
                        y3="-0.63509"
                        z3="-2.02787"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.89128"
                        y3="1.41765"
                        z3="-1.38786"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.63557"
                        y3="-0.04408"
                        z3="2.00741"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.83374"
                        y3="1.29409"
                        z3="1.97022"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.59542"
                        y3="2.50571"
                        z3="0.26112"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.76936"
                        y3="1.8032"
                        z3="1.16283"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.39608"
                        y3="-2.33633"
                        z3="1.32204"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.41592"
                        y3="-2.6434"
                        z3="-0.44395"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.84723"
                        y3="-2.31045"
                        z3="0.38826"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.02937"
                        y3="-2.23501"
                        z3="-0.57676"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.71758"
                        y3="-1.92522"
                        z3="1.14661"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.2330"
                        y3="-1.3101"
                        z3="0.39239"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
               </bondArray>
               <formula concise="C7H13O3P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">163.04686099999998</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/C7H13O3P/c1-6(8)10-7-3-4-11(2,9)5-7/h7H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,8,7,5,10,6,4,3,2,1/CRV:6.3,8.1,9.1,11.4/rA:24P4OO1O1CCCCCC3CHHHHHHHHHHHHH/rB:;s1;;s1;s2s5;s1;s6s7;s1;s2s4;s10;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;/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-10211.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=000290139-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000290139</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">31 16 16 16 12 12 12 12 12 12 12 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="24">30.9737634 15.9949146 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 0 0 0 0 0 0 0 0 0 0 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="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000234 0.000056 0.146419 0.035302</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.733385e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">756.7706925508</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">144</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">328</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">144</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">47</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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="-2.162219"
                                 y3="-0.237445"
                                 z3="0.042124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.098988"
                                 y3="-0.417375"
                                 z3="-0.342496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.704109"
                                 y3="0.213786"
                                 z3="-0.138078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.005097"
                                 y3="0.926195"
                                 z3="-0.239363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.984233"
                                 y3="0.230298"
                                 z3="-1.384456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.277967"
                                 y3="0.790663"
                                 z3="-0.718459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.141012"
                                 y3="0.692579"
                                 z3="1.361045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.125288"
                                 y3="1.551946"
                                 z3="0.569296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.923509"
                                 y3="-2.074385"
                                 z3="0.361245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.470143"
                                 y3="-0.198746"
                                 z3="-0.128219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.161405"
                                 y3="-1.49532"
                                 z3="0.231782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.496355"
                                 y3="1.007834"
                                 z3="-1.977363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.763603"
                                 y3="-0.63509"
                                 z3="-2.027874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.891282"
                                 y3="1.417648"
                                 z3="-1.387863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.635571"
                                 y3="-0.044082"
                                 z3="2.00741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.833737"
                                 y3="1.294095"
                                 z3="1.970224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.595422"
                                 y3="2.50571"
                                 z3="0.261118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.769357"
                                 y3="1.8032"
                                 z3="1.162834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.396077"
                                 y3="-2.336326"
                                 z3="1.322036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.415921"
                                 y3="-2.6434"
                                 z3="-0.443947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.84723"
                                 y3="-2.310449"
                                 z3="0.388263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.02937"
                                 y3="-2.23501"
                                 z3="-0.576763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.717583"
                                 y3="-1.925223"
                                 z3="1.146613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.232996"
                                 y3="-1.310102"
                                 z3="0.392391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                        </bondArray>
                        <formula concise="C7H13O3P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">163.04686099999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H13O3P/c1-6(8)10-7-3-4-11(2,9)5-7/h7H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,8,7,5,10,6,4,3,2,1/CRV:6.3,8.1,9.1,11.4/rA:24P4OO1O1CCCCCC3CHHHHHHHHHHHHH/rB:;s1;;s1;s2s5;s1;s6s7;s1;s2s4;s10;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 3.288735 0.000000 1.616634 4.848700 0.000000 5.304192 2.334324 6.747683 0.000000 1.908289 2.417637 2.991898 4.208357 0.000000 2.754996 1.508237 4.065287 2.772208 1.533202 0.000000 1.909807 3.025169 3.007670 4.450405 2.788559 2.519416 0.000000 2.762050 2.491674 3.885744 3.293145 2.510316 1.549348 1.548248 0.000000 1.879673 3.518014 2.942038 5.801325 3.039947 3.771042 3.044338 4.053043 0.000000 4.635654 1.404913 6.188026 1.250608 3.700665 2.476479 4.006596 3.207446 4.802268 0.000000 5.473499 2.396941 7.084710 2.471871 4.772452 3.800380 4.957109 4.494674 5.119417 1.512795 0.000000 2.464229 3.382280 2.981218 4.826011 1.103798 2.186372 3.372035 2.943018 3.892508 4.539634 5.730692 0.000000 2.529652 2.521338 3.597012 4.454153 1.100709 2.198228 3.659223 3.454832 3.020735 3.775738 4.609960 1.799632 0.000000 3.756070 2.122085 4.912114 2.455360 2.219768 1.103344 3.494630 2.209507 4.814221 2.586935 4.032628 2.493245 2.713299 0.000000 2.496075 2.944503 3.753071 4.386786 3.420761 2.993612 1.102691 2.208136 2.913893 3.772306 4.435761 4.210213 4.080343 3.999477 0.000000 2.484167 4.108367 3.018327 5.332161 3.620387 3.455684 1.101267 2.224384 3.734104 5.015518 5.979503 3.972306 4.566369 4.326401 1.796581 0.000000 3.166656 3.432171 3.882809 3.963469 2.834888 2.159575 2.189738 1.107098 4.769812 4.106501 5.488429 2.840090 3.890038 2.472510 3.090726 2.433614 0.000000 3.743576 2.702893 4.922449 2.780976 3.469551 2.192250 2.218620 1.102636 4.788501 2.926991 4.179592 3.953087 4.298353 2.582551 2.469733 2.772574 1.780234 0.000000 2.469446 4.320708 3.216512 6.500361 3.988228 4.592624 3.278868 4.565278 1.102294 5.509318 5.725518 4.783193 4.096471 5.678257 2.970438 3.730460 5.273824 5.213539 0.000000 2.467640 4.161738 3.149047 6.493943 3.345509 4.373234 4.001518 4.886163 1.102081 5.472626 5.734219 4.065523 3.045043 5.321718 3.991898 4.655215 5.506784 5.700876 1.792591 0.000000 2.479184 2.811673 3.848448 5.070523 3.101080 3.479626 3.170298 3.933455 1.102194 3.966233 4.093663 4.126567 2.941350 4.480598 2.793359 4.058144 4.824413 4.487251 1.808737 1.806716 0.000000 5.596953 2.661776 7.178355 3.179252 4.779029 4.092065 5.451418 5.060272 5.043478 2.158772 1.103775 5.741072 4.364872 4.309433 4.990983 6.526219 6.026242 4.943784 5.749015 5.462199 3.995622 0.000000 5.280242 2.666627 6.889406 3.183422 4.975542 4.099543 4.667721 4.528346 4.709436 2.160358 1.103952 6.009935 4.884718 4.575339 3.939963 5.635322 5.602970 4.206779 5.133157 5.422040 3.664885 1.778540 0.000000 6.494001 3.340513 8.099461 2.628283 5.722718 4.614050 5.816269 5.217016 6.203842 2.147975 1.099276 6.619216 5.592792 4.666581 5.283374 6.787978 6.155589 4.720490 6.772148 6.832660 5.177780 1.800952 1.801028 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H13O3P</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="1.969592"
                                 y3="0.172625"
                                 z3="-0.011132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.301222"
                                 y3="0.331949"
                                 z3="-0.314725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.506219"
                                 y3="-0.289954"
                                 z3="-0.206849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.202621"
                                 y3="-1.001346"
                                 z3="-0.077915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.752639"
                                 y3="-0.378959"
                                 z3="-1.373609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.490031"
                                 y3="-0.897206"
                                 z3="-0.640192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.986339"
                                 y3="-0.675595"
                                 z3="1.389261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.050384"
                                 y3="-1.580096"
                                 z3="0.679221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.738389"
                                 y3="2.025625"
                                 z3="0.203587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.665687"
                                 y3="0.127776"
                                 z3="-0.049526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.347686"
                                 y3="1.444235"
                                 z3="0.251074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.248648"
                                 y3="-1.191155"
                                 z3="-1.932789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.513439"
                                 y3="0.446401"
                                 z3="-2.06145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.121277"
                                 y3="-1.562743"
                                 z3="-1.253344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.498533"
                                 y3="0.099006"
                                 z3="2.00405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.69628"
                                 y3="-1.240026"
                                 z3="2.013912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.411742"
                                 y3="-2.55106"
                                 z3="0.415904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.927915"
                                 y3="-1.794462"
                                 z3="1.311512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.237369"
                                 y3="2.344406"
                                 z3="1.133345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.20768"
                                 y3="2.54481"
                                 z3="-0.647762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.663091"
                                 y3="2.263818"
                                 z3="0.246392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.238864"
                                 y3="2.133898"
                                 z3="-0.603819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.878859"
                                 y3="1.927939"
                                 z3="1.125684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.414228"
                                 y3="1.26993"
                                 z3="0.452357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                        </bondArray>
                        <formula concise="C7H13O3P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">163.04686099999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H13O3P/c1-6(8)10-7-3-4-11(2,9)5-7/h7H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,8,7,5,10,6,4,3,2,1/CRV:6.3,8.1,9.1,11.4/rA:24P4OO1O1CCCCCC3CHHHHHHHHHHHHH/rB:;s1;;s1;s2s5;s1;s6s7;s1;s2s4;s10;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8928427 0.5465319 0.4928905</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= 4656 NPrTT= 22847 LenC2= 4410 LenP2D= 14836.</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= 144 RedAO= T EigKep= 2.78D-03 NBF= 144</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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= 141 141 141 141 142 MxSgAt= 24 MxSgA2= 24.</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">-840.274992922469</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.359502981914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084510059446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.339608308043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.019894673872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.967416441262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.372191866781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.967438989985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022548723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.774433247967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.193005742018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.233920445795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.459487197829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.379082559041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145162113246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.718838956563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.339756397521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.736851744213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018012787650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.752918419217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016066675004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.753887477116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000969057899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.753925717264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038240148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.753929266605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003549341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.753929834459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000567854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.753929856672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.753929858653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.753929858894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.753929858924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.753929858935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-840.753929859</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">8.373732728128e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.492337337185e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.057439441963e+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=56109034.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82774 IEndB=       82774 NGot=   402653184 MDV=   348068391</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   348068391 LenY=   348047214</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=  10440 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=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 402652796 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=56033394.</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= 10440 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 6.08D-15 1.33D-09 XBig12= 1.62D+02 4.79D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 6.08D-15 1.33D-09 XBig12= 7.53D+01 2.16D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 6.08D-15 1.33D-09 XBig12= 1.86D-01 5.37D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 6.08D-15 1.33D-09 XBig12= 8.61D-05 1.22D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">41 vectors produced by pass 4 Test12= 6.08D-15 1.33D-09 XBig12= 6.18D-09 7.82D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 6.08D-15 1.33D-09 XBig12= 4.41D-13 9.58D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 334 with 75 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 105.36 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">125.761 0.466 104.099 -2.903 1.166 86.209</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">219.099 5.035 182.568 -9.819 3.107 143.226</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">PT827.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-12T16:20:21.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-76.42126 -18.81812 -18.77481 -18.70085 -10.04487 -9.98369 -9.92304 -9.92151 -9.91859 -9.91501 -9.90655 -6.39690 -4.61318 -4.61228 -4.61213 -1.01911 -0.94361 -0.84141 -0.76863 -0.70232 -0.67634 -0.67137 -0.61651 -0.56763 -0.50617 -0.49804 -0.46097 -0.44175 -0.43918 -0.41725 -0.41257 -0.39432 -0.38783 -0.38449 -0.37021 -0.36050 -0.35767 -0.34047 -0.33440 -0.32450 -0.32042 -0.30901 -0.29195 -0.27078 -0.24098 -0.19279 -0.19197</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="97">-0.06020 0.02004 0.02729 0.03725 0.04397 0.04654 0.07681 0.08891 0.09947 0.10748 0.11077 0.12081 0.13124 0.14654 0.15045 0.15665 0.16036 0.16714 0.17057 0.18007 0.18211 0.19511 0.20807 0.21471 0.23530 0.24150 0.25159 0.25399 0.26196 0.27510 0.28407 0.29327 0.30580 0.31723 0.33648 0.34295 0.36495 0.38261 0.39861 0.42734 0.43015 0.43862 0.47660 0.48508 0.49825 0.51935 0.55790 0.56770 0.58684 0.61972 0.64082 0.68727 0.70525 0.76851 0.78254 0.81529 0.82678 0.83895 0.85263 0.86936 0.89686 0.90878 0.94446 0.97822 0.99586 1.02750 1.03609 1.04031 1.05577 1.07840 1.10264 1.12255 1.12914 1.14083 1.15375 1.17844 1.27969 1.30490 1.33919 1.54817 1.64070 1.71343 4.72148 4.77650 4.78631 6.35252 22.35597 22.45765 22.56219 22.57970 22.59516 22.62071 22.64832 41.49069 41.50924 41.53790 166.73819</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">P O O O C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">1.080870 -0.280283 -0.668054 -0.244304 -0.769047 -0.028463 -0.716005 -0.415296 -0.910898 0.301956 -0.755457 0.285075 0.266795 0.281240 0.256152 0.281463 0.232883 0.269773 0.261824 0.269404 0.254603 0.250054 0.244782 0.250934</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">P O O O C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">1.080870 -0.280283 -0.668054 -0.244304 -0.217177 0.252777 -0.178390 0.087359 -0.125068 0.301956 -0.009688</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">-1.47292589e+00 9.72070238e-01 2.50059761e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.25761007e+02 4.66118318e-01 1.04099494e+02 -2.90282261e+00 1.16562922e+00 8.62091192e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-22.0815 -11.7298 -7.9392 -0.0024 -0.0017 0.0012 18.2096 44.6467 54.5102</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="66">11.3000 43.6276 54.3285 75.9963 136.9377 159.3214 168.4592 199.2259 235.4605 251.7932 271.7656 311.5260 364.4578 414.4782 461.4564 562.1690 593.6545 598.1311 614.4449 664.6804 700.2747 761.8272 834.6249 852.2695 875.1126 909.4788 916.1953 919.6440 962.9010 987.4327 996.5127 1015.7948 1041.1455 1070.3115 1106.9611 1141.2671 1170.2612 1198.8367 1218.1611 1259.3446 1281.7764 1314.4107 1319.8320 1331.1662 1383.3176 1413.5447 1433.4504 1436.4214 1448.6121 1451.6415 1455.3986 1457.8530 1652.8092 3004.7650 3007.2263 3009.0655 3036.6909 3037.7045 3060.5388 3082.3372 3094.8250 3116.9978 3120.3321 3126.4435 3128.8911 3143.4314</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">1.0548 4.2722 6.8452 3.1414 3.1293 1.2317 2.3445 7.4809 2.8941 3.1518 4.0127 2.4234 2.8708 2.5152 5.0222 3.2416 3.8328 5.4427 4.5205 2.9960 3.5900 2.0495 2.5543 2.3122 3.1313 1.6930 2.4256 2.2306 1.5369 2.0421 1.8075 2.4463 1.6678 1.8554 1.0722 1.4315 1.4504 2.8331 1.6535 1.2068 1.5364 1.4739 1.1779 1.2917 1.2464 1.0893 1.0693 1.0611 1.0492 1.0621 1.0473 1.0868 9.3916 1.0311 1.0370 1.0634 1.0602 1.0609 1.0866 1.0996 1.0974 1.1051 1.1046 1.1016 1.1023 1.1007</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0001 0.0048 0.0119 0.0107 0.0346 0.0184 0.0392 0.1749 0.0945 0.1177 0.1746 0.1386 0.2247 0.2546 0.6301 0.6036 0.7959 1.1473 1.0055 0.7799 1.0372 0.7008 1.0483 0.9895 1.4129 0.8251 1.1996 1.1115 0.8396 1.1731 1.0575 1.4872 1.0652 1.2523 0.7741 1.0986 1.1703 2.3990 1.4456 1.1276 1.4873 1.5003 1.2089 1.3486 1.4053 1.2823 1.2945 1.2900 1.2972 1.3187 1.3070 1.3609 15.1159 5.4852 5.5253 5.6731 5.7605 5.7680 5.9968 6.1554 6.1928 6.3257 6.3365 6.3442 6.3584 6.4081</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">1.0660 5.2396 5.0122 0.5252 4.7440 1.3756 6.7891 6.8809 2.8897 11.7614 11.3990 2.8464 6.5676 1.1191 5.6045 7.5889 6.5713 12.0287 3.8113 24.3596 12.0092 0.5556 3.1867 15.9401 34.1097 7.5377 52.3463 31.6980 21.7075 169.2902 0.9603 68.9544 8.0834 13.8656 10.3407 78.6968 35.9500 303.0671 1.3508 7.6794 3.5515 5.5659 20.2682 9.1845 55.0436 21.6883 14.0347 3.2433 6.6061 27.4594 18.6875 10.6634 183.7166 5.6692 1.3540 16.2530 11.5571 1.3548 14.4646 9.8133 7.4245 7.1524 3.8888 5.9774 6.6932 9.8123</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">15 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-840.603266</scalar>
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               </property>
               <property>
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            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="-2.162219"
                        y3="-0.237445"
                        z3="0.042124">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000080123 -0.000233556 0.000091722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000020681 -0.000003171 -0.000102047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000201192 0.000083437 -0.000019717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000028167 0.000022377 -0.000028831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000047349 0.000103417 -0.000001102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000053081 -0.000066581 0.000047922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000023883 0.000084060 -0.000062478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000052478 0.000057738 0.000053280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000009808 -0.000065483 -0.000022687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000008829 -0.000077814 -0.000000063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000019636 -0.000031737 0.000009390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000039987 -0.000002224 -0.000024930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000045464 0.000002607 0.000046931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000012643 0.000014513 -0.000007454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000022099 -0.000015305 0.000058514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000021556 0.000024387 0.000014125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000043571 -0.000023445 -0.000018007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000000712 -0.000043299 -0.000031458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000013239 0.000028657 0.000003790</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000012273 0.000010334 0.000038533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000016342 0.000126954 -0.000029558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000012687 -0.000004543 0.000005537</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000017826 0.000009245 -0.000015288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000007760 -0.000000570 -0.000006129</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.098988"
                        y3="-0.417375"
                        z3="-0.342496"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.704109"
                        y3="0.213786"
                        z3="-0.138078"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.005097"
                        y3="0.926195"
                        z3="-0.239363"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.984233"
                        y3="0.230298"
                        z3="-1.384456"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.277967"
                        y3="0.790663"
                        z3="-0.718459"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.141012"
                        y3="0.692579"
                        z3="1.361045"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.125288"
                        y3="1.551946"
                        z3="0.569296"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.923509"
                        y3="-2.074385"
                        z3="0.361245"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.470143"
                        y3="-0.198746"
                        z3="-0.128219"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.161405"
                        y3="-1.49532"
                        z3="0.231782"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.496355"
                        y3="1.007834"
                        z3="-1.977363"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.763603"
                        y3="-0.63509"
                        z3="-2.027874"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.891282"
                        y3="1.417648"
                        z3="-1.387863"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.635571"
                        y3="-0.044082"
                        z3="2.00741"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.833737"
                        y3="1.294095"
                        z3="1.970224"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.595422"
                        y3="2.50571"
                        z3="0.261118"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.769357"
                        y3="1.8032"
                        z3="1.162834"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.396077"
                        y3="-2.336326"
                        z3="1.322036"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.415921"
                        y3="-2.6434"
                        z3="-0.443947"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.84723"
                        y3="-2.310449"
                        z3="0.388263"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.02937"
                        y3="-2.23501"
                        z3="-0.576763"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.717583"
                        y3="-1.925223"
                        z3="1.146613"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.232996"
                        y3="-1.310102"
                        z3="0.392391"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">163.04686099999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H13O3P/c1-6(8)10-7-3-4-11(2,9)5-7/h7H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,8,7,5,10,6,4,3,2,1/CRV:6.3,8.1,9.1,11.4/rA:24P4OO1O1CCCCCC3CHHHHHHHHHHHHH/rB:;s1;;s1;s2s5;s1;s6s7;s1;s2s4;s10;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
