<?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-KIMIK2132</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000078591</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="-0.5426"
                        y3="0.3010"
                        z3="0.6253"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.4105"
                        y3="1.1116"
                        z3="-0.4118"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.8361"
                        y3="1.2047"
                        z3="-0.2685"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.0295"
                        y3="-3.7684"
                        z3="-0.3830"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.3677"
                        y3="0.8031"
                        z3="2.0392"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.0729"
                        y3="0.5162"
                        z3="0.0184"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.2117"
                        y3="-1.3094"
                        z3="0.3940"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.1443"
                        y3="-0.2725"
                        z3="0.6414"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.5188"
                        y3="1.9039"
                        z3="-0.1647"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.2335"
                        y3="-1.7924"
                        z3="-0.9934"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.9665"
                        y3="-1.8451"
                        z3="1.0889"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.4406"
                        y3="-0.1612"
                        z3="-0.1516"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.8297"
                        y3="1.9612"
                        z3="-0.9396"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.1483"
                        y3="-3.3127"
                        z3="-1.0469"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.0206"
                        y3="-3.3646"
                        z3="0.9853"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.7725"
                        y3="1.2233"
                        z3="-0.3257"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.3465"
                        y3="1.8094"
                        z3="0.7975"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.5697"
                        y3="0.7506"
                        z3="-1.3626"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.7340"
                        y3="1.9241"
                        z3="0.8847"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.9572"
                        y3="0.8652"
                        z3="-1.2753"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.5392"
                        y3="1.4520"
                        z3="-0.1516"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.3026"
                        y3="0.0830"
                        z3="1.6671"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.8655"
                        y3="-1.3294"
                        z3="0.6995"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.7641"
                        y3="2.4764"
                        z3="-0.7138"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.6432"
                        y3="2.3760"
                        z3="0.8176"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.6070"
                        y3="-1.3687"
                        z3="-1.5503"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.1531"
                        y3="-1.4810"
                        z3="-1.4987"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.9360"
                        y3="-1.5664"
                        z3="2.1475"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.8801"
                        y3="-1.4220"
                        z3="0.6593"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.3410"
                        y3="-0.6015"
                        z3="-1.1513"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.2423"
                        y3="-0.6965"
                        z3="0.3672"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.1793"
                        y3="2.9965"
                        z3="-1.0049"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.7102"
                        y3="1.5865"
                        z3="-1.9635"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.0300"
                        y3="-3.7822"
                        z3="-0.5938"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.0943"
                        y3="-3.6472"
                        z3="-2.0879"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.9393"
                        y3="-3.7377"
                        z3="1.4490"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.1746"
                        y3="-3.8347"
                        z3="1.5013"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.7343"
                        y3="2.2004"
                        z3="1.6035"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.1238"
                        y3="0.3021"
                        z3="-2.2452"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.1870"
                        y3="2.3852"
                        z3="1.7575"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.5841"
                        y3="0.4999"
                        z3="-2.0833"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.6194"
                        y3="1.5426"
                        z3="-0.0845"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
               </bondArray>
               <formula concise="C 14 H 21 N 2 O 4 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">291.1345609999998</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/C14H21N2O4P/c17-21(15-6-10-18-11-7-15,16-8-12-19-13-9-16)20-14-4-2-1-3-5-14/h1-5H,6-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,8,9,10,11,12,13,14,15,16,6,7,5,3,4,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,14.3,17.1,21.4/rA:42P4OOOO1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;s6;s6;s7;s7;s3s8;s3s9;s4s10;s4s11;s2;s16;s16;s17;s18;s19s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s19;s20;s21;/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-17735.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=000078591.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000078591</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">31 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 1 1 2 3 3 4 4 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">2 5 6 7 16 12 13 14 15 8 9 10 11 12 22 23 13 24 25 14 26 27 15 28 29 30 31 32 33 34 35 36 37 17 18 19 38 20 39 21 40 21 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.6251 1.5106 1.6603 1.6602 1.3693 1.4268 1.4267 1.4268 1.4267 1.469 1.469 1.4692 1.469 1.5237 1.097 1.0946 1.5239 1.0949 1.0969 1.5236 1.0937 1.0945 1.524 1.0951 1.0946 1.0969 1.0947 1.0947 1.0968 1.0969 1.0948 1.0946 1.0968 1.3909 1.3907 1.395 1.085 1.395 1.0858 1.3947 1.0861 1.3949 1.086 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="81">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">2 2 2 5 5 6 1 12 14 1 1 8 1 1 10 6 6 6 12 12 22 6 6 6 13 13 24 7 7 7 14 14 26 7 7 7 15 15 28 3 3 3 8 8 30 3 3 3 9 9 32 4 4 4 10 10 34 4 4 4 11 11 36 2 2 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 1 1 1 2 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">5 6 7 6 7 7 16 13 15 8 9 9 10 11 11 12 22 23 22 23 23 13 24 25 24 25 25 14 26 27 26 27 27 15 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 17 18 18 19 38 38 20 39 39 21 40 40 21 41 41 20 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">111.3231 104.0423 106.1421 113.9407 115.4511 104.9816 125.7266 110.5249 110.5322 116.5911 116.6011 109.7942 116.5819 116.5942 109.7982 111.1338 109.1334 110.802 109.8871 108.3517 107.4588 111.1008 110.3168 109.23 108.5581 109.9758 107.5913 111.1219 110.0038 110.7866 109.0088 108.3403 107.4813 111.0944 110.0065 110.0469 108.6902 109.2126 107.7133 110.3892 109.5585 107.6944 111.5774 109.9181 107.5857 110.3455 107.7135 109.5613 109.9148 111.5999 107.5896 110.3969 109.5507 107.7078 111.5706 109.9396 107.5577 110.342 107.7325 109.555 109.9278 111.5914 107.5766 119.7122 119.7071 120.5807 119.7098 121.2565 119.0215 119.7077 120.7333 119.556 119.9978 120.0002 120.0014 119.9984 119.9994 120.002 120.0057 120.0047 119.9895</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="113">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">5 6 7 2 2 5 5 7 7 2 2 5 5 6 6 1 1 13 13 13 12 12 12 15 15 15 14 14 14 1 1 1 9 9 9 1 1 1 8 8 8 1 1 1 11 11 11 1 1 1 10 10 10 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 2 2 18 18 2 2 17 17 16 16 38 38 16 16 39 39 17 17 40 40 18 18 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 16 16 12 12 12 13 13 13 14 14 14 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="113">16 16 16 8 9 8 9 8 9 10 11 10 11 10 11 17 18 8 30 31 9 32 33 10 34 35 11 36 37 12 22 23 12 22 23 13 24 25 13 24 25 14 26 27 14 26 27 15 28 29 15 28 29 3 30 31 3 30 31 3 30 31 3 32 33 3 32 33 3 32 33 4 34 35 4 34 35 4 34 35 4 36 37 4 36 37 4 36 37 19 38 19 38 20 39 20 39 21 40 21 40 21 41 21 41 20 42 20 42 19 42 19 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="113">56.8562 179.9943 -69.5306 171.3121 -56.2951 -67.2778 65.115 59.9906 -167.6165 -49.8106 82.5705 -173.6582 -41.2771 60.0017 -167.6173 -59.9994 120.0488 60.0139 -63.2441 -179.9812 -60.0779 179.935 63.1811 60.0148 -63.2344 -179.9415 -60.0742 179.9132 63.1676 -170.4404 68.2188 -49.9135 54.1336 -67.2073 174.6604 170.3769 49.9364 -68.1284 -54.202 -174.6425 67.2927 -170.4505 68.7374 -49.9564 54.1389 -66.6732 174.633 170.383 49.9867 -68.5379 -54.2125 -174.6088 66.8666 -57.3134 64.7629 -175.9705 63.5851 -174.3386 -55.072 -179.2767 -57.2004 62.0662 57.4559 176.1076 -64.609 178.931 -62.4173 56.8662 -63.6016 55.0501 174.3336 -57.3081 64.759 -175.9998 64.0882 -173.8447 -54.6035 -179.2371 -57.17 62.0712 57.4574 176.1384 -64.5912 178.6297 -62.6894 56.5811 -64.1105 54.5704 173.8409 -179.9508 -1.233 0.0006 178.7184 179.9571 0.5991 0.0057 -179.3523 -0.0053 179.7109 -178.7518 0.9643 -0.0074 -179.8496 179.3582 -0.484 0.0036 179.9077 -179.7125 0.1916 0.0028 -179.9013 179.845 -0.0591</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">248</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</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">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 14878 NPrTT= 74423 LenC2= 13294 LenP2D= 41444.</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= 260 RedAO= T EigKep= 8.39D-04 NBF= 260</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 11 out of a maximum of 248</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="120">0.00324 0.00706 0.00788 0.00807 0.01060 0.01123 0.01532 0.01639 0.01967 0.02024 0.02156 0.02158 0.02159 0.02166 0.02176 0.02182 0.02193 0.02202 0.02250 0.02403 0.03062 0.03447 0.03462 0.04334 0.04424 0.05061 0.05090 0.05195 0.05245 0.05617 0.05631 0.05861 0.05885 0.06351 0.06380 0.06395 0.06447 0.08661 0.08674 0.08775 0.08809 0.08859 0.08864 0.08970 0.09022 0.09061 0.10884 0.10950 0.10975 0.11591 0.11644 0.11690 0.11693 0.12147 0.13228 0.13290 0.13916 0.15973 0.15980 0.16001 0.16008 0.16013 0.16251 0.16551 0.16663 0.16805 0.20337 0.20557 0.21936 0.22002 0.22375 0.22507 0.22913 0.23183 0.23525 0.28622 0.28648 0.29940 0.30046 0.30117 0.33991 0.34020 0.34031 0.34033 0.34041 0.34111 0.34223 0.34249 0.34266 0.34273 0.34275 0.34277 0.34288 0.34298 0.34320 0.34424 0.34451 0.34571 0.34882 0.35037 0.35271 0.35276 0.35300 0.35339 0.35581 0.36840 0.38974 0.40311 0.40334 0.40369 0.40576 0.41867 0.42373 0.43104 0.46499 0.46613 0.47499 0.47983 0.52068 0.72058</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.14378228D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00234069 0.00000263 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000162 0.00000096 0.00000096</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="238">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="238">3.35426 3.02256 3.28332 3.26858 2.68576 2.77891 2.78618 2.78045 2.78778 2.81091 2.81015 2.79908 2.80335 2.90946 2.09875 2.08847 2.90717 2.08115 2.09914 2.91224 2.09798 2.08746 2.90758 2.08678 2.09778 2.10249 2.08391 2.08340 2.10041 2.10267 2.08378 2.08312 2.10092 2.67532 2.67121 2.67143 2.06884 2.66837 2.06827 2.67224 2.07076 2.67430 2.07065 2.06960 2.00362 1.65911 1.90352 2.12827 1.93566 1.80535 2.13832 1.92461 1.92805 2.06056 2.13042 1.96395 2.13451 2.10117 1.99178 1.89129 1.93046 1.91138 1.91251 1.92399 1.89437 1.88676 1.90791 1.92901 1.92617 1.91119 1.90288 1.89582 1.92255 1.90625 1.91291 1.92849 1.89790 1.89257 1.90090 1.92394 1.93852 1.91005 1.89798 1.94172 1.91734 1.84088 1.91088 1.93740 1.91464 1.94474 1.83840 1.91519 1.93756 1.91036 1.91653 1.94290 1.91593 1.83998 1.91182 1.93875 1.91334 1.93931 1.83810 1.91523 1.93895 1.91584 1.91509 2.14695 2.01913 2.11624 2.07026 2.09374 2.11918 2.08193 2.07960 2.12164 2.11062 2.07794 2.09458 2.10061 2.08503 2.09754 2.08665 2.09881 2.09773 0.83774 3.08491 -1.34633 3.02470 -0.67882 -1.10364 1.47602 1.08748 -2.61604 -0.84327 1.92508 -3.06640 -0.29805 0.90700 -2.60783 -0.63709 2.54898 1.01523 -1.10355 3.11742 -1.01904 -3.12157 1.09964 1.02256 -1.09724 3.12648 -1.02981 -3.13085 1.09220 -2.63812 1.54832 -0.53876 1.01422 -1.08252 3.11359 2.66203 0.56478 -1.52971 -1.01360 -3.11086 1.07784 -2.52038 1.66751 -0.41585 0.97307 -1.12223 3.07759 2.50589 0.39433 -1.68667 -0.98019 -3.09174 1.11044 -0.99794 1.12461 -3.04222 1.10997 -3.05066 -0.93431 -3.08943 -0.96687 1.14948 0.99990 3.04310 -1.12159 3.08567 -1.15431 0.96418 -1.10272 0.94049 3.05897 -0.97105 1.15114 -3.01581 1.13023 -3.03076 -0.91453 -3.06176 -0.93957 1.17666 0.98321 3.02349 -1.13845 3.07136 -1.17155 0.94970 -1.11609 0.92419 3.04544 -3.10317 0.03420 -0.00847 3.12891 3.09667 -0.03975 -0.00130 -3.13771 0.01067 -3.14152 -3.12664 0.00436 0.00906 -3.13628 -3.13784 0.00000 -0.00312 3.13432 -3.13402 0.00342 -0.00691 3.13884 3.13846 0.00103</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000166 0.000020 0.008546 0.002341</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">-4.626069e-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="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 1 1 2 3 3 4 4 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">2 5 6 7 16 12 13 14 15 8 9 10 11 12 22 23 13 24 25 14 26 27 15 28 29 30 31 32 33 34 35 36 37 17 18 19 38 20 39 21 40 21 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.775 1.5995 1.7375 1.7297 1.4212 1.4705 1.4744 1.4714 1.4752 1.4875 1.4871 1.4812 1.4835 1.5396 1.1106 1.1052 1.5384 1.1013 1.1108 1.5411 1.1102 1.1046 1.5386 1.1043 1.1101 1.1126 1.1028 1.1025 1.1115 1.1127 1.1027 1.1023 1.1118 1.4157 1.4135 1.4137 1.0948 1.412 1.0945 1.4141 1.0958 1.4152 1.0957 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="81">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">2 2 2 5 5 6 1 12 14 1 1 8 1 1 10 6 6 6 12 12 22 6 6 6 13 13 24 7 7 7 14 14 26 7 7 7 15 15 28 3 3 3 8 8 30 3 3 3 9 9 32 4 4 4 10 10 34 4 4 4 11 11 36 2 2 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 1 1 1 2 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">5 6 7 6 7 7 16 13 15 8 9 9 10 11 11 12 22 23 22 23 23 13 24 25 24 25 25 14 26 27 26 27 27 15 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 17 18 18 19 38 38 20 39 39 21 40 40 21 41 41 20 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">114.7988 95.0599 109.0636 121.9409 110.9054 103.4388 122.5169 110.2718 110.4692 118.0616 122.0642 112.526 122.2982 120.3882 114.1205 108.3629 110.6072 109.5139 109.5787 110.2363 108.5396 108.1035 109.3153 110.5243 110.3612 109.5029 109.0268 108.6224 110.1541 109.2201 109.6017 110.4944 108.7417 108.4362 108.9136 110.2337 111.0688 109.4378 108.7463 111.2521 109.8557 105.4747 109.4851 111.0047 109.7007 111.4257 105.3326 109.7325 111.0141 109.4558 109.8091 111.3199 109.7744 105.4229 109.5394 111.0821 109.6265 111.1142 105.3152 109.7344 111.0935 109.7695 109.7265 123.0109 115.6874 121.2515 118.6173 119.9623 121.4199 119.2859 119.1523 121.5611 120.9293 119.0574 120.0105 120.3559 119.4636 120.1801 119.556 120.2527 120.1909</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="112">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">5 6 7 2 2 5 5 7 7 2 2 5 5 6 6 1 1 13 13 13 12 12 12 15 15 15 14 14 14 1 1 1 9 9 9 1 1 1 8 8 8 1 1 1 11 11 11 1 1 1 10 10 10 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 2 2 18 18 2 2 17 17 16 16 38 38 16 16 39 39 17 17 40 40 18 18 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 16 16 12 12 12 13 13 13 14 14 14 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="112">16 16 16 8 9 8 9 8 9 10 11 10 11 10 11 17 18 8 30 31 9 32 33 10 34 35 11 36 37 12 22 23 12 22 23 13 24 25 13 24 25 14 26 27 14 26 27 15 28 29 15 28 29 3 30 31 3 30 31 3 30 31 3 32 33 3 32 33 3 32 33 4 34 35 4 34 35 4 34 35 4 36 37 4 36 37 4 36 37 19 38 19 38 20 39 20 39 21 40 21 40 21 41 21 41 20 42 20 42 19 42 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="112">47.9988 176.7526 -77.1392 173.3028 -38.8933 -63.234 84.5698 62.308 -149.8882 -48.3158 110.2988 -175.6915 -17.077 51.9675 -149.4179 -36.5026 146.0459 58.1685 -63.2288 178.6153 -58.3868 -178.853 63.0047 58.5885 -62.867 179.1343 -59.0038 -179.3848 62.5787 -151.1533 88.7123 -30.8687 58.1108 -62.0237 178.3954 152.5233 32.3594 -87.6462 -58.0751 -178.239 61.7554 -144.4071 95.5413 -23.8267 55.7526 -64.2991 176.3329 143.5768 22.5937 -96.6392 -56.1605 -177.1437 63.6235 -57.1778 64.4356 -174.3064 63.5964 -174.7901 -53.5321 -177.0112 -55.3978 65.8603 57.2898 174.3569 -64.2626 176.7957 -66.1371 55.2433 -63.1812 53.8859 175.2663 -55.6369 65.9555 -172.793 64.7576 -173.65 -52.3985 -175.426 -53.8336 67.4178 56.3337 173.2331 -65.2283 175.9757 -67.1248 54.4137 -63.947 52.9524 174.491 -177.7986 1.9597 -0.4851 179.2731 177.426 -2.2773 -0.0742 -179.7775 0.6112 -179.9958 -179.1434 0.2496 0.5192 -179.6957 -179.7849 0.0002 -0.1787 179.5831 -179.566 0.1958 -0.3957 179.8423 179.8208</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="-0.5426"
                                 y3="0.3010"
                                 z3="0.6253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.4105"
                                 y3="1.1116"
                                 z3="-0.4118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.8361"
                                 y3="1.2047"
                                 z3="-0.2685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.0295"
                                 y3="-3.7684"
                                 z3="-0.3830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.3677"
                                 y3="0.8031"
                                 z3="2.0392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.0729"
                                 y3="0.5162"
                                 z3="0.0184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.2117"
                                 y3="-1.3094"
                                 z3="0.3940">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.1443"
                                 y3="-0.2725"
                                 z3="0.6414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.5188"
                                 y3="1.9039"
                                 z3="-0.1647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.2335"
                                 y3="-1.7924"
                                 z3="-0.9934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.9665"
                                 y3="-1.8451"
                                 z3="1.0889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.4406"
                                 y3="-0.1612"
                                 z3="-0.1516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.8297"
                                 y3="1.9612"
                                 z3="-0.9396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.1483"
                                 y3="-3.3127"
                                 z3="-1.0469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.0206"
                                 y3="-3.3646"
                                 z3="0.9853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.7725"
                                 y3="1.2233"
                                 z3="-0.3257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.3465"
                                 y3="1.8094"
                                 z3="0.7975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.5697"
                                 y3="0.7506"
                                 z3="-1.3626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.7340"
                                 y3="1.9241"
                                 z3="0.8847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.9572"
                                 y3="0.8652"
                                 z3="-1.2753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.5392"
                                 y3="1.4520"
                                 z3="-0.1516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.3026"
                                 y3="0.0830"
                                 z3="1.6671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.8655"
                                 y3="-1.3294"
                                 z3="0.6995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.7641"
                                 y3="2.4764"
                                 z3="-0.7138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.6432"
                                 y3="2.3760"
                                 z3="0.8176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.6070"
                                 y3="-1.3687"
                                 z3="-1.5503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.1531"
                                 y3="-1.4810"
                                 z3="-1.4987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.9360"
                                 y3="-1.5664"
                                 z3="2.1475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.8801"
                                 y3="-1.4220"
                                 z3="0.6593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.3410"
                                 y3="-0.6015"
                                 z3="-1.1513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.2423"
                                 y3="-0.6965"
                                 z3="0.3672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.1793"
                                 y3="2.9965"
                                 z3="-1.0049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.7102"
                                 y3="1.5865"
                                 z3="-1.9635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.0300"
                                 y3="-3.7822"
                                 z3="-0.5938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.0943"
                                 y3="-3.6472"
                                 z3="-2.0879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.9393"
                                 y3="-3.7377"
                                 z3="1.4490">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.1746"
                                 y3="-3.8347"
                                 z3="1.5013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.7343"
                                 y3="2.2004"
                                 z3="1.6035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.1238"
                                 y3="0.3021"
                                 z3="-2.2452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.1870"
                                 y3="2.3852"
                                 z3="1.7575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.5841"
                                 y3="0.4999"
                                 z3="-2.0833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.6194"
                                 y3="1.5426"
                                 z3="-0.0845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 21 N 2 O 4 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">291.1345609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H21N2O4P/c17-21(15-6-10-18-11-7-15,16-8-12-19-13-9-16)20-14-4-2-1-3-5-14/h1-5H,6-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,8,9,10,11,12,13,14,15,16,6,7,5,3,4,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,14.3,17.1,21.4/rA:42P4OOOO1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;s6;s6;s7;s7;s3s8;s3s9;s4s10;s4s11;s2;s16;s16;s17;s18;s19s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 1.625130 0.000000 4.477689 5.249382 0.000000 4.477520 4.919186 7.690910 0.000000 1.510565 2.590013 5.045132 5.358902 0.000000 1.660258 2.589758 2.862100 5.305074 2.659634 0.000000 1.660236 2.626345 5.305156 2.861990 2.682103 2.634000 0.000000 2.664208 3.957470 2.423267 5.539975 3.289418 1.469039 3.120338 0.000000 2.664349 3.044601 2.422712 6.694257 3.270500 1.469035 3.995016 2.403698 0.000000 2.664218 3.030876 5.540037 2.423290 3.993907 3.120379 1.469232 3.668164 4.424022 0.000000 2.664217 3.362040 6.694325 2.422714 3.113860 3.994954 1.469019 4.424026 5.270088 2.403903 0.000000 4.001451 5.022041 1.426804 6.556480 4.724192 2.468557 4.415839 1.523690 2.821015 4.590112 5.797507 0.000000 4.001275 4.356568 1.426712 7.533256 4.711676 2.468225 5.056208 2.821126 1.523881 5.198563 6.450292 2.344936 0.000000 4.001319 4.504447 6.556545 1.426758 5.148977 4.415815 2.468486 4.590119 5.797453 1.523625 2.821041 5.399755 6.432592 0.000000 4.001227 4.728687 7.533356 1.426667 4.517500 5.056209 2.468207 5.198629 6.450345 2.821318 1.523988 6.432653 7.456192 2.344964 0.000000 2.667344 1.369282 6.608874 5.047019 3.217107 3.924984 3.296906 5.229495 4.347918 3.682975 3.473587 6.367870 5.683838 4.978443 4.830414 0.000000 3.263713 2.386928 7.286409 5.851489 3.149816 4.670167 4.053901 5.874314 4.960434 4.778775 3.917229 7.130833 6.417632 5.988468 5.344488 1.390887 0.000000 3.720255 2.386731 7.499942 4.873725 4.494810 4.849313 3.881421 6.141054 5.353307 3.802774 3.913791 7.172322 6.526623 4.898734 4.984698 1.390732 2.415969 0.000000 4.581599 3.658787 8.677213 6.428525 4.406070 6.037611 5.124925 7.224629 6.340280 5.751581 4.680558 8.499793 7.780681 6.799074 5.944999 2.409081 1.394961 2.789813 0.000000 4.917195 3.658610 8.857259 5.553186 5.449268 6.177181 4.989506 7.443077 6.652135 4.970339 4.677548 8.534591 7.870815 5.861923 5.623623 2.408919 2.789690 1.394959 2.415924 0.000000 5.268118 4.150872 9.379290 6.294769 5.412794 6.680156 5.522143 7.914475 7.072464 5.832103 5.017359 9.123553 8.421325 6.743633 6.072291 2.781590 2.415876 2.416074 1.394684 1.394905 0.000000 2.958120 4.378008 2.712265 6.148437 3.044773 2.101912 3.621219 1.097041 2.699168 4.473786 4.719862 2.159247 3.255819 5.370864 5.571432 5.570294 5.970678 6.641437 7.315432 7.872373 8.165516 0.000000 2.838939 4.233869 3.352902 4.721393 3.547021 2.120932 2.671401 1.094597 3.364710 3.163495 3.886104 2.137756 3.800576 3.790326 4.396077 5.392435 6.084950 6.174144 7.360228 7.434066 7.955510 1.766969 0.000000 2.831540 2.585105 3.354504 6.849172 3.511250 2.115150 4.239039 3.361245 1.094915 4.543519 5.420449 3.799560 2.140822 6.019588 6.690200 3.772058 4.430118 4.709687 5.752334 5.970303 6.410698 3.709991 4.206496 0.000000 2.958906 3.526360 2.713000 7.258362 3.023941 2.103050 4.435516 2.701240 1.096935 5.144116 5.560685 3.256897 2.160461 6.485537 6.812198 4.704706 5.021807 5.879585 6.393543 7.087173 7.306161 2.532648 3.713941 1.768639 0.000000 2.973670 2.736180 6.155708 2.701787 4.307118 3.632565 2.110471 4.480787 4.732909 1.093663 2.705841 5.375192 5.580815 2.145466 3.253298 3.094592 4.317215 2.894625 5.152658 4.036059 5.037351 5.267264 4.137801 4.594196 5.494864 0.000000 2.838945 3.216795 4.721320 3.352719 4.283772 2.671410 2.120847 3.163128 3.886160 1.094515 3.364661 3.790014 4.396080 2.137492 3.800418 4.153108 5.324140 4.342557 6.415532 5.627586 6.543657 4.133852 2.790588 4.080491 4.739419 1.764434 0.000000 2.826753 3.741370 6.843478 3.355738 2.706639 4.233647 2.111404 4.537771 5.415246 3.359175 1.095097 6.014007 6.684762 3.798613 2.142753 3.820848 3.899748 4.512014 4.648339 5.172609 5.232557 4.573514 4.074834 5.641082 5.488335 3.717667 4.203142 0.000000 2.973106 3.118671 7.271018 2.704719 3.450768 4.448998 2.111561 5.154247 5.575922 2.708490 1.094639 6.496031 6.826737 3.255806 2.149119 2.824786 3.267809 3.046936 3.831988 3.645313 3.998531 5.490088 4.746674 5.510274 5.908477 2.550678 3.723002 1.768309 0.000000 4.289365 5.104735 2.070463 6.281864 5.285764 2.785988 4.465444 2.180391 3.251280 4.279571 5.893606 1.096898 2.621770 4.994020 6.398948 6.433226 7.371087 7.044899 8.702274 8.427734 9.169199 3.080616 2.476368 4.037981 3.952796 5.022997 3.325194 6.297606 6.530971 0.000000 4.811320 5.985834 2.045403 7.023877 5.367132 3.411363 5.067869 2.157908 3.802953 5.304744 6.355260 1.094725 3.281240 5.898561 6.835548 7.305694 8.003410 8.131030 9.365325 9.474572 10.028108 2.461665 2.481968 4.830500 4.049498 6.192170 4.562738 6.488265 7.165211 1.768392 0.000000 4.811326 4.997087 2.045536 8.560504 5.348443 3.411151 6.019929 3.803668 2.158002 6.205081 7.369148 3.281382 1.094683 7.487104 8.453606 6.247357 6.873421 7.121869 8.206153 8.415354 8.895271 4.049280 4.831611 2.487656 2.462951 6.500854 5.426761 7.544798 7.681734 3.604606 4.080549 0.000000 4.288133 4.428710 2.070374 7.323776 5.273294 2.784640 5.116986 3.249866 2.180793 4.944239 6.554735 2.621244 1.096837 6.126128 7.455822 5.733612 6.660062 6.363722 7.977614 7.731941 8.447110 3.950684 4.038262 2.478100 3.081609 5.248062 4.020492 6.959043 6.868887 2.417627 3.604384 1.768352 0.000000 4.289089 5.104649 6.281830 2.070306 5.328818 4.465274 2.785696 4.279483 5.893419 2.180229 3.251130 4.993934 6.398792 1.096870 2.621623 5.742901 6.678507 5.839107 7.579150 6.850907 7.655611 5.021569 3.325344 6.302648 6.520574 3.069144 2.475787 4.036044 3.950884 4.624973 5.309288 7.485844 6.154875 0.000000 4.811519 5.070534 7.023946 2.045556 6.075596 5.068062 3.411586 5.304732 6.355439 2.158145 3.803277 5.898456 6.835639 1.094754 3.281375 5.505639 6.637584 5.192649 7.384552 6.118556 7.156844 6.189314 4.563041 6.494217 7.156658 2.443849 2.482063 4.830099 4.049306 5.309234 6.421530 7.873936 6.362533 1.768076 0.000000 4.811383 5.414381 8.560559 2.045703 5.127324 6.019969 3.411227 6.205064 7.369283 3.804020 2.158228 7.487082 8.453652 3.281496 1.094637 5.271518 5.600052 5.333604 5.966185 5.716679 6.021162 6.490210 5.426579 7.550359 7.666505 4.047590 4.831622 2.491798 2.447365 7.485952 7.873663 9.423818 8.479924 3.604408 4.080855 0.000000 4.287863 5.308624 7.323582 2.070226 4.700278 5.116696 2.784328 4.944067 6.554501 3.249779 2.180754 6.125908 7.455526 2.621082 1.096798 5.610221 6.088378 5.912986 6.798037 6.641282 7.052022 5.240876 4.020152 6.963850 6.854213 3.947200 4.037659 2.478405 3.072266 6.154715 6.362176 8.479551 7.515712 2.417284 3.604139 1.768138 0.000000 3.122318 2.645631 6.904054 6.330047 2.561384 4.454643 4.191480 5.553522 4.615550 5.153502 4.149747 6.840097 6.122309 6.400240 5.644534 2.162868 1.085037 3.405519 2.142852 3.874472 3.392336 5.464228 5.868123 4.205337 4.450953 4.894460 5.613682 3.888702 3.746272 7.235250 7.654634 6.512157 6.537809 6.947013 7.152946 5.943646 6.234223 0.000000 3.917839 2.636673 7.291244 4.608064 4.981431 4.773051 3.875161 6.034526 5.333665 3.392757 4.131106 6.905734 6.316753 4.434539 5.009777 2.157893 3.402877 1.085800 3.875552 2.149219 3.396997 6.693274 6.018818 4.710471 6.033746 2.361174 3.804574 4.919144 3.386448 6.618667 7.879167 6.966147 5.980351 5.418033 4.532293 5.477329 5.911747 4.309031 0.000000 5.291019 4.537606 9.322799 7.240051 4.829874 6.760472 5.904046 7.877627 6.992443 6.675374 5.358552 9.195885 8.468861 7.689314 6.609280 3.394045 2.154202 3.875900 1.086095 3.400159 2.153966 7.835969 8.040857 6.444473 6.894572 6.152211 7.353027 5.131885 4.585041 9.492538 10.017061 8.831734 8.766386 8.413235 8.337055 6.529719 7.406224 2.464468 4.961623 0.000000 5.801649 4.537293 9.619273 5.809009 6.450369 6.980907 5.693003 8.230963 7.490222 5.445346 5.352467 9.252769 8.616001 6.164873 6.086805 3.393753 3.875649 2.154081 3.400006 1.085961 2.154060 8.742960 8.160077 6.788352 8.010545 4.426407 6.097638 5.956333 4.304320 9.040969 10.197767 9.175682 8.366030 7.216170 6.251871 6.117954 7.147154 4.960399 2.473543 4.296951 0.000000 6.325791 5.236939 10.462577 7.025881 6.395493 7.761157 6.508809 8.979084 8.146611 6.797409 5.873913 10.203482 9.496942 7.600429 6.809849 3.867657 3.400144 3.400217 2.153979 2.154016 1.086068 9.208725 8.992028 7.468874 8.353376 5.978996 7.550422 6.048301 4.829540 10.244257 11.099285 9.948642 9.517038 8.533897 7.974585 6.616368 7.815111 4.286729 4.292631 2.480869 2.480780 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4033275 0.2163152 0.1644946</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-14.01948 -14.01466 -9.97382 -9.94847 -9.94648 -9.94560 -9.94447 -9.93594 -9.93406 -9.93231 -9.93126 -9.91042 -9.90925 -9.90794 -9.90474 -9.90224 -6.47239 -4.68912 -4.68737 -4.68673 -1.01697 -0.96740 -0.96530 -0.92015 -0.86599 -0.85884 -0.79064 -0.72072 -0.71832 -0.70023 -0.68901 -0.66649 -0.64048 -0.61168 -0.61009 -0.59125 -0.56317 -0.54982 -0.52815 -0.51592 -0.50166 -0.49474 -0.45575 -0.44413 -0.44064 -0.43672 -0.43235 -0.43017 -0.42703 -0.42355 -0.41347 -0.40954 -0.39860 -0.39721 -0.39180 -0.38298 -0.37234 -0.36605 -0.36222 -0.35376 -0.33546 -0.33303 -0.32860 -0.32706 -0.32467 -0.31835 -0.31528 -0.28716 -0.26295 -0.26264 -0.25646 -0.24013 -0.23553 -0.22704 -0.21892 -0.21605 -0.19973 -0.19583</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="177">-0.04211 -0.03684 0.02331 0.04244 0.05419 0.07070 0.07540 0.08402 0.08917 0.09107 0.09557 0.10115 0.10695 0.11250 0.11906 0.12227 0.12679 0.13046 0.13384 0.13884 0.14039 0.14697 0.15218 0.15587 0.15768 0.16168 0.16595 0.17294 0.17649 0.18002 0.18189 0.18674 0.19352 0.19547 0.19745 0.20403 0.20626 0.21317 0.21556 0.21673 0.21968 0.23174 0.23678 0.25204 0.26247 0.26445 0.28090 0.29565 0.29942 0.30155 0.30718 0.31188 0.32172 0.32354 0.33112 0.33825 0.34262 0.34918 0.35217 0.35570 0.36184 0.36528 0.36995 0.37258 0.37558 0.38078 0.38353 0.39453 0.40065 0.40483 0.41071 0.41501 0.41971 0.43041 0.44829 0.45759 0.46326 0.47379 0.47610 0.48978 0.50393 0.50624 0.53346 0.55220 0.56049 0.57852 0.58867 0.59961 0.63637 0.63793 0.64569 0.65409 0.66330 0.66793 0.69460 0.71250 0.71823 0.73147 0.75932 0.77546 0.81050 0.82647 0.83691 0.86389 0.87594 0.88631 0.88956 0.89330 0.91082 0.91508 0.91854 0.92639 0.93429 0.93884 0.94681 0.96701 0.98038 0.98833 1.01260 1.02844 1.03305 1.05367 1.05956 1.06607 1.07463 1.08198 1.09382 1.10408 1.11031 1.12072 1.12327 1.12797 1.15565 1.17273 1.18877 1.19574 1.19819 1.22810 1.23705 1.24384 1.25213 1.29673 1.33728 1.41360 1.46515 1.50201 1.51433 1.52866 1.65494 1.71070 1.72361 1.80354 4.78995 4.84441 4.89296 6.40845 22.27848 22.47767 22.48093 22.53150 22.54271 22.55026 22.56222 22.60626 22.61849 22.63729 22.64916 22.66076 22.67397 22.78861 31.51127 31.54152 41.52666 41.52786 41.56244 41.60970 166.81114</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="260">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">42  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="260">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260</array>
                     <array dataType="xsd:string"
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                            dictRef="x:label"
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                     <matrix cols="1"
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.6286 -1.3716 -2.1297</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6101</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-130.3169 -134.0198 -132.3194</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.5920 4.7962 -3.7261</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.9018 -1.8011 -0.1007 9.5920 4.7962 -3.7261</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">145.6761 44.0455 -38.4194 -26.6175 -14.0975 -0.6447 19.6746 -14.3447 13.6013 6.8892</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5719.0226 -2845.4870 -841.5562 312.7687 -36.9589 34.1814 -52.2167 -0.7523 -2.4197 -1373.1480 -993.9427 -542.3353 -1.2361 91.2211 3.7729</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="-0.31933"
                                 y3="0.225014"
                                 z3="0.84713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.482585"
                                 y3="1.287149"
                                 z3="-0.327359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.598323"
                                 y3="0.890324"
                                 z3="-0.721492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.148913"
                                 y3="-4.229947"
                                 z3="-0.101284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.074518"
                                 y3="0.494613"
                                 z3="2.373731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.923513"
                                 y3="0.515968"
                                 z3="0.24654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.020847"
                                 y3="-1.422845"
                                 z3="0.414491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.039512"
                                 y3="-0.287207"
                                 z3="0.814008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.364005"
                                 y3="1.861281"
                                 z3="-0.208954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.208341"
                                 y3="-1.925013"
                                 z3="-0.966326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.860535"
                                 y3="-2.271183"
                                 z3="1.253637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.132584"
                                 y3="-0.426404"
                                 z3="-0.261281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.470162"
                                 y3="1.67127"
                                 z3="-1.261102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.740978"
                                 y3="-3.369452"
                                 z3="-0.896592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.290229"
                                 y3="-3.700136"
                                 z3="1.268252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.882388"
                                 y3="1.532044"
                                 z3="-0.304748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.626457"
                                 y3="1.64439"
                                 z3="0.894415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.492785"
                                 y3="1.71544"
                                 z3="-1.566448">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.007134"
                                 y3="1.935946"
                                 z3="0.80976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.870595"
                                 y3="2.017901"
                                 z3="-1.629764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.634485"
                                 y3="2.125342"
                                 z3="-0.443318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.462267"
                                 y3="0.210854"
                                 z3="1.712158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.664226"
                                 y3="-1.284004"
                                 z3="1.108894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.506735"
                                 y3="2.396451"
                                 z3="-0.646602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.761395"
                                 y3="2.450667"
                                 z3="0.644639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.757719"
                                 y3="-1.910276"
                                 z3="-1.51319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.925979"
                                 y3="-1.273325"
                                 z3="-1.495967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.899002"
                                 y3="-1.848666"
                                 z3="2.27316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.888698"
                                 y3="-2.288033"
                                 z3="0.835409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.734575"
                                 y3="-1.008457"
                                 z3="-1.121898">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.025908"
                                 y3="-0.928676"
                                 z3="0.145871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.902762"
                                 y3="2.640474"
                                 z3="-1.559393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.049401"
                                 y3="1.156475"
                                 z3="-2.151805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.760743"
                                 y3="-3.368968"
                                 z3="-0.451458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.77443"
                                 y3="-3.828674"
                                 z3="-1.898551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.975418"
                                 y3="-4.395537"
                                 z3="1.7802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.698483"
                                 y3="-3.705232"
                                 z3="1.776611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.12975"
                                 y3="1.509926"
                                 z3="1.860721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.884119"
                                 y3="1.624256"
                                 z3="-2.471492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.590011"
                                 y3="2.024446"
                                 z3="1.733449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.34566"
                                 y3="2.165598"
                                 z3="-2.606057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.703498"
                                 y3="2.357506"
                                 z3="-0.495697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 21 N 2 O 4 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">291.1345609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H21N2O4P/c17-21(15-6-10-18-11-7-15,16-8-12-19-13-9-16)20-14-4-2-1-3-5-14/h1-5H,6-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,8,9,10,11,12,13,14,15,16,6,7,5,3,4,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,14.3,17.1,21.4/rA:42P4OOOO1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;s6;s6;s7;s7;s3s8;s3s9;s4s10;s4s11;s2;s16;s16;s17;s18;s19s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 1.774999 0.000000 4.605757 5.111597 0.000000 4.578801 5.531798 7.009856 0.000000 1.599472 2.844384 5.618935 5.334108 0.000000 1.737461 2.591021 2.869117 5.190341 2.918480 0.000000 1.729656 2.854445 5.253046 2.859136 2.743058 2.721643 0.000000 2.768187 4.023242 2.484800 5.152573 3.569476 1.487468 3.249865 0.000000 2.823718 2.906324 2.489503 6.590099 3.805842 1.487069 4.082225 2.473613 0.000000 2.814882 3.347184 5.220920 2.487699 4.134076 3.220442 1.481210 3.723913 4.422276 0.000000 2.790757 3.912048 6.610249 2.485755 3.085784 4.066126 1.483468 4.397704 5.441883 2.488085 0.000000 4.024156 4.923455 1.470537 5.729202 5.048888 2.454779 4.284384 1.539620 2.892077 4.259413 5.534386 0.000000 4.057591 4.079660 1.474382 7.019062 5.211649 2.449455 4.927366 2.885684 1.538409 4.864115 6.373522 2.416336 0.000000 4.017280 4.848202 5.749387 1.471351 5.127480 4.219197 2.454955 4.208283 5.519749 1.541093 2.897331 4.535211 5.743708 0.000000 3.994459 5.239846 6.994951 1.475228 4.343332 4.870326 2.451882 4.789738 6.336912 2.897062 1.538626 5.711223 7.027814 2.420597 0.000000 2.807617 1.421244 6.525725 6.020538 3.393952 3.977589 3.587615 5.365295 4.260215 4.093908 4.235243 6.325923 5.439098 5.590796 5.690783 0.000000 3.270248 2.493300 7.441587 6.452711 3.165874 4.732369 4.080010 5.986713 5.115582 4.923320 4.310363 7.162993 6.466509 6.299678 5.844799 1.415716 0.000000 3.994336 2.399933 7.188781 6.556529 4.781573 4.922332 4.482332 6.346926 5.045044 4.572650 5.148814 7.084241 5.970923 6.063172 6.497325 1.413543 2.465514 0.000000 4.652631 3.759844 8.802951 7.330355 4.470897 6.124225 5.259501 7.389022 6.452501 5.985960 5.272385 8.543000 7.763278 7.321438 6.766906 2.433066 1.413662 2.826347 0.000000 5.186995 3.702549 8.591795 7.431202 5.723511 6.272799 5.582207 7.683431 6.396364 5.711781 5.980861 8.479283 7.358177 7.129356 7.342578 2.438173 2.838814 1.412038 2.444716 0.000000 5.460475 4.237251 9.319195 7.786337 5.602530 6.787734 5.915876 8.141959 7.007391 6.334973 6.037531 9.132691 8.158447 7.700249 7.465804 2.818731 2.460288 2.452819 1.414087 1.415177 0.000000 3.259836 4.569452 2.770371 6.004157 3.609300 2.146833 4.024461 1.110612 2.760572 4.724853 5.005733 2.179423 3.312575 5.198998 5.438209 5.863343 6.308430 6.962448 7.718952 8.258615 8.594692 0.000000 2.800749 4.309997 3.437840 4.249336 3.502001 2.128899 2.736590 1.105171 3.423401 3.278536 3.663252 2.183789 3.872991 3.474183 3.819933 5.531746 6.050853 6.538263 7.413812 7.817078 8.203913 1.798721 0.000000 2.890728 2.299970 3.439759 6.851839 3.903814 2.123117 4.233298 3.418305 1.101297 4.523616 5.567916 3.874541 2.181408 5.821899 6.638081 3.514288 4.474775 4.160054 5.721522 5.479561 6.150562 3.763601 4.238786 0.000000 3.310320 3.580777 2.770431 7.325087 3.854648 2.145598 4.750544 2.757170 1.110818 5.316002 5.982067 3.313365 2.177535 6.350690 6.894467 4.828036 5.453570 5.747684 6.790081 7.024492 7.482549 2.578290 3.764671 1.801226 0.000000 3.360150 3.421318 6.095681 2.782984 4.621516 4.021482 2.135347 4.740165 5.066640 1.110203 2.792160 5.261580 5.546711 2.180707 3.340444 3.817693 4.682349 4.019839 5.545107 5.013398 5.697381 5.719296 4.356289 4.942330 6.004850 0.000000 2.846602 3.147335 4.332124 3.441242 4.370487 2.689419 2.119308 3.282596 3.681042 1.104636 3.427488 3.538933 3.898547 2.187972 3.874206 4.144396 5.181388 4.541544 6.320711 5.818692 6.601346 4.350587 3.131600 3.811293 4.671088 1.800234 0.000000 2.796076 4.095051 6.833051 3.445449 2.486131 4.203008 2.117096 4.480979 5.529178 3.424370 1.104277 5.810601 6.631029 3.879389 2.192803 4.363698 4.133579 5.475909 5.111292 6.246080 6.093096 4.855617 3.790904 5.686265 5.876636 3.789486 4.227042 0.000000 3.345285 4.013865 7.389678 2.770429 3.660712 4.768873 2.138244 5.318930 6.032660 2.788477 1.110099 6.397205 6.984900 3.329338 2.176348 3.986601 4.001465 4.707615 4.725508 5.342851 5.352791 5.970424 4.670331 5.972413 6.641916 2.633957 3.793066 1.799909 0.000000 4.130669 4.866779 2.124089 5.147925 5.384035 2.734308 4.040295 2.179690 3.308674 3.646725 5.324724 1.112591 2.696335 3.819252 5.399722 6.218694 7.180937 6.811553 8.504991 8.200938 8.962273 3.097216 2.489580 4.096654 4.004157 4.598597 2.845751 5.805378 6.090121 0.000000 4.896391 5.956284 2.060075 6.143146 5.744864 3.423738 5.036566 2.191726 3.872401 5.043671 6.138378 1.102759 3.340604 5.040311 6.099347 7.347296 8.108001 8.151940 9.499614 9.538499 10.148762 2.489329 2.575114 4.906023 4.098384 6.096423 4.429880 6.362099 7.080614 1.811393 0.000000 4.946392 4.751911 2.061288 8.108319 5.991071 3.419407 5.956177 3.866465 2.190571 5.902893 7.397737 3.338211 1.102487 6.823151 8.110492 6.022517 7.045854 6.462101 8.287080 7.798566 8.625287 4.098797 4.904616 2.575593 2.489278 6.513950 4.917630 7.609059 7.972846 3.678910 4.111960 0.000000 4.161072 3.977511 2.125039 6.591463 5.538719 2.725790 4.734016 3.298540 2.177427 4.355749 6.215583 2.693116 1.111488 5.233392 6.814439 5.279698 6.460099 5.600973 7.692407 6.992919 7.930935 3.999358 4.091022 2.486562 3.094831 4.930208 3.292867 6.648389 6.721079 2.493412 3.678825 1.811472 0.000000 4.084202 5.169849 5.125070 2.123839 5.126122 3.950496 2.750363 3.568459 5.270506 2.181752 3.314148 3.784241 5.383459 1.112683 2.696953 6.108506 6.796518 6.722120 7.937328 7.881543 8.431278 4.515699 2.756456 5.774310 6.005904 3.098017 2.485870 4.099890 4.017818 3.149209 4.119846 6.475273 5.003145 0.000000 4.917140 5.497306 6.186805 2.060036 6.137094 4.979731 3.421412 5.003055 6.144678 2.193952 3.877522 5.053048 6.158140 1.102690 3.343450 6.191623 7.022900 6.443771 7.964242 7.472010 8.174618 6.048096 4.369370 6.391856 7.060168 2.485203 2.591303 4.911617 4.115867 4.161643 5.537573 7.193842 5.485557 1.810586 0.000000 4.888402 6.080921 8.078698 2.061677 5.007741 5.905827 3.419736 5.825080 7.365884 3.879198 2.191654 6.783314 8.112881 3.341270 1.102342 6.348686 6.323864 7.130672 7.086658 7.819340 7.800940 6.396602 4.835214 7.627683 7.881864 4.131625 4.908847 2.595265 2.483602 6.486796 7.120819 9.189938 7.904724 3.677052 4.112968 0.000000 4.056418 5.544861 6.524447 2.126004 4.311935 4.654068 2.742964 4.253224 6.140236 3.306527 2.181865 5.166892 6.768802 2.694544 1.111758 6.198549 6.360185 7.123477 7.409489 8.076763 8.207571 4.793578 3.189410 6.614815 6.590301 4.020595 4.083588 2.499071 3.096420 4.989170 5.393996 7.852663 6.677984 2.491136 3.678018 1.810656 0.000000 2.945565 2.747813 7.233166 6.381170 2.349046 4.474648 3.913796 5.571944 4.959923 5.025701 4.034383 6.889782 6.413331 6.296998 5.556942 2.179663 1.094781 3.452465 2.193305 3.933454 3.458472 5.742849 5.599419 4.505177 5.127099 4.996352 5.324595 3.600693 3.941303 7.044755 7.751834 7.026131 6.561165 6.654751 7.146121 6.017762 5.933284 0.000000 4.222122 2.583649 6.754495 6.549848 5.294047 4.807709 4.608971 6.220156 4.818902 4.386482 5.486233 6.729856 5.489588 5.857351 6.698904 2.168706 3.446853 1.094483 3.920581 2.193068 3.453852 6.934297 6.478008 3.927391 5.654559 3.831453 4.152622 5.961825 5.122657 6.349984 7.817706 5.945807 4.965948 6.503678 6.093487 7.425666 7.288323 4.340676 0.000000 5.303314 4.654190 9.578018 7.887143 4.810408 6.849263 5.906224 8.024881 7.222042 6.775780 5.708908 9.277353 8.605722 8.026873 7.174634 3.424606 2.168862 3.922137 1.095801 3.439303 2.179558 8.254014 7.997491 6.555406 7.443812 6.380373 7.192395 5.377344 5.167305 9.308611 10.183675 9.129594 8.614475 8.613640 8.730845 7.367743 7.797386 2.516706 5.016326 0.000000 6.119845 4.570284 9.228908 8.049197 6.770018 7.082452 6.408356 8.500227 7.131503 6.337251 6.835815 9.170446 7.946090 7.709276 8.115641 3.430033 3.934542 2.171768 3.440225 1.095742 2.182312 9.134098 8.650961 6.176026 7.820392 5.538992 6.391296 7.197258 6.141269 8.807245 10.245679 8.328114 7.477406 8.518326 7.914998 8.581740 8.894819 5.029142 2.523954 4.348672 0.000000 6.528794 5.332161 10.408223 8.625747 6.587063 7.881211 6.920089 9.227678 8.087835 7.315142 6.923815 10.225146 9.231078 8.630761 8.313244 3.913915 3.450960 3.444914 2.181646 2.181966 1.095186 9.669229 9.265750 7.211917 8.541865 6.611353 7.624528 6.960002 6.156750 10.039873 11.239696 9.669113 8.988793 9.407941 9.066442 8.552077 9.105248 4.363802 4.362233 2.513936 2.516779 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3477103 0.2119014 0.1586773</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= 247 247 247 248 250 MxSgAt= 42 MxSgA2= 42.</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 14878 NPrTT= 74423 LenC2= 13189 LenP2D= 40756.</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= 260 RedAO= T EigKep= 9.69D-04 NBF= 260</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260</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= 247 247 248 248 248 MxSgAt= 42 MxSgA2= 42.</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">-1295.84446691443</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.70782912007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.136637794360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.13102710374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.423197983663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.23896047711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107933373368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.33130590042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092345423311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.33812976584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006823865427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.33904193362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000912167778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.33915254784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000110614217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.33915760030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005052460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.33924999267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092392374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.33925012724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000134570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.33925034320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000215958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.33925053864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000195434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.33925056214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.33925056437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.33925056453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.33925056446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000066</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">-1296.33925056</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.292703496630e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.089716953803e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.476632491307e+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=584754149.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      225074 IEndB=      225074 NGot=  4160749568 MDV=  3584885080</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3584885080 LenY=  3584817039</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=  33930 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">2.47309151e-01 -5.39645172e-01 -8.37907511e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">15 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021276309 -0.016897091 0.000594264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001596232 0.030747909 -0.055635980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031145760 0.011314368 0.007931668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022572972 -0.021245656 -0.014690632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015312045 0.023023185 0.084934085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032290624 0.003189845 -0.030988718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004846097 -0.041189330 -0.008073887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002057590 -0.015228810 0.002898783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005899270 0.011991451 -0.008997703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012559957 -0.006236646 -0.011551654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003043487 -0.004247635 0.019425747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003261245 -0.010238389 0.004358692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009261960 0.009100983 -0.002962142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008188125 0.004816312 -0.007341961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002146596 0.005413049 0.012416735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013100002 0.003013469 0.004906243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000978860 0.011797498 0.016886827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001094205 -0.006593344 -0.016000774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003747474 0.003164693 0.005433415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004928247 -0.001840482 -0.006760111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015640489 0.000598597 0.001392611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004645828 0.002546746 0.009089216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005084096 -0.005663104 0.000547970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006095031 0.001779899 -0.002799808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003879066 0.005880607 0.007807671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008874384 0.002287925 -0.006739675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005768621 0.005122235 -0.000894826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001412409 0.004352703 0.005457141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010177755 0.001187501 -0.003900802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004962455 -0.005436403 -0.009162222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004521941 -0.000517109 0.004138030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003104763 0.004873940 0.002012655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005407520 -0.004273095 -0.009174418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010315194 -0.000959697 0.005242589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002863307 -0.001574871 -0.005183155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005785084 -0.001441828 -0.000053368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009597599 -0.000839092 0.006176398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006852179 -0.000523013 0.003065879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004998076 -0.002174038 -0.004230887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001797592 0.002802491 0.005285144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002979691 -0.002289257 -0.005120376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006538821 0.000403480 0.000261340</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.084934085</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013709785</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">-1296.38874948175</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.38877054867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021066923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.38876352497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007023702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.38877134011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007815145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.38877163265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000292540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.38877164161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.38877164320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.38877164330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.38877164320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000103</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">-1296.38877164</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">1.290662330774e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.972070911885e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.419257316127e+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=584754149.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      225074 IEndB=      225074 NGot=  4160749568 MDV=  3584885080</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3584885080 LenY=  3584817039</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=  33930 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="260">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260</array>
                     <array dataType="xsd:string" dictRef="x:label" size="260">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="260">-76.502169 -18.798494 -18.770266 -18.769462 -18.739454 -14.030967 -14.028517 -9.971207 -9.954202 -9.953545 -9.950789 -9.949997 -9.945407 -9.945077 -9.939709 -9.938398 -9.911982 -9.910181 -9.909600 -9.906254 -9.904397 -6.471554 -4.688821 -4.687352 -4.686740 -0.965544 -0.943836 -0.943362 -0.893477 -0.848998 -0.842641 -0.774909 -0.716040 -0.714694 -0.684064 -0.679467 -0.659260 -0.633109 -0.604169 -0.603284 -0.578817 -0.554984 -0.541599 -0.525822 -0.507392 -0.489696 -0.480197 -0.449221 -0.438001 -0.433771 -0.433217 -0.430275 -0.426923 -0.423747 -0.414222 -0.411051 -0.395948 -0.392071 -0.385794 -0.384115 -0.378132 -0.369090 -0.366141 -0.358268 -0.357810 -0.332842 -0.331968 -0.330163 -0.329383 -0.325533 -0.314791 -0.306052 -0.288326 -0.270344 -0.269646 -0.252578 -0.239581 -0.229896 -0.229248 -0.224346 -0.211555 -0.201397 -0.196237 -0.045747 -0.040255 -0.026863 0.008727 0.031619 0.045080 0.054522 0.062087 0.069289 0.082664 0.085979 0.090353 0.093432 0.101431 0.104191 0.109167 0.114875 0.121631 0.130124 0.130808 0.134045 0.138627 0.142535 0.145270 0.146420 0.150544 0.155806 0.157675 0.161893 0.168758 0.173258 0.178240 0.182780 0.184059 0.191721 0.196931 0.198840 0.205926 0.208726 0.215461 0.218458 0.222106 0.226467 0.241605 0.244804 0.262945 0.273988 0.277333 0.285703 0.288863 0.295780 0.304085 0.307434 0.313898 0.320784 0.330871 0.335224 0.341707 0.345702 0.352227 0.353945 0.356060 0.361819 0.364014 0.365569 0.369360 0.377404 0.379059 0.383584 0.391663 0.397614 0.404934 0.414467 0.416066 0.424980 0.431005 0.443079 0.458491 0.465470 0.466930 0.481384 0.488476 0.511657 0.522970 0.552213 0.573729 0.583953 0.598965 0.610536 0.620516 0.632744 0.643906 0.652848 0.656585 0.661160 0.680943 0.704924 0.707905 0.743183 0.765318 0.784840 0.814133 0.826429 0.837461 0.860032 0.867209 0.870221 0.880480 0.884969 0.902865 0.910544 0.913645 0.917097 0.934695 0.950855 0.963988 0.968223 0.976515 0.985471 1.006412 1.013824 1.031396 1.046581 1.061923 1.075419 1.078979 1.080469 1.100168 1.105992 1.113113 1.118557 1.128410 1.141296 1.151618 1.165739 1.186662 1.200139 1.203784 1.222275 1.227802 1.251428 1.270544 1.353604 1.360032 1.419356 1.464505 1.479329 1.485330 1.602944 1.684495 1.708872 1.762910 4.730530 4.767666 4.823203 6.331299 22.271110 22.441359 22.453117 22.523584 22.533035 22.536661 22.555022 22.582288 22.589818 22.626227 22.636388 22.639603 22.666396 22.767021 31.465981 31.497585 41.507399 41.511026 41.525027 41.554555 166.708380</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="260">106.133375 29.116441 29.118318 29.118275 29.118665 22.048025 22.048383 15.957883 15.958655 15.958646 15.958634 15.958632 15.957935 15.957899 15.957978 15.957905 15.956369 15.956094 15.954953 15.956298 15.954468 15.609027 14.674147 14.672385 14.676652 2.494570 2.387646 2.390692 2.476517 2.294001 1.973414 1.558274 1.504928 1.509687 1.819511 1.627406 1.832859 1.779811 1.579633 1.576242 1.812937 1.476048 1.619497 1.451344 1.420874 1.293454 1.369114 1.302990 1.174725 1.308080 1.467852 1.302825 1.511083 1.177647 1.452404 1.591883 1.327154 1.355549 1.376244 1.634182 1.218740 1.267249 1.291682 2.025572 1.495240 1.424012 1.226334 1.216007 1.476264 1.483411 1.592463 1.527288 1.865886 2.049772 2.038682 1.974136 2.214792 1.287797 1.919206 2.072536 1.756120 1.954779 1.986079 2.234917 1.682304 2.297338 2.439575 2.270881 2.077575 1.435771 1.931928 1.897161 1.370441 1.306967 1.551719 1.433000 1.435668 1.612880 1.625109 1.431656 1.308499 1.333569 1.404491 1.350897 1.257294 1.383496 1.399052 1.512129 1.542296 1.320319 1.279008 1.879045 1.548798 1.505762 1.444638 1.402921 1.539755 1.586410 1.284549 1.478884 1.592867 1.522698 1.372113 1.473263 1.441247 1.335780 1.229329 1.177162 1.418057 1.277650 1.574282 1.362591 1.301797 2.021479 1.783871 1.713378 1.949867 1.892797 1.471921 1.608113 1.647131 1.903891 1.826604 2.015921 2.113345 1.941705 1.798889 1.780090 2.186422 2.108544 1.835030 2.176728 1.903112 2.093903 2.279816 1.823717 1.828872 1.863901 2.131412 2.137530 2.073791 1.902849 1.758482 1.953945 1.872353 1.983542 2.223969 2.259650 2.405235 2.355139 2.165263 2.624895 3.017196 2.106480 2.248186 2.240069 2.166496 2.463995 2.433007 2.881552 2.608672 2.464468 2.641443 2.784920 2.780275 2.818535 2.817532 2.868270 2.850263 2.846019 2.775788 2.845755 2.902043 2.922126 2.936594 2.944200 2.857775 2.804399 2.959344 2.817846 2.915656 2.970501 2.918744 2.914864 2.829998 2.901109 2.990243 2.833307 2.855655 2.808425 2.664857 2.723128 2.662875 2.921104 2.680259 2.776881 2.786417 2.730796 2.576215 3.008006 2.764573 2.749626 2.963414 2.822629 2.701267 3.691289 2.871344 3.922845 2.858640 2.902817 2.908527 5.032803 5.189695 5.185602 5.362963 11.491480 11.483522 11.505605 25.528664 57.408604 57.406412 57.406123 57.406480 57.411072 57.410194 57.406217 57.375030 57.374455 57.391940 57.388548 57.389938 57.395658 57.381390 80.071018 80.074799 105.847858 105.847505 105.845715 105.841976 431.557517</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.290662330774D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4499.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T09:14:59.000+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="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">P O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">1.368045 -0.557861 -0.220659 -0.219743 -0.585344 -0.533221 -0.506503 -0.324211 -0.314528 -0.333396 -0.331359 -0.320543 -0.321455 -0.326583 -0.326984 0.369437 -0.351904 -0.375805 -0.208211 -0.210651 -0.250193 0.248412 0.236860 0.243719 0.241045 0.237681 0.246634 0.257240 0.240546 0.190388 0.226327 0.226345 0.194131 0.192500 0.225514 0.227424 0.195987 0.295680 0.246429 0.237205 0.236341 0.235266</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="260">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="260">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="260">0.74222 1.22735 0.95408 1.02648 1.02571 0.22641 1.82998 1.82851 1.83071 0.16555 0.16613 0.16454 0.56216 0.54185 0.57887 0.32682 0.28154 0.15699 1.13236 0.85938 0.93233 0.95918 1.02834 1.19590 1.19580 0.30667 0.46330 0.48277 1.13243 0.85934 0.95056 0.90122 1.10590 1.01131 1.28296 0.35657 0.21263 0.43322 1.13243 0.85934 0.95063 0.90140 1.22848 1.18068 0.99024 0.39720 0.40950 0.19765 1.13270 0.85906 0.96163 1.01523 1.17511 1.19144 0.95155 0.47891 0.48210 0.35729 1.15929 0.83110 0.80358 0.82983 0.90538 0.98701 1.15351 0.21732 0.22258 0.44921 1.15926 0.83114 0.80147 0.81370 1.14488 0.94383 0.96682 0.42472 0.25646 0.18783 1.17433 0.81421 0.73501 0.60551 0.82212 0.90767 0.90247 0.04949 0.17138 0.12448 1.17432 0.81423 0.73493 0.61644 0.92902 0.79359 0.91347 0.11065 0.08306 0.13645 1.17432 0.81422 0.73570 0.60576 0.95428 0.89276 0.78844 0.19410 0.06690 0.07919 1.17431 0.81424 0.73482 0.61316 0.87592 0.84693 0.91412 0.12933 0.03786 0.17453 1.17442 0.81416 0.74597 0.60063 0.92035 0.75812 0.90583 0.15325 0.08448 0.13367 1.17442 0.81416 0.74648 0.60005 0.80055 0.89586 0.88740 0.09107 0.16134 0.12335 1.17442 0.81416 0.74563 0.60303 0.85319 0.83627 0.89431 0.13157 0.08135 0.15977 1.17442 0.81416 0.74654 0.60118 0.95446 0.88921 0.74015 0.19081 0.10777 0.07290 1.17449 0.81405 0.77483 0.31241 0.73517 0.81829 0.96453 -0.03650 0.19692 -0.12314 1.17435 0.81411 0.75179 0.54373 0.91462 0.77814 0.93552 0.03412 0.23330 0.15743 1.17437 0.81412 0.75185 0.53938 0.91617 0.78761 0.91762 0.09533 0.24280 0.14743 1.17443 0.81414 0.75646 0.52914 0.90975 0.75587 0.93381 0.03133 0.23380 0.06915 1.17443 0.81418 0.75728 0.51520 0.90480 0.75998 0.93570 0.00403 0.23698 0.09370 1.17441 0.81420 0.75397 0.52779 0.92969 0.77314 0.90492 0.15252 0.24672 -0.02615 0.51084 0.24608 0.51045 0.26855 0.50780 0.23190 0.51127 0.26287 0.51126 0.25019 0.50918 0.25786 0.50578 0.23630 0.51137 0.26021 0.51217 0.30282 0.51480 0.26169 0.51482 0.26247 0.51196 0.29591 0.51251 0.30276 0.51477 0.26167 0.51470 0.26126 0.51202 0.29706 0.50515 0.19081 0.51215 0.23893 0.51545 0.25563 0.51577 0.25571 0.51562 0.25516</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="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">P O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">1.364120 -0.556024 -0.246150 -0.247541 -0.605035 -0.558807 -0.530108 -0.306657 -0.306149 -0.305675 -0.315237 -0.290886 -0.294676 -0.293699 -0.291620 0.368946 -0.337098 -0.386686 -0.207885 -0.196284 -0.251202 0.243079 0.221007 0.260304 0.225851 0.238544 0.232964 0.257925 0.228425 0.185012 0.223517 0.222712 0.192127 0.184739 0.223552 0.224043 0.190920 0.304044 0.248926 0.228918 0.228517 0.229225</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">7.20233091e-02 -3.54062435e-01 -7.54988635e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1831 -0.8999 -1.9190</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1274</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-131.1065 -139.2710 -131.2024</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.7759 -1.3041 -6.6558</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.7534 -5.4110 2.6575 6.7759 -1.3041 -6.6558</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">129.0093 57.3613 -56.3169 -19.3447 -4.4385 15.2513 17.0670 -10.7829 4.5820 -6.2833</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5414.6340 -3659.4808 -1079.9333 -113.6947 -150.5985 -494.6583 98.4350 -35.6980 140.1389 -1349.1867 -979.0355 -637.6478 37.1779 33.8897 -118.4353</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">-1296.3887716</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.97E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.471E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.0471189,-4.0229298,1.9758109,5.0377027,-0.9695971,-4.9484278</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H21N2O4P1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0720233 -0.3540624 -0.7549886</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="-0.31932954"
                        y3="0.22501394"
                        z3="0.84713031">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000605 -0.000060839 0.000135112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000065789 0.000048316 -0.000033981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000024769 0.000005628 0.000004563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000001937 0.000011233 0.000002387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000021254 -0.000044821 -0.000160577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000099396 -0.000058996 0.000000672</array>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000002645 -0.000007288 -0.000000503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000000211 -0.000006011 -0.000001649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000002642 -0.000008076 0.000002194</array>
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                        x3="5.70349782"
                        y3="2.35750618"
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                  <bond atomRefs2="a2 a16" order="S"/>
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                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
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                  <bond atomRefs2="a7 a10" order="S"/>
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                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">291.1345609999998</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H21N2O4P/c17-21(15-6-10-18-11-7-15,16-8-12-19-13-9-16)20-14-4-2-1-3-5-14/h1-5H,6-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,8,9,10,11,12,13,14,15,16,6,7,5,3,4,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,14.3,17.1,21.4/rA:42P4OOOO1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;s6;s6;s7;s7;s3s8;s3s9;s4s10;s4s11;s2;s16;s16;s17;s18;s19s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2132</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000078591</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H21N2O4P)]</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">
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                        x3="-3.47016"
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                        z3="-1.2611"/>
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                        id="a14"
                        x3="-0.74098"
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                        z3="-0.30475"/>
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                        x3="2.62646"
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                        x3="2.49279"
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                        y3="2.0179"
                        z3="-1.62976"/>
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                        z3="-0.44332"/>
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                        id="a30"
                        x3="-3.73458"
                        y3="-1.00846"
                        z3="-1.1219"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.02591"
                        y3="-0.92868"
                        z3="0.14587"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.90276"
                        y3="2.64047"
                        z3="-1.55939"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.0494"
                        y3="1.15648"
                        z3="-2.1518"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.76074"
                        y3="-3.36897"
                        z3="-0.45146"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.77443"
                        y3="-3.82867"
                        z3="-1.89855"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.97542"
                        y3="-4.39554"
                        z3="1.7802"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.69848"
                        y3="-3.70523"
                        z3="1.77661"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.12975"
                        y3="1.50993"
                        z3="1.86072"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.88412"
                        y3="1.62426"
                        z3="-2.47149"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.59001"
                        y3="2.02445"
                        z3="1.73345"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.34566"
                        y3="2.1656"
                        z3="-2.60606"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.7035"
                        y3="2.35751"
                        z3="-0.4957"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
               </bondArray>
               <formula concise="C 14 H 21 N 2 O 4 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">291.1345609999998</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/C14H21N2O4P/c17-21(15-6-10-18-11-7-15,16-8-12-19-13-9-16)20-14-4-2-1-3-5-14/h1-5H,6-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,8,9,10,11,12,13,14,15,16,6,7,5,3,4,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,14.3,17.1,21.4/rA:42P4OOOO1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;s6;s6;s7;s7;s3s8;s3s9;s4s10;s4s11;s2;s16;s16;s17;s18;s19s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s19;s20;s21;/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-19008.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=000078591-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000078591</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">31 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000417 0.000095 0.076255 0.026699</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">-3.451837e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1965.7624874808</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">260</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">600</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">260</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">83</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">83</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="-0.31933"
                                 y3="0.225014"
                                 z3="0.84713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.482585"
                                 y3="1.287149"
                                 z3="-0.327359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.598323"
                                 y3="0.890324"
                                 z3="-0.721492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.148913"
                                 y3="-4.229947"
                                 z3="-0.101284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.074518"
                                 y3="0.494613"
                                 z3="2.373731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.923513"
                                 y3="0.515968"
                                 z3="0.24654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.020847"
                                 y3="-1.422845"
                                 z3="0.414491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.039512"
                                 y3="-0.287207"
                                 z3="0.814008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.364005"
                                 y3="1.861281"
                                 z3="-0.208954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.208341"
                                 y3="-1.925013"
                                 z3="-0.966326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.860535"
                                 y3="-2.271183"
                                 z3="1.253637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.132584"
                                 y3="-0.426404"
                                 z3="-0.261281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.470162"
                                 y3="1.67127"
                                 z3="-1.261102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.740978"
                                 y3="-3.369452"
                                 z3="-0.896592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.290229"
                                 y3="-3.700136"
                                 z3="1.268252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.882388"
                                 y3="1.532044"
                                 z3="-0.304748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.626457"
                                 y3="1.64439"
                                 z3="0.894415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.492785"
                                 y3="1.71544"
                                 z3="-1.566448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.007134"
                                 y3="1.935946"
                                 z3="0.80976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.870595"
                                 y3="2.017901"
                                 z3="-1.629764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.634485"
                                 y3="2.125342"
                                 z3="-0.443318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.462267"
                                 y3="0.210854"
                                 z3="1.712158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.664226"
                                 y3="-1.284004"
                                 z3="1.108894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.506735"
                                 y3="2.396451"
                                 z3="-0.646602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.761395"
                                 y3="2.450667"
                                 z3="0.644639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.757719"
                                 y3="-1.910276"
                                 z3="-1.51319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.925979"
                                 y3="-1.273325"
                                 z3="-1.495967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.899002"
                                 y3="-1.848666"
                                 z3="2.27316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.888698"
                                 y3="-2.288033"
                                 z3="0.835409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.734575"
                                 y3="-1.008457"
                                 z3="-1.121898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.025908"
                                 y3="-0.928676"
                                 z3="0.145871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.902762"
                                 y3="2.640474"
                                 z3="-1.559393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.049401"
                                 y3="1.156475"
                                 z3="-2.151805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.760743"
                                 y3="-3.368968"
                                 z3="-0.451458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.77443"
                                 y3="-3.828674"
                                 z3="-1.898551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.975418"
                                 y3="-4.395537"
                                 z3="1.7802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.698483"
                                 y3="-3.705232"
                                 z3="1.776611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.12975"
                                 y3="1.509926"
                                 z3="1.860721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.884119"
                                 y3="1.624256"
                                 z3="-2.471492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.590011"
                                 y3="2.024446"
                                 z3="1.733449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.34566"
                                 y3="2.165598"
                                 z3="-2.606057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.703498"
                                 y3="2.357506"
                                 z3="-0.495697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 21 N 2 O 4 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">291.1345609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H21N2O4P/c17-21(15-6-10-18-11-7-15,16-8-12-19-13-9-16)20-14-4-2-1-3-5-14/h1-5H,6-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,8,9,10,11,12,13,14,15,16,6,7,5,3,4,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,14.3,17.1,21.4/rA:42P4OOOO1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;s6;s6;s7;s7;s3s8;s3s9;s4s10;s4s11;s2;s16;s16;s17;s18;s19s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 1.774999 0.000000 4.605757 5.111598 0.000000 4.578801 5.531799 7.009856 0.000000 1.599472 2.844384 5.618935 5.334107 0.000000 1.737460 2.591021 2.869118 5.190341 2.918480 0.000000 1.729655 2.854444 5.253046 2.859137 2.743057 2.721643 0.000000 2.768187 4.023243 2.484800 5.152573 3.569476 1.487469 3.249866 0.000000 2.823717 2.906324 2.489504 6.590099 3.805843 1.487069 4.082224 2.473613 0.000000 2.814881 3.347184 5.220920 2.487700 4.134075 3.220442 1.481210 3.723913 4.422276 0.000000 2.790758 3.912048 6.610249 2.485754 3.085784 4.066126 1.483468 4.397704 5.441883 2.488085 0.000000 4.024155 4.923456 1.470537 5.729202 5.048888 2.454779 4.284384 1.539620 2.892078 4.259413 5.534386 0.000000 4.057591 4.079661 1.474382 7.019063 5.211649 2.449455 4.927366 2.885684 1.538409 4.864116 6.373522 2.416336 0.000000 4.017280 4.848202 5.749388 1.471351 5.127479 4.219198 2.454955 4.208283 5.519749 1.541093 2.897330 4.535211 5.743709 0.000000 3.994460 5.239846 6.994951 1.475228 4.343332 4.870327 2.451883 4.789739 6.336912 2.897063 1.538626 5.711223 7.027814 2.420597 0.000000 2.807617 1.421244 6.525726 6.020538 3.393951 3.977589 3.587614 5.365295 4.260214 4.093907 4.235243 6.325923 5.439098 5.590795 5.690783 0.000000 3.270248 2.493299 7.441587 6.452711 3.165874 4.732368 4.080009 5.986713 5.115582 4.923319 4.310363 7.162992 6.466509 6.299677 5.844799 1.415716 0.000000 3.994336 2.399933 7.188782 6.556529 4.781573 4.922331 4.482332 6.346926 5.045044 4.572650 5.148814 7.084241 5.970923 6.063172 6.497326 1.413544 2.465515 0.000000 4.652631 3.759843 8.802951 7.330355 4.470896 6.124225 5.259500 7.389022 6.452501 5.985960 5.272385 8.542999 7.763278 7.321438 6.766906 2.433066 1.413662 2.826348 0.000000 5.186995 3.702549 8.591796 7.431203 5.723511 6.272799 5.582207 7.683432 6.396364 5.711781 5.980861 8.479283 7.358178 7.129356 7.342579 2.438174 2.838815 1.412038 2.444716 0.000000 5.460475 4.237250 9.319195 7.786337 5.602530 6.787734 5.915876 8.141959 7.007390 6.334973 6.037532 9.132691 8.158447 7.700248 7.465804 2.818731 2.460289 2.452819 1.414088 1.415177 0.000000 3.259835 4.569453 2.770371 6.004157 3.609300 2.146834 4.024461 1.110612 2.760572 4.724853 5.005733 2.179423 3.312575 5.198998 5.438209 5.863343 6.308430 6.962448 7.718952 8.258615 8.594692 0.000000 2.800749 4.309997 3.437840 4.249337 3.502001 2.128899 2.736590 1.105170 3.423401 3.278537 3.663252 2.183789 3.872991 3.474183 3.819934 5.531746 6.050853 6.538263 7.413812 7.817078 8.203913 1.798721 0.000000 2.890727 2.299970 3.439759 6.851839 3.903814 2.123116 4.233297 3.418305 1.101297 4.523616 5.567915 3.874541 2.181409 5.821900 6.638081 3.514288 4.474774 4.160054 5.721521 5.479561 6.150562 3.763600 4.238785 0.000000 3.310320 3.580777 2.770431 7.325087 3.854648 2.145598 4.750544 2.757170 1.110818 5.316001 5.982067 3.313365 2.177535 6.350690 6.894467 4.828035 5.453569 5.747684 6.790080 7.024492 7.482548 2.578290 3.764670 1.801226 0.000000 3.360150 3.421319 6.095681 2.782983 4.621516 4.021482 2.135347 4.740165 5.066639 1.110202 2.792160 5.261579 5.546711 2.180706 3.340444 3.817693 4.682349 4.019839 5.545108 5.013398 5.697381 5.719296 4.356288 4.942330 6.004849 0.000000 2.846603 3.147336 4.332124 3.441242 4.370488 2.689419 2.119309 3.282596 3.681043 1.104636 3.427488 3.538932 3.898547 2.187973 3.874207 4.144397 5.181389 4.541545 6.320712 5.818693 6.601346 4.350587 3.131600 3.811293 4.671088 1.800234 0.000000 2.796076 4.095050 6.833051 3.445449 2.486131 4.203008 2.117096 4.480979 5.529178 3.424370 1.104277 5.810600 6.631029 3.879388 2.192803 4.363698 4.133579 5.475910 5.111293 6.246080 6.093097 4.855617 3.790904 5.686264 5.876636 3.789486 4.227043 0.000000 3.345285 4.013865 7.389678 2.770429 3.660711 4.768872 2.138243 5.318930 6.032660 2.788477 1.110098 6.397205 6.984899 3.329338 2.176348 3.986601 4.001465 4.707614 4.725508 5.342851 5.352791 5.970423 4.670330 5.972413 6.641915 2.633957 3.793066 1.799908 0.000000 4.130668 4.866779 2.124089 5.147925 5.384035 2.734308 4.040295 2.179689 3.308674 3.646725 5.324723 1.112591 2.696336 3.819252 5.399722 6.218694 7.180936 6.811553 8.504991 8.200938 8.962273 3.097216 2.489579 4.096654 4.004157 4.598597 2.845750 5.805377 6.090120 0.000000 4.896391 5.956284 2.060075 6.143146 5.744864 3.423738 5.036566 2.191725 3.872401 5.043671 6.138378 1.102759 3.340604 5.040312 6.099348 7.347296 8.108001 8.151940 9.499613 9.538499 10.148762 2.489329 2.575114 4.906023 4.098384 6.096422 4.429880 6.362099 7.080614 1.811393 0.000000 4.946391 4.751912 2.061288 8.108319 5.991072 3.419407 5.956177 3.866465 2.190571 5.902893 7.397737 3.338211 1.102487 6.823151 8.110492 6.022517 7.045854 6.462102 8.287080 7.798566 8.625287 4.098797 4.904616 2.575593 2.489277 6.513950 4.917630 7.609059 7.972846 3.678911 4.111960 0.000000 4.161072 3.977512 2.125039 6.591463 5.538719 2.725790 4.734016 3.298539 2.177427 4.355749 6.215583 2.693116 1.111488 5.233392 6.814440 5.279698 6.460099 5.600974 7.692407 6.992920 7.930935 3.999358 4.091021 2.486563 3.094831 4.930208 3.292867 6.648389 6.721079 2.493412 3.678824 1.811472 0.000000 4.084202 5.169850 5.125070 2.123839 5.126123 3.950497 2.750364 3.568460 5.270506 2.181753 3.314148 3.784241 5.383459 1.112684 2.696954 6.108506 6.796518 6.722121 7.937329 7.881544 8.431278 4.515700 2.756457 5.774310 6.005904 3.098017 2.485870 4.099891 4.017819 3.149209 4.119846 6.475273 5.003144 0.000000 4.917140 5.497306 6.186806 2.060037 6.137094 4.979731 3.421413 5.003055 6.144679 2.193952 3.877522 5.053048 6.158141 1.102690 3.343451 6.191622 7.022900 6.443771 7.964242 7.472011 8.174617 6.048097 4.369371 6.391856 7.060168 2.485203 2.591303 4.911617 4.115867 4.161643 5.537573 7.193842 5.485558 1.810586 0.000000 4.888403 6.080922 8.078699 2.061677 5.007741 5.905827 3.419737 5.825081 7.365884 3.879198 2.191654 6.783314 8.112882 3.341269 1.102342 6.348686 6.323865 7.130673 7.086659 7.819341 7.800940 6.396602 4.835214 7.627683 7.881864 4.131626 4.908848 2.595265 2.483603 6.486796 7.120819 9.189939 7.904724 3.677053 4.112969 0.000000 4.056418 5.544861 6.524447 2.126005 4.311935 4.654068 2.742964 4.253224 6.140236 3.306527 2.181865 5.166891 6.768802 2.694544 1.111758 6.198549 6.360185 7.123477 7.409489 8.076764 8.207571 4.793578 3.189410 6.614814 6.590300 4.020595 4.083588 2.499071 3.096420 4.989169 5.393995 7.852663 6.677983 2.491137 3.678019 1.810657 0.000000 2.945566 2.747813 7.233166 6.381169 2.349046 4.474648 3.913795 5.571944 4.959923 5.025701 4.034383 6.889782 6.413332 6.296998 5.556942 2.179664 1.094781 3.452465 2.193304 3.933455 3.458472 5.742849 5.599419 4.505177 5.127099 4.996351 5.324596 3.600693 3.941302 7.044755 7.751834 7.026131 6.561166 6.654751 7.146120 6.017762 5.933283 0.000000 4.222122 2.583650 6.754496 6.549849 5.294047 4.807709 4.608971 6.220156 4.818902 4.386482 5.486233 6.729855 5.489588 5.857351 6.698904 2.168706 3.446854 1.094483 3.920581 2.193068 3.453851 6.934297 6.478008 3.927391 5.654558 3.831454 4.152623 5.961826 5.122658 6.349985 7.817706 5.945807 4.965948 6.503679 6.093487 7.425667 7.288323 4.340677 0.000000 5.303315 4.654190 9.578019 7.887143 4.810408 6.849263 5.906224 8.024882 7.222042 6.775780 5.708909 9.277353 8.605722 8.026873 7.174634 3.424606 2.168863 3.922137 1.095801 3.439303 2.179558 8.254014 7.997491 6.555406 7.443812 6.380373 7.192396 5.377344 5.167305 9.308611 10.183675 9.129594 8.614475 8.613641 8.730846 7.367744 7.797387 2.516707 5.016327 0.000000 6.119845 4.570283 9.228908 8.049197 6.770017 7.082451 6.408355 8.500227 7.131502 6.337250 6.835814 9.170445 7.946089 7.709276 8.115641 3.430032 3.934542 2.171768 3.440225 1.095741 2.182311 9.134097 8.650960 6.176025 7.820391 5.538992 6.391296 7.197258 6.141269 8.807244 10.245678 8.328114 7.477406 8.518326 7.914997 8.581741 8.894819 5.029142 2.523954 4.348671 0.000000 6.528795 5.332160 10.408224 8.625747 6.587063 7.881210 6.920088 9.227679 8.087834 7.315142 6.923816 10.225146 9.231078 8.630761 8.313244 3.913915 3.450960 3.444914 2.181647 2.181965 1.095186 9.669229 9.265749 7.211917 8.541865 6.611353 7.624529 6.960002 6.156750 10.039873 11.239695 9.669113 8.988794 9.407941 9.066442 8.552078 9.105248 4.363803 4.362233 2.513936 2.516778 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H21N2O4P</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="0.12539"
                                 y3="-0.187421"
                                 z3="0.833206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.989889"
                                 y3="-1.116952"
                                 z3="-0.187945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.936091"
                                 y3="-2.466946"
                                 z3="-0.389623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.140051"
                                 y3="3.943875"
                                 z3="-0.860394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.323635"
                                 y3="-0.046992"
                                 z3="2.36192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.540268"
                                 y3="-1.082785"
                                 z3="0.369303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.381766"
                                 y3="1.367323"
                                 z3="0.119939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.862486"
                                 y3="-0.600754"
                                 z3="0.850914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.510724"
                                 y3="-2.555431"
                                 z3="0.164809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.713436"
                                 y3="1.535342"
                                 z3="-1.313849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.165502"
                                 y3="2.587236"
                                 z3="0.762579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.932433"
                                 y3="-1.011864"
                                 z3="-0.177012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.609903"
                                 y3="-2.919552"
                                 z3="-0.848071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.691691"
                                 y3="2.717448"
                                 z3="-1.457422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.842823"
                                 y3="3.7332"
                                 z3="0.569141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.392211"
                                 y3="-0.885909"
                                 z3="-0.194663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.122789"
                                 y3="-0.541888"
                                 z3="0.96816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.03849"
                                 y3="-1.075578"
                                 z3="-1.437424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.523193"
                                 y3="-0.378939"
                                 z3="0.864443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.439609"
                                 y3="-0.920022"
                                 z3="-1.518177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.187391"
                                 y3="-0.567192"
                                 z3="-0.369674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.104855"
                                 y3="-1.046455"
                                 z3="1.838876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.837865"
                                 y3="0.498937"
                                 z3="0.958037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.521913"
                                 y3="-2.849945"
                                 z3="-0.220378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.698788"
                                 y3="-3.085492"
                                 z3="1.122714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.207913"
                                 y3="1.741299"
                                 z3="-1.898013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.173024"
                                 y3="0.604851"
                                 z3="-1.692247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.33298"
                                 y3="2.38258"
                                 z3="1.834723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.13415"
                                 y3="2.86492"
                                 z3="0.29682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.741321"
                                 y3="-0.489631"
                                 z3="-1.140655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.944253"
                                 y3="-0.764914"
                                 z3="0.185362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.697695"
                                 y3="-4.012796"
                                 z3="-0.960263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.374973"
                                 y3="-2.457655"
                                 z3="-1.831363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.657989"
                                 y3="2.46235"
                                 z3="-0.968282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.866628"
                                 y3="2.960893"
                                 z3="-2.51858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.428112"
                                 y3="4.690746"
                                 z3="0.924498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.782106"
                                 y3="3.50428"
                                 z3="1.118095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.602195"
                                 y3="-0.411694"
                                 z3="1.922401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.440522"
                                 y3="-1.344579"
                                 z3="-2.31376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.095782"
                                 y3="-0.112608"
                                 z3="1.759981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.944189"
                                 y3="-1.071276"
                                 z3="-2.478995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.273689"
                                 y3="-0.444728"
                                 z3="-0.435948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 21 N 2 O 4 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">291.1345609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H21N2O4P/c17-21(15-6-10-18-11-7-15,16-8-12-19-13-9-16)20-14-4-2-1-3-5-14/h1-5H,6-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,8,9,10,11,12,13,14,15,16,6,7,5,3,4,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,14.3,17.1,21.4/rA:42P4OOOO1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;s6;s6;s7;s7;s3s8;s3s9;s4s10;s4s11;s2;s16;s16;s17;s18;s19s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3477103 0.2119014 0.1586773</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= 14878 NPrTT= 74423 LenC2= 13189 LenP2D= 40756.</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= 260 RedAO= T EigKep= 9.69D-04 NBF= 260</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260</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= 247 247 248 248 248 MxSgAt= 42 MxSgA2= 42.</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">-1295.90216372049</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.54485589153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.357307828956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.01064197074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.465786079210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.33182399818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.321182027435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.37747878147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045654783290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.38603065605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008551874580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.38787841312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001847757067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.38820447308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000326059970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.38824691710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042444010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.38825914611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012229012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.38868742700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000428280896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.38868462915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002797857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.38868873805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004108901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.38868876110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.38868890080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000139695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.38868890310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.38868890370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.38868890374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.38868890383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</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">-1296.38868890</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.290662599540e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.972071346508e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.419257570584e+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=584754581.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      225506 IEndB=      225506 NGot=  4160749568 MDV=  3584884648</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3584884648 LenY=  3584816607</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=  33930 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=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 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=111111111111111111111111111111111111111111</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= 4160748884 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=584541462.</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= 33930 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 3.19D+02 5.31D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 8.05D+01 1.60D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 3.92D-01 7.00D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 1.32D-04 9.26D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 2.30D-08 1.49D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 2.85D-12 1.44D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 8.73D-16 2.70D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 595 with 129 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 195.46 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">239.568 -1.953 171.596 0.445 10.980 175.220</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">377.630 -14.026 266.621 -5.044 29.659 363.200</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">PT3148.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T09:21:59.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="83">-76.50217 -18.79849 -18.77026 -18.76946 -18.73942 -14.03097 -14.02850 -9.97120 -9.95421 -9.95355 -9.95079 -9.95000 -9.94541 -9.94508 -9.93971 -9.93840 -9.91198 -9.91018 -9.90960 -9.90626 -9.90439 -6.47155 -4.68882 -4.68735 -4.68674 -0.96554 -0.94384 -0.94336 -0.89347 -0.84899 -0.84264 -0.77491 -0.71604 -0.71470 -0.68406 -0.67946 -0.65926 -0.63311 -0.60417 -0.60329 -0.57881 -0.55498 -0.54160 -0.52582 -0.50739 -0.48969 -0.48019 -0.44922 -0.43800 -0.43377 -0.43322 -0.43027 -0.42692 -0.42375 -0.41422 -0.41105 -0.39595 -0.39207 -0.38579 -0.38411 -0.37813 -0.36910 -0.36615 -0.35826 -0.35781 -0.33284 -0.33197 -0.33016 -0.32938 -0.32553 -0.31479 -0.30605 -0.28832 -0.27035 -0.26965 -0.25256 -0.23956 -0.22989 -0.22925 -0.22434 -0.21155 -0.20140 -0.19624</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="177">-0.04574 -0.04025 -0.02686 0.00873 0.03162 0.04509 0.05453 0.06208 0.06929 0.08267 0.08598 0.09036 0.09344 0.10144 0.10419 0.10915 0.11488 0.12163 0.13013 0.13081 0.13405 0.13862 0.14253 0.14527 0.14641 0.15054 0.15580 0.15767 0.16190 0.16874 0.17326 0.17825 0.18278 0.18407 0.19173 0.19693 0.19884 0.20591 0.20873 0.21546 0.21846 0.22211 0.22647 0.24159 0.24483 0.26294 0.27399 0.27732 0.28571 0.28886 0.29579 0.30410 0.30744 0.31390 0.32079 0.33088 0.33523 0.34170 0.34570 0.35223 0.35396 0.35607 0.36182 0.36404 0.36558 0.36937 0.37743 0.37907 0.38359 0.39164 0.39758 0.40494 0.41445 0.41605 0.42493 0.43102 0.44309 0.45853 0.46550 0.46693 0.48139 0.48848 0.51168 0.52293 0.55225 0.57376 0.58397 0.59896 0.61054 0.62053 0.63277 0.64391 0.65287 0.65657 0.66117 0.68097 0.70494 0.70792 0.74321 0.76532 0.78485 0.81411 0.82646 0.83748 0.86005 0.86722 0.87022 0.88047 0.88497 0.90286 0.91055 0.91365 0.91709 0.93470 0.95088 0.96399 0.96823 0.97652 0.98548 1.00640 1.01382 1.03139 1.04658 1.06193 1.07541 1.07897 1.08046 1.10017 1.10600 1.11311 1.11856 1.12841 1.14130 1.15162 1.16575 1.18667 1.20015 1.20378 1.22227 1.22781 1.25141 1.27054 1.35360 1.36006 1.41937 1.46450 1.47933 1.48534 1.60299 1.68449 1.70888 1.76291 4.73053 4.76766 4.82318 6.33129 22.27111 22.44135 22.45311 22.52359 22.53303 22.53666 22.55502 22.58228 22.58981 22.62623 22.63638 22.63960 22.66639 22.76702 31.46599 31.49759 41.50740 41.51103 41.52504 41.55457 166.70838</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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">P O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">1.364194 -0.555976 -0.246175 -0.247574 -0.605131 -0.558812 -0.529928 -0.306597 -0.306026 -0.305541 -0.315597 -0.290926 -0.294594 -0.293901 -0.291304 0.369070 -0.337280 -0.386719 -0.207964 -0.196294 -0.251165 0.243059 0.220953 0.260237 0.225822 0.238536 0.232967 0.257939 0.228506 0.185009 0.223518 0.222699 0.192101 0.184767 0.223591 0.224001 0.190832 0.304072 0.248955 0.228940 0.228531 0.229208</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">P O O O O N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">1.364194 -0.555976 -0.246175 -0.247574 -0.605131 -0.558812 -0.529928 0.157415 0.180033 0.165962 0.170848 0.117601 0.120206 0.114457 0.123529 0.369070 -0.033208 -0.137764 0.020976 0.032237 -0.021957</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">4.30744350e-02 2.22398203e-01 -8.05682288e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.39568131e+02 -1.95260076e+00 1.71595780e+02 4.44861807e-01 1.09800204e+01 1.75220403e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.5142 -0.0009 -0.0003 0.0004 0.3778 6.5570 17.3651 23.7724 29.3726</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="120">17.0794 23.6754 29.1482 37.9734 48.4849 56.4737 96.9358 128.2574 142.4538 169.1897 205.0827 215.9034 227.1702 243.0240 250.5009 270.5477 287.5862 304.3388 319.9375 385.3483 395.3835 406.2960 411.1288 442.3728 449.8910 455.1544 460.3689 491.1466 539.4954 543.5461 582.2346 605.8767 628.1140 663.7181 685.4549 694.6309 762.6070 791.6451 793.3993 822.1825 837.7056 838.7486 840.1396 899.4556 900.6527 914.1173 931.8901 940.8037 971.2272 984.7892 989.8817 1012.3574 1015.0989 1017.4258 1022.3576 1049.5997 1052.5304 1057.3242 1063.7576 1070.9811 1073.8641 1077.1682 1113.4566 1118.4062 1146.3941 1163.4866 1164.9993 1172.2733 1192.6886 1194.4767 1195.0986 1246.5389 1250.8294 1272.4442 1275.1354 1309.1616 1311.1660 1316.9834 1328.9122 1331.7613 1342.4083 1344.6582 1359.7207 1362.0596 1367.4468 1369.6303 1379.2518 1439.9958 1440.5493 1441.3290 1446.8429 1447.9636 1449.8161 1451.7021 1459.1228 1460.8645 1471.9074 1591.1821 1603.1295 2939.2009 2941.5145 2951.1861 2952.3830 2959.4604 2963.0671 2964.6186 2967.1328 3053.1662 3060.9734 3068.9616 3079.6503 3080.7614 3085.8311 3087.2695 3095.3823 3129.1956 3138.5656 3153.6313 3161.8492 3171.6837</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">5.1343 4.3662 3.2783 4.7652 3.6096 4.2864 6.0678 5.3781 5.2315 4.6818 3.3524 4.1728 3.6125 3.4667 4.0790 2.6224 5.0301 3.3484 3.4601 2.2356 2.0129 3.4668 2.9539 7.8759 6.3667 3.0135 2.8277 3.7492 5.3615 3.3897 2.3987 5.7453 3.2134 4.7548 3.7248 2.2974 1.5429 4.1706 4.1974 6.0459 1.6500 1.6514 1.2849 2.3815 2.3739 1.4151 3.5089 3.3008 1.3633 5.6565 1.3394 4.4267 2.5009 2.4225 2.1907 2.1045 2.0113 2.2337 2.5071 3.8546 4.2687 1.5708 2.2132 2.2344 5.0161 2.4422 1.7102 1.2931 1.4843 1.2546 1.0856 1.2774 1.3359 1.2052 1.2133 1.3711 1.3578 1.4228 1.2255 1.2260 1.2331 1.2266 1.3409 1.3367 1.2443 1.2512 8.2167 1.0831 2.2813 1.0854 1.0918 1.0865 1.0922 1.0815 1.0869 1.0897 2.2124 6.4283 6.2786 1.0681 1.0686 1.0684 1.0689 1.0637 1.0642 1.0660 1.0644 1.0972 1.0967 1.0971 1.0958 1.0959 1.0977 1.0976 1.0942 1.0849 1.0893 1.0933 1.0966 1.1009</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0009 0.0014 0.0016 0.0040 0.0050 0.0081 0.0336 0.0521 0.0625 0.0790 0.0831 0.1146 0.1098 0.1206 0.1508 0.1131 0.2451 0.1827 0.2087 0.1956 0.1854 0.3372 0.2942 0.9081 0.7592 0.3678 0.3531 0.5329 0.9194 0.5900 0.4791 1.2426 0.7469 1.2341 1.0311 0.6531 0.5287 1.5400 1.5568 2.4080 0.6822 0.6845 0.5343 1.1352 1.1346 0.6967 1.7954 1.7213 0.7577 3.2321 0.7733 2.6730 1.5183 1.4775 1.3491 1.3660 1.3128 1.4713 1.6715 2.6049 2.9003 1.0739 1.6167 1.6467 3.8840 1.9478 1.3675 1.0470 1.2441 1.0546 0.9136 1.1695 1.2315 1.1497 1.1623 1.3846 1.3753 1.4540 1.2751 1.2811 1.3093 1.3067 1.4606 1.4611 1.3708 1.3829 9.2095 1.3232 2.7893 1.3285 1.3466 1.3421 1.3526 1.3429 1.3634 1.3702 2.8240 9.5893 9.5072 5.4364 5.4478 5.4824 5.4894 5.4893 5.5049 5.5201 5.5210 6.0261 6.0543 6.0878 6.1234 6.1282 6.1587 6.1639 6.1772 6.2589 6.3222 6.4065 6.4594 6.5248</array>
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