<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000193893</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="-3.03373"
                        y3="0.53166"
                        z3="-1.34666"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.95955"
                        y3="-0.3905"
                        z3="-2.3331"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.87007"
                        y3="1.08387"
                        z3="-0.23453"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.76182"
                        y3="-0.49955"
                        z3="-0.51526"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.56103"
                        y3="1.6147"
                        z3="-2.1944"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.49346"
                        y3="-2.56267"
                        z3="0.51843"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.80236"
                        y3="-2.41109"
                        z3="-0.96617"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.05151"
                        y3="-2.98491"
                        z3="0.70495"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.40159"
                        y3="-3.64626"
                        z3="1.07063"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.74909"
                        y3="-1.29785"
                        z3="1.28944"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.06192"
                        y3="-1.25535"
                        z3="-1.68277"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.39293"
                        y3="1.28367"
                        z3="0.20139"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.08546"
                        y3="1.45956"
                        z3="-0.5788"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.37617"
                        y3="0.37367"
                        z3="-0.54722"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.08842"
                        y3="2.35395"
                        z3="0.16577"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.66661"
                        y3="0.15942"
                        z3="0.25466"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.28368"
                        y3="2.3674"
                        z3="-0.51951"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.65263"
                        y3="-0.74717"
                        z3="-0.49549"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.93639"
                        y3="-0.9672"
                        z3="0.30148"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.9223"
                        y3="-2.1872"
                        z3="-1.06738"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.62216"
                        y3="-3.37043"
                        z3="-1.48409"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.63744"
                        y3="-2.2062"
                        z3="0.32482"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.17349"
                        y3="-3.91844"
                        z3="0.16405"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.19194"
                        y3="-3.13776"
                        z3="1.76975"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.27852"
                        y3="-4.59986"
                        z3="0.53414"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.46525"
                        y3="-3.33668"
                        z3="0.96492"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.22115"
                        y3="-3.82345"
                        z3="2.14282"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.78774"
                        y3="-0.88618"
                        z3="1.03385"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.09048"
                        y3="-0.45685"
                        z3="0.97552"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.67413"
                        y3="-1.43137"
                        z3="2.37085"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.45205"
                        y3="-1.65959"
                        z3="-2.51801"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.39302"
                        y3="-0.6761"
                        z3="-0.99614"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.18311"
                        y3="0.8724"
                        z3="1.20654"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.85874"
                        y3="2.27339"
                        z3="0.37748"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.60865"
                        y3="0.46862"
                        z3="-0.76592"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.29073"
                        y3="1.88115"
                        z3="-1.58211"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.61666"
                        y3="0.81761"
                        z3="-1.53377"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.90139"
                        y3="-0.60015"
                        z3="-0.76717"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.47536"
                        y3="3.38782"
                        z3="0.23704"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.04056"
                        y3="1.99902"
                        z3="1.20728"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.43245"
                        y3="-0.27639"
                        z3="1.24408"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.14443"
                        y3="1.1362"
                        z3="0.46547"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.20721"
                        y3="2.54351"
                        z3="-1.61013"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.94505"
                        y3="3.1370"
                        z3="-0.07512"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.89731"
                        y3="-0.30116"
                        z3="-1.48002"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.17777"
                        y3="-1.72234"
                        z3="-0.71648"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.73751"
                        y3="-1.44046"
                        z3="1.26926"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.4540"
                        y3="-0.02144"
                        z3="0.50074"/>
                  <atom elementType="H"
                        id="a49"
                        x3="7.6352"
                        y3="-1.61232"
                        z3="-0.24298"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
               </bondArray>
               <formula concise="C 13 H 30 N 1 O 4 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">265.11716099999984</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/C13H30NO4P/c1-5-6-7-8-9-10-12-17-19(15,16)18-13-11-14(2,3)4/h5-13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,8,9,10,18,16,14,12,13,15,7,17,11,6,4,5,3,2,1/E:(2,3,4)(15,16)/CRV:14.4,15.1,16.1,19.4/rA:49P4OOO1O1N4CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s6;s6;s2s7;;s12;s12;s13;s14;s3s15;s16;s18;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28563.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=000193893.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000193893</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 1 1 2 3 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 3 4 5 11 17 7 8 9 10 11 20 21 22 23 24 25 26 27 28 29 30 31 32 13 14 33 34 15 35 36 16 37 38 17 39 40 18 41 42 43 44 19 45 46 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.7255 1.7017 1.5115 1.473 1.4059 1.4396 1.524 1.514 1.5178 1.5032 1.5484 1.1466 1.105 1.107 1.1021 1.1029 1.1011 1.1128 1.1016 1.1461 1.1134 1.0922 1.1104 1.12 1.5327 1.5347 1.1061 1.1079 1.5324 1.1155 1.1075 1.5343 1.1082 1.1055 1.5338 1.1062 1.1079 1.5352 1.1062 1.1076 1.1074 1.1078 1.527 1.1082 1.1069 1.0955 1.0964 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="92">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">2 2 2 3 3 4 1 1 7 7 7 8 8 9 6 6 6 11 11 20 6 6 6 22 22 23 6 6 6 25 25 26 6 6 6 28 28 29 2 2 2 7 7 31 13 13 13 14 14 33 12 12 12 15 15 35 12 12 12 16 16 37 13 13 13 17 17 39 14 14 14 18 18 41 3 3 3 15 15 43 16 16 16 19 19 45 18 18 18 47 47 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">3 4 5 4 5 5 11 17 8 9 10 9 10 10 11 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 7 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 17 39 40 39 40 40 18 41 42 41 42 42 15 43 44 43 44 44 19 45 46 45 46 46 47 48 49 48 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">96.9693 104.4606 106.6655 101.029 112.4775 130.2216 117.502 116.0068 109.9254 107.7068 112.4275 109.0206 109.4773 108.2009 115.3509 107.6619 109.7062 106.2893 110.678 106.7052 110.7462 111.7276 111.5803 107.4726 106.9554 108.1414 111.9722 109.799 111.7727 107.5471 108.4586 107.0828 109.9959 112.9774 113.1607 101.6477 109.0814 109.3242 111.5874 103.101 110.2878 109.8181 112.8244 108.7476 111.4864 110.0854 109.6969 110.1403 109.7462 105.5136 112.004 110.3696 110.2869 108.7762 109.7908 105.3926 111.5129 109.617 110.1346 109.7958 110.0099 105.6012 111.7203 110.438 110.2145 109.4819 108.5844 106.2345 111.5475 110.1467 109.8243 109.8984 109.6763 105.5752 105.5526 111.3999 107.2654 112.3119 111.159 109.0154 111.7174 109.77 110.0151 109.6368 109.7501 105.7786 111.759 111.5598 111.1999 107.3261 107.4785 107.28</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="120">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">3 4 5 2 4 5 1 1 1 1 1 1 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 6 20 20 20 21 21 21 14 14 14 33 33 33 34 34 34 13 13 13 33 33 33 34 34 34 12 12 12 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 16 16 16 45 45 45 46 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">2 2 2 3 3 3 11 11 11 17 17 17 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="120">11 11 11 17 17 17 7 31 32 15 43 44 11 20 21 11 20 21 11 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 31 32 2 31 32 2 31 32 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 17 39 40 17 39 40 17 39 40 18 41 42 18 41 42 18 41 42 3 43 44 3 43 44 3 43 44 19 45 46 19 45 46 19 45 46 47 48 49 47 48 49 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="120">47.4574 -55.8726 163.4752 93.6336 -160.0984 -17.6664 66.1673 -176.0293 -60.0628 -154.7822 -32.6194 86.6071 -66.6916 174.8457 59.0936 174.6468 56.1842 -59.5679 55.537 -62.9257 -178.6778 63.0071 -56.7664 -177.9688 -179.1429 61.0836 -60.1188 -60.955 179.2715 58.0691 57.1147 -62.277 179.0387 -62.1252 178.4832 59.7989 178.8878 59.4961 -59.1882 49.2408 -63.5677 171.52 171.7227 58.9142 -65.9982 -69.5798 177.6117 52.6993 -125.1416 121.1735 -0.315 -5.9181 -119.603 118.9085 109.5736 -4.1113 -125.5998 179.3595 58.0032 -58.044 56.8163 -64.54 179.4128 -58.8664 179.7772 63.73 -178.1038 60.0965 -55.6742 -55.5922 -177.3919 66.8374 60.1507 -61.649 -177.4197 -171.99 65.8989 -51.1756 -49.7203 -171.8314 71.0941 65.1321 -56.979 -174.0535 -179.8178 57.8625 -58.0041 -58.1217 179.5587 63.6921 57.6809 -64.6387 179.4947 73.2197 -48.3546 -170.7993 -164.1216 74.304 -48.1407 -48.5392 -170.1136 67.4417 -179.7903 58.3697 -57.6357 -57.328 -179.1681 64.8266 58.3104 -63.5297 -179.535 60.0841 -60.0805 -179.8047 -177.9991 61.8363 -57.888 -62.2224 177.6129 57.8887</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">270</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">294</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">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 15931 NPrTT= 77516 LenC2= 13901 LenP2D= 42320.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 258 RedAO= T EigKep= 1.60D-03 NBF= 258</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 16 out of a maximum of 270</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="141">0.00177 0.00228 0.00232 0.00267 0.00301 0.00310 0.00316 0.00334 0.00359 0.00408 0.00466 0.00690 0.01107 0.01645 0.02346 0.03384 0.03411 0.03417 0.03452 0.03471 0.03507 0.03810 0.04505 0.04666 0.04766 0.04768 0.04781 0.04796 0.04812 0.04822 0.04947 0.05101 0.05477 0.05532 0.05562 0.05714 0.05735 0.05754 0.05786 0.05812 0.05921 0.05938 0.06245 0.07233 0.08148 0.08407 0.08415 0.08428 0.08484 0.08490 0.08499 0.08834 0.11190 0.11883 0.12233 0.12265 0.12266 0.12288 0.12322 0.12437 0.12865 0.13708 0.14334 0.14917 0.15167 0.15582 0.15894 0.15945 0.15977 0.15999 0.16000 0.16003 0.16014 0.16031 0.16105 0.16276 0.16542 0.17010 0.17913 0.20015 0.21191 0.21880 0.21892 0.21913 0.21923 0.22146 0.22470 0.23388 0.24021 0.24645 0.26758 0.26870 0.28755 0.28958 0.29014 0.29093 0.29174 0.29215 0.29557 0.29589 0.29758 0.30562 0.30768 0.31133 0.31455 0.31652 0.32123 0.32365 0.32454 0.32648 0.32790 0.32796 0.32821 0.32833 0.32846 0.32849 0.32873 0.32923 0.32928 0.32954 0.33006 0.33012 0.33058 0.33116 0.33173 0.33363 0.33451 0.33516 0.33592 0.33929 0.34123 0.34172 0.34381 0.34600 0.35449 0.38169 0.40269 0.42261 0.53055 0.78121 1.23020</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.31008646D-08.</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">0.00113269 0.00000142 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000036 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="260">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120</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">0.000114 0.000012 0.005084 0.001133</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.271671e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 1 1 2 3 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 3 4 5 11 17 7 8 9 10 11 20 21 22 23 24 25 26 27 28 29 30 31 32 13 14 33 34 15 35 36 16 37 38 17 39 40 18 41 42 43 44 19 45 46 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.8277 1.787 1.6238 1.5903 1.4551 1.4812 1.5598 1.5181 1.5241 1.537 1.5551 1.1056 1.1052 1.1003 1.1019 1.1016 1.1014 1.1004 1.1017 1.1105 1.0991 1.1027 1.1038 1.1112 1.5447 1.5458 1.1106 1.1102 1.5441 1.1092 1.11 1.5454 1.1101 1.1115 1.5332 1.1104 1.1084 1.5461 1.1105 1.1101 1.1083 1.1067 1.544 1.1092 1.1099 1.1066 1.1064 1.1057</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="92">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">2 2 2 3 3 4 1 1 7 7 7 8 8 9 6 6 6 11 11 20 6 6 6 22 22 23 6 6 6 25 25 26 6 6 6 28 28 29 2 2 2 7 7 31 13 13 13 14 14 33 12 12 12 15 15 35 12 12 12 16 16 37 13 13 13 17 17 39 14 14 14 18 18 41 3 3 3 15 15 43 16 16 16 19 19 45 18 18 18 47 47 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">3 4 5 4 5 5 11 17 8 9 10 9 10 10 11 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 7 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 17 39 40 39 40 40 18 41 42 41 42 42 15 43 44 43 44 44 19 45 46 45 46 46 47 48 49 48 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">97.5276 105.9743 106.8016 104.182 112.2183 126.2934 116.2758 116.7524 109.7915 106.7087 112.6134 110.1507 110.0025 107.4883 115.7628 105.1583 104.6211 107.3976 112.3497 111.3752 108.8004 109.3827 109.2909 109.7475 109.5866 110.0112 109.3133 107.7294 109.3489 110.0688 110.1192 110.2174 107.3547 110.0876 107.4816 107.7504 113.578 110.5288 111.3381 105.0696 110.3816 110.2038 111.565 108.0344 113.1189 109.4405 109.3131 109.4304 109.1793 106.1183 113.5209 109.5461 109.413 108.7208 109.155 106.2248 113.6595 109.1417 109.2542 109.2441 109.1606 106.1051 113.7448 109.4631 110.0002 107.8438 108.7944 106.7385 113.3017 109.4073 109.2616 109.2759 109.1831 106.1624 107.8843 110.009 108.7529 111.1692 111.1174 107.886 113.0723 109.0992 109.1595 109.5617 109.5092 106.2066 110.9777 110.9607 111.5895 107.5507 107.8298 107.7591</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="119">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="119">3 4 5 2 4 5 1 1 1 1 1 1 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 6 20 20 20 21 21 21 14 14 14 33 33 33 34 34 34 13 13 13 33 33 33 34 34 34 12 12 12 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 16 16 16 45 45 45 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="119">1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="119">2 2 2 3 3 3 11 11 11 17 17 17 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="119">11 11 11 17 17 17 7 31 32 15 43 44 11 20 21 11 20 21 11 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 31 32 2 31 32 2 31 32 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 17 39 40 17 39 40 17 39 40 18 41 42 18 41 42 18 41 42 3 43 44 3 43 44 3 43 44 19 45 46 19 45 46 19 45 46 47 48 49 47 48 49 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="119">55.1986 -51.9521 171.1961 97.9106 -153.4435 -13.7393 68.5135 -172.2008 -55.9652 -164.8254 -43.4031 74.5539 -70.2222 171.4368 53.9901 170.4191 52.0781 -65.3686 52.7137 -65.6272 176.9261 59.2326 -60.6441 178.8594 176.4601 56.5835 -63.9131 -65.2306 174.8928 54.3963 54.4734 -65.1162 175.0953 -64.6521 175.7582 55.9697 175.504 55.9144 -63.8742 47.8675 -69.158 170.401 170.6853 53.6598 -66.7812 -69.3766 173.5979 53.1569 -129.2938 114.5265 -5.484 -12.1975 -128.3772 111.6123 110.6085 -5.5712 -125.5817 -179.7492 58.5173 -57.5534 57.9569 -63.7767 -179.8473 -57.87 -179.6036 64.3258 -179.8324 57.9612 -57.6508 -57.5328 -179.7392 64.6488 58.2134 -63.993 -179.6049 179.7616 59.0638 -57.9169 -58.046 -178.7438 64.2755 57.4228 -63.2749 179.7444 -179.5029 58.3006 -57.5318 -57.3531 -179.5497 64.6179 58.2637 -63.9329 -179.7652 66.5915 -54.1071 -174.2808 -171.8063 67.495 -52.6787 -56.3927 -177.0913 62.735 -179.6704 58.1463 -57.5109 -57.4007 -179.584 64.7588 58.3147 -63.8686 -179.5258 59.7708 -59.7487 -179.9383 -178.3051 62.1755 -58.0141 -62.1928 178.2877</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="119">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.033732"
                                 y3="0.531663"
                                 z3="-1.346655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.959546"
                                 y3="-0.390497"
                                 z3="-2.3331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.870069"
                                 y3="1.083872"
                                 z3="-0.23453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.761823"
                                 y3="-0.499548"
                                 z3="-0.51526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.561028"
                                 y3="1.614695"
                                 z3="-2.194395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.493461"
                                 y3="-2.562667"
                                 z3="0.518425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.80236"
                                 y3="-2.411095"
                                 z3="-0.966173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.051506"
                                 y3="-2.984909"
                                 z3="0.704945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.401592"
                                 y3="-3.646255"
                                 z3="1.070626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.749088"
                                 y3="-1.297846"
                                 z3="1.289436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.061918"
                                 y3="-1.255352"
                                 z3="-1.682771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.392931"
                                 y3="1.283672"
                                 z3="0.201389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.085457"
                                 y3="1.459559"
                                 z3="-0.578799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.376168"
                                 y3="0.373674"
                                 z3="-0.547216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.08842"
                                 y3="2.353946"
                                 z3="0.165765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.666613"
                                 y3="0.159416"
                                 z3="0.25466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.283675"
                                 y3="2.367401"
                                 z3="-0.519513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.65263"
                                 y3="-0.747174"
                                 z3="-0.495493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.936388"
                                 y3="-0.967197"
                                 z3="0.301482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.9223"
                                 y3="-2.187201"
                                 z3="-1.067381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.622157"
                                 y3="-3.370429"
                                 z3="-1.484094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.637435"
                                 y3="-2.206201"
                                 z3="0.324823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.173492"
                                 y3="-3.918437"
                                 z3="0.164049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.191938"
                                 y3="-3.137765"
                                 z3="1.76975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.278517"
                                 y3="-4.599861"
                                 z3="0.534136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.465248"
                                 y3="-3.336684"
                                 z3="0.964924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.221153"
                                 y3="-3.823449"
                                 z3="2.142822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.787738"
                                 y3="-0.886183"
                                 z3="1.033848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.090478"
                                 y3="-0.456851"
                                 z3="0.975521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.674125"
                                 y3="-1.431373"
                                 z3="2.370853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.452048"
                                 y3="-1.659588"
                                 z3="-2.518011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.393016"
                                 y3="-0.6761"
                                 z3="-0.996144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.183112"
                                 y3="0.872395"
                                 z3="1.206535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.858739"
                                 y3="2.273389"
                                 z3="0.377484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.608653"
                                 y3="0.468616"
                                 z3="-0.765918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.290734"
                                 y3="1.881151"
                                 z3="-1.582114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.616655"
                                 y3="0.817611"
                                 z3="-1.533772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.901387"
                                 y3="-0.600147"
                                 z3="-0.767172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.475361"
                                 y3="3.387816"
                                 z3="0.237038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.040555"
                                 y3="1.999023"
                                 z3="1.207281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.43245"
                                 y3="-0.276385"
                                 z3="1.244075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.144428"
                                 y3="1.136201"
                                 z3="0.465472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.207205"
                                 y3="2.543511"
                                 z3="-1.610127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.945052"
                                 y3="3.137002"
                                 z3="-0.075122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.897313"
                                 y3="-0.301162"
                                 z3="-1.480023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.177774"
                                 y3="-1.722343"
                                 z3="-0.716476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.737508"
                                 y3="-1.440464"
                                 z3="1.269257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.454003"
                                 y3="-0.021435"
                                 z3="0.500742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.635202"
                                 y3="-1.612317"
                                 z3="-0.242976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 30 N 1 O 4 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">265.11716099999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H30NO4P/c1-5-6-7-8-9-10-12-17-19(15,16)18-13-11-14(2,3)4/h5-13H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,8,9,10,18,16,14,12,13,15,7,17,11,6,4,5,3,2,1/E:(2,3,4)(15,16)/CRV:14.4,15.1,16.1,19.4/rA:49P4OOO1O1N4CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s6;s6;s2s7;;s12;s12;s13;s14;s3s15;s16;s18;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.571702 3.125318 0.000000 4.526998 4.671629 4.850217 3.213758 5.874234 2.164811 2.711281 3.441652 1.112821 2.684655 4.137418 7.499929 6.789399 7.928322 6.756514 8.879997 6.284855 9.590312 10.688716 2.397158 3.065259 4.303455 3.770977 3.749976 1.785924 0.000000 5.639480 5.646900 5.464143 4.526299 7.083793 2.181232 3.440346 2.734595 1.101617 2.707357 4.751222 7.151337 6.800813 7.495475 6.884990 8.177389 6.803934 8.855542 9.767767 3.670738 3.703855 3.753949 3.107875 2.536208 1.787170 1.781055 0.000000 2.781653 3.502563 2.516350 1.870311 4.156191 2.179773 2.701187 3.464072 2.787196 1.146118 3.239562 5.678080 4.806743 6.486967 4.418630 7.567547 3.906526 8.578929 9.752002 2.475059 3.724257 3.738579 4.326661 3.806526 3.781590 2.543369 3.190356 0.000000 3.185263 3.421499 2.108510 3.059466 4.521425 2.192212 2.845351 2.746589 3.449690 1.113365 2.775777 3.970244 3.289868 4.791600 3.153741 5.834683 3.201383 6.907798 8.071268 3.243938 3.849847 2.543485 3.773418 3.076149 4.332527 3.732705 3.738315 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="258">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="258">1   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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">7.8090 -9.3624 6.7287</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">13.9252</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-163.3012 -99.5734 -137.6033</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">20.3678 -22.3240 0.2846</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-29.8086 33.9192 -4.1106 20.3678 -22.3240 0.2846</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">151.2618 12.7264 191.6651 -24.3691 -11.9752 113.6330 42.0305 4.7142 71.5436 -15.6475</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8462.4589 -2190.8003 -1180.1654 120.6856 -646.0051 97.5815 169.9493 -492.4942 213.8594 -1672.5404 -1611.6382 -592.3720 135.1986 -199.3269 52.8787</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="-3.098764"
                                 y3="0.646595"
                                 z3="-1.174017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.226397"
                                 y3="-0.476587"
                                 z3="-2.322013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.676437"
                                 y3="1.157778"
                                 z3="-0.220613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.933656"
                                 y3="-0.309611"
                                 z3="-0.161463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.691495"
                                 y3="1.832289"
                                 z3="-2.052627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.961307"
                                 y3="-2.932317"
                                 z3="0.46232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.339444"
                                 y3="-2.586198"
                                 z3="-1.01083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.662772"
                                 y3="-3.718365"
                                 z3="0.488595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.099214"
                                 y3="-3.779486"
                                 z3="1.019309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.837986"
                                 y3="-1.683529"
                                 z3="1.349817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.43428"
                                 y3="-1.533506"
                                 z3="-1.711534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.724125"
                                 y3="1.552035"
                                 z3="0.161954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.328872"
                                 y3="1.481028"
                                 z3="-0.497122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.719943"
                                 y3="0.518655"
                                 z3="-0.412351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.32831"
                                 y3="2.513732"
                                 z3="0.065525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.119088"
                                 y3="0.576054"
                                 z3="0.241269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.056715"
                                 y3="2.451606"
                                 z3="-0.58918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.111861"
                                 y3="-0.452496"
                                 z3="-0.347597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.5055"
                                 y3="-0.396062"
                                 z3="0.314708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.358676"
                                 y3="-2.161342"
                                 z3="-0.955497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.336431"
                                 y3="-3.558884"
                                 z3="-1.535522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.128698"
                                 y3="-3.11121"
                                 z3="0.024385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.791562"
                                 y3="-4.656245"
                                 z3="-0.075264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.392957"
                                 y3="-3.94058"
                                 z3="1.533238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.267385"
                                 y3="-4.643897"
                                 z3="0.357749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.000563"
                                 y3="-3.149164"
                                 z3="1.053514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.836293"
                                 y3="-4.12318"
                                 z3="2.032486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.73689"
                                 y3="-1.057507"
                                 z3="1.167504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.95603"
                                 y3="-1.097132"
                                 z3="1.05592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.743855"
                                 y3="-2.026844"
                                 z3="2.393485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.884561"
                                 y3="-1.999543"
                                 z3="-2.547631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.689851"
                                 y3="-1.102187"
                                 z3="-1.00834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.623696"
                                 y3="1.399108"
                                 z3="1.257384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.140966"
                                 y3="2.572552"
                                 z3="0.03015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.905655"
                                 y3="0.464779"
                                 z3="-0.361445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.430078"
                                 y3="1.63117"
                                 z3="-1.592221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.820281"
                                 y3="0.678793"
                                 z3="-1.506265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.300601"
                                 y3="-0.503087"
                                 z3="-0.287494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.730008"
                                 y3="3.537929"
                                 z3="-0.084663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.21307"
                                 y3="2.373186"
                                 z3="1.158921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.022718"
                                 y3="0.408044"
                                 z3="1.334703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.537723"
                                 y3="1.597114"
                                 z3="0.121248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.982369"
                                 y3="2.536051"
                                 z3="-1.691793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.705459"
                                 y3="3.272424"
                                 z3="-0.228403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.211646"
                                 y3="-0.277265"
                                 z3="-1.438304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.689072"
                                 y3="-1.47249"
                                 z3="-0.235135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.4366"
                                 y3="-0.598184"
                                 z3="1.400471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.962881"
                                 y3="0.60359"
                                 z3="0.189801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="8.195359"
                                 y3="-1.139916"
                                 z3="-0.125031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 30 N 1 O 4 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">265.11716099999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H30NO4P/c1-5-6-7-8-9-10-12-17-19(15,16)18-13-11-14(2,3)4/h5-13H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,8,9,10,18,16,14,12,13,15,7,17,11,6,4,5,3,2,1/E:(2,3,4)(15,16)/CRV:14.4,15.1,16.1,19.4/rA:49P4OOO1O1N4CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s6;s6;s2s7;;s12;s12;s13;s14;s3s15;s16;s18;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.289734 1.110056 6.687412 2.179530 2.807548 9.717576 9.556751 7.171836 8.899604 8.236063 10.795187 10.694632 10.319822 8.752764 7.092348 8.444969 7.829724 6.880761 3.133937 2.589251 4.792831 4.450829 2.538054 3.095582 5.188765 5.480053 1.775271 0.000000 2.883966 3.319755 2.132073 4.376049 2.822206 5.958319 5.342546 6.631285 7.191462 5.271464 4.094619 4.259432 2.807516 5.274333 2.192382 6.693735 1.108338 7.814497 9.201481 5.315494 6.245489 6.005938 7.374191 7.259131 7.808558 6.997705 7.851920 4.916054 4.555287 6.171658 4.616669 3.713415 4.795205 4.468591 3.102358 2.578492 5.152598 5.436198 2.553206 3.095507 7.053308 6.832299 0.000000 3.119369 4.325467 2.114860 4.219043 3.057144 6.248309 5.944542 7.104394 7.295806 5.202866 5.036882 4.767948 3.533903 6.087041 2.190484 7.352921 1.106694 8.660238 9.929477 5.726047 6.983800 6.646715 7.982635 7.540124 8.090200 6.938848 7.815713 4.664838 4.615642 5.912530 5.817760 4.558178 4.945550 4.903519 3.836468 3.792796 6.236477 6.270456 2.454110 2.532597 7.477722 7.442620 1.790703 0.000000 9.359866 8.486533 8.109499 10.225386 10.143954 8.801070 8.867640 7.925385 10.246830 8.634105 7.753255 4.250878 5.274362 2.809742 6.683174 2.177798 7.810046 1.109191 2.182023 9.765957 9.156860 6.868257 8.371276 8.116078 10.589868 10.897071 10.426055 9.352823 7.633408 9.001868 7.386000 6.963909 4.790652 4.439244 5.464778 5.150651 2.576294 3.138398 6.814425 7.053608 3.093989 2.529757 7.728703 8.760405 0.000000 9.088348 8.246304 7.821077 9.693019 10.110385 7.819581 8.142427 6.775962 9.172231 7.695012 7.274999 4.253980 5.272879 2.805981 6.687162 2.179076 7.812139 1.109859 2.181842 9.102482 8.393613 5.802629 7.222220 6.797771 9.519845 9.917705 9.211411 8.551984 6.779756 7.903502 6.988424 6.436274 4.457602 4.788067 5.162368 5.441821 3.120284 2.578231 7.051187 6.835146 2.538666 3.093926 7.918230 8.785974 1.774616 0.000000 10.916563 10.355925 9.421187 11.480664 11.902335 9.728770 10.263411 8.727364 11.012236 9.338013 9.447323 5.325860 6.725201 4.283362 7.873620 2.844898 9.241013 2.198159 1.106563 11.159392 10.625344 7.849480 9.292378 8.514177 11.490447 11.723335 10.879217 10.186517 8.414506 9.343870 9.316278 8.490912 5.212839 5.512152 6.847444 7.071388 4.812229 4.468194 8.018193 7.814523 2.616036 3.171983 9.500766 10.060421 3.108399 2.548229 0.000000 11.145485 10.549758 9.663955 11.936705 11.931583 10.538806 10.851459 9.652485 11.927674 10.130822 9.822876 5.323992 6.726949 4.286295 7.870881 2.844392 9.239864 2.197815 1.106392 11.710432 11.241831 8.671881 10.216477 9.605954 12.396904 12.567942 11.931471 10.871994 9.120833 10.295443 9.620139 8.900281 5.502679 5.210870 7.080084 6.849018 4.476990 4.815538 7.810258 8.008136 3.161265 2.621676 9.343035 10.038644 2.548227 3.108197 1.785204 0.000000 11.482561 10.671445 10.136118 12.157457 12.403505 10.330322 10.670448 9.246157 11.655223 10.155723 9.767387 6.104373 7.359107 4.781502 8.676170 3.541493 9.935559 2.205232 1.105710 11.628789 10.897683 8.305381 9.650482 9.184376 11.996061 12.416383 11.629793 11.008701 9.227373 10.291625 9.436784 8.929088 6.277033 6.273228 7.467980 7.456581 4.935263 4.938684 8.809956 8.815178 3.820034 3.822959 10.009903 10.840001 2.530607 2.530653 1.787833 1.786891 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3870673 0.1397886 0.1126435</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= 249 249 249 249 249 MxSgAt= 49 MxSgA2= 49.</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 15931 NPrTT= 77516 LenC2= 13427 LenP2D= 40255.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 258 RedAO= T EigKep= 1.73D-03 NBF= 258</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 248 248 248 248 248 MxSgAt= 49 MxSgA2= 49.</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">-1208.23266096941</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.81813301227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.414527957137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.63573875306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.817605740783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.84710610672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.211367353666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.92942435088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082318244156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.96184558240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032421231523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.96388852600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002042943599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.96432720400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000438677999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.96436029032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033086317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.96437666904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016378724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.96437572984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000939204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.96437733093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001601096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.96437736015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.96437742139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.96437742558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.96437742585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.96437742585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1208.96437743</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">1.204813484585e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.475841899204e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.242547918385e+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=567072462.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221436 IEndB=      221436 NGot=   939524096 MDV=   381138495</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   381138495 LenY=   381071490</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  33411 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.07228873e+00 -3.68346326e+00 2.64727382e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="49">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="49">15 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.049632854 -0.027566216 0.014602947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003801821 0.004387797 -0.030182633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013797401 0.006549195 0.014625065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.062815406 -0.063504820 0.051889871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.050684944 0.093503920 -0.071495802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003975864 -0.015376397 0.008136437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024865359 0.001597198 -0.018178696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017442274 -0.000990752 0.000192027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018371945 -0.006568415 0.004229445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020092763 0.035636822 0.002367213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018767955 -0.016620970 -0.003067293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001206245 -0.000796956 -0.006402872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001109268 0.000699937 0.002829773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002830537 0.005369275 0.005054651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003521188 0.006686653 -0.004016346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000466141 -0.002116918 -0.005872614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008721264 0.017597739 0.012513833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001650713 0.000621089 0.000107751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005392814 -0.002953082 -0.002095236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021253325 -0.001965836 0.007851254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005791062 -0.003681436 0.007618702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006371717 0.000168083 -0.000245980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005244700 -0.000893307 -0.001655770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005677858 0.001140240 0.001026727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004536857 0.001599331 -0.003445143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008403665 0.002934631 -0.002031186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005089177 0.003327873 0.000148772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016769808 -0.013879743 0.000363866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002163368 -0.010992630 -0.000136226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004966160 -0.010832883 0.005823779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003116148 -0.001460263 0.006602699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005473039 -0.010294355 -0.002988036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001121618 -0.002196453 0.002017059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000749430 0.000993587 -0.000746558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006640934 0.007607561 0.002845858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000838129 0.000955932 -0.000473063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000491152 0.000812634 -0.000178037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001746103 -0.003514828 0.000581660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001668006 0.001719306 -0.000971329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001153372 -0.000104336 0.000278986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001096189 -0.002105824 0.001675142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000594229 0.001275807 -0.000985211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000409633 0.001086874 0.000246749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002011814 0.003362883 -0.003131846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000444288 0.001094870 -0.000101372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001598630 -0.001223168 0.000422892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002260687 -0.003030020 0.006129787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002239197 0.006018895 0.000865206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004970324 -0.004078524 -0.002646901</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.093503920</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016334891</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">-1209.01581585933</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1209.01583576904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019909713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1209.01583568255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000086494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1209.01583585155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000169004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1209.01583587942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1209.01583588817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1209.01583588872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1209.01583588885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1209.01583588883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</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">-1209.01583589</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">1.203464338150e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.297855009621e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.154613959883e+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=567072462.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221436 IEndB=      221436 NGot=   939524096 MDV=   381138495</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   381138495 LenY=   381071490</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  33411 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="258">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258</array>
                     <array dataType="xsd:string" dictRef="x:label" size="258">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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="258">-76.445083 -18.744618 -18.740041 -18.692516 -18.688233 -14.162444 -9.994595 -9.987462 -9.966709 -9.960184 -9.952030 -9.918588 -9.890623 -9.887833 -9.887200 -9.885226 -9.882093 -9.881780 -9.881328 -6.414378 -4.630949 -4.630610 -4.629996 -0.962432 -0.917035 -0.881032 -0.834650 -0.805827 -0.727263 -0.725592 -0.717137 -0.702880 -0.702366 -0.666286 -0.626214 -0.620007 -0.573565 -0.568426 -0.524945 -0.512245 -0.509758 -0.506394 -0.503950 -0.493283 -0.473639 -0.444775 -0.435707 -0.427910 -0.419341 -0.409123 -0.403515 -0.401582 -0.397351 -0.388734 -0.385231 -0.379395 -0.374233 -0.370332 -0.367237 -0.359991 -0.354993 -0.345097 -0.336950 -0.321286 -0.317676 -0.310580 -0.295911 -0.292362 -0.285812 -0.277725 -0.277046 -0.273443 -0.269259 -0.264515 -0.251959 -0.217594 -0.207393 -0.199347 -0.190263 -0.181456 -0.176430 -0.018591 -0.001907 0.025966 0.028689 0.031378 0.042211 0.048550 0.063998 0.079034 0.083542 0.086610 0.087563 0.091794 0.096895 0.099285 0.103138 0.107530 0.115811 0.120514 0.124280 0.126649 0.139102 0.139850 0.141969 0.146672 0.149726 0.156492 0.160753 0.171885 0.173155 0.175055 0.177556 0.181034 0.187935 0.193085 0.196007 0.200796 0.202078 0.205956 0.213042 0.219614 0.225232 0.225857 0.228830 0.237041 0.238141 0.245490 0.251915 0.255882 0.258963 0.260508 0.264866 0.273538 0.277828 0.281009 0.284667 0.298102 0.303218 0.307340 0.311375 0.315784 0.319047 0.320437 0.329287 0.342672 0.349356 0.352857 0.358872 0.365711 0.377413 0.390054 0.397363 0.407455 0.417129 0.419690 0.424588 0.437156 0.445604 0.467242 0.470314 0.487550 0.499321 0.507520 0.520060 0.528691 0.540316 0.544576 0.573973 0.585189 0.594210 0.606449 0.631923 0.645277 0.650001 0.709378 0.714922 0.738923 0.780081 0.785555 0.812411 0.839768 0.842959 0.850527 0.865300 0.871415 0.883019 0.887256 0.897442 0.917362 0.929615 0.958735 0.961090 0.966363 0.977503 0.982418 0.989518 0.998023 1.006717 1.011681 1.019080 1.022245 1.035172 1.049709 1.068441 1.071156 1.079420 1.081915 1.094589 1.101718 1.121257 1.135602 1.139604 1.149397 1.153770 1.159680 1.166735 1.170447 1.182996 1.200736 1.226244 1.228491 1.261487 1.271895 1.306609 1.316762 1.353747 1.392486 1.422212 1.476115 1.541494 1.553580 1.613542 1.676108 1.824296 4.688181 4.716977 4.827570 6.287783 22.432298 22.482117 22.516771 22.524042 22.548613 22.571203 22.585245 22.610947 22.623232 22.648847 22.670000 22.687454 22.701956 31.407844 41.487221 41.500320 41.572904 41.624059 166.639901</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="258">106.133313 29.118401 29.118737 29.120004 29.119234 22.050334 15.956098 15.955983 15.956470 15.958974 15.955139 15.959788 15.958967 15.958351 15.958234 15.958133 15.957998 15.957732 15.957293 15.609088 14.678733 14.675796 14.671332 1.786894 2.425971 2.582859 2.742135 2.871375 1.325492 1.432597 1.547887 1.419449 1.384979 1.441094 1.606530 1.485969 1.552719 1.504629 1.515995 1.157746 1.260498 1.210214 1.349982 1.309715 1.886050 1.021551 1.081784 1.056711 1.223646 1.276130 1.226306 1.248154 1.075681 1.068932 1.225610 1.197673 1.254032 1.233451 1.238157 1.198204 1.309737 1.409303 1.774879 1.312633 1.375349 1.345772 1.851167 1.240848 1.342060 1.338922 1.200714 1.140941 1.844322 1.616824 1.950463 2.201655 2.173245 2.213991 2.305874 2.287223 2.325310 1.683410 3.030909 1.618824 1.554953 1.779132 1.752302 1.508728 2.078893 1.618341 1.113289 1.128870 0.997256 1.332525 1.629798 1.458971 1.094947 1.355698 1.395041 1.177420 1.437077 1.413480 1.213952 1.226483 1.535492 1.184653 1.279843 1.556407 1.291478 1.373607 1.287939 1.282158 1.012550 1.428437 1.231729 1.201378 1.220940 1.359925 1.174311 1.544586 1.540226 1.781985 1.511464 1.540616 1.523563 1.561255 1.650747 1.339419 1.597892 1.545112 1.402376 1.517622 1.602749 1.808648 1.395152 1.853201 1.534149 1.378455 1.167410 1.162836 1.333135 1.528613 1.888656 1.587909 1.476795 1.811083 1.776697 1.437078 1.526979 1.833343 1.798145 2.086212 1.756497 1.705732 1.858954 2.203604 1.809700 2.132706 2.105172 1.574557 2.102069 2.298246 2.700572 2.201416 1.977543 2.409302 2.294266 1.544939 2.265178 2.212072 2.346490 2.334345 2.564366 2.377694 2.426759 2.227275 2.217507 2.294592 2.472842 2.701097 2.762070 2.942042 3.049841 2.895553 2.844889 2.988114 2.889233 2.894014 2.836854 3.001871 2.963856 3.088666 2.979233 3.080788 3.052019 2.534002 3.039514 2.929663 2.908374 3.016089 2.889387 2.850522 2.910803 2.819290 2.686520 2.831733 2.739966 2.583493 2.647492 2.710221 2.742849 2.627340 2.639616 2.769156 2.664709 2.577064 2.654242 2.609631 2.569826 2.698073 2.745781 2.782925 2.792782 2.833161 2.889250 2.786606 3.073412 2.998515 2.842166 4.361746 2.879196 4.644870 4.722691 5.029307 5.405314 11.438847 11.495029 11.533769 25.418022 57.387209 57.415249 57.403762 57.398981 57.412095 57.398913 57.409998 57.388340 57.399097 57.391721 57.380318 57.377595 57.373436 80.070154 105.853423 105.849520 105.846079 105.841226 431.419073</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.203464338150D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6938.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-21T22:13:40.000+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="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">P O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">1.392214 -0.478508 -0.586656 -0.768776 -0.646649 -0.068372 -0.393622 -0.570510 -0.576485 -0.649296 -0.296884 -0.389547 -0.347288 -0.375657 -0.400240 -0.358591 -0.270691 -0.358626 -0.708179 0.352841 0.235826 0.272313 0.249909 0.250587 0.247580 0.300486 0.245847 0.368173 0.303719 0.221227 0.232585 0.166407 0.185897 0.200426 0.172755 0.212100 0.206264 0.170919 0.201064 0.194244 0.186215 0.197599 0.224132 0.215828 0.201991 0.189483 0.210150 0.216295 0.219501</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-14.16244 -9.99459 -9.98746 -9.96671 -9.96018 -9.95203 -9.91859 -9.89062 -9.88783 -9.88720 -9.88523 -9.88209 -9.88178 -9.88133 -6.41438 -4.63095 -4.63061 -4.63000 -0.96243 -0.91703 -0.88103 -0.83465 -0.80583 -0.72726 -0.72559 -0.71714 -0.70288 -0.70237 -0.66629 -0.62621 -0.62001 -0.57356 -0.56843 -0.52494 -0.51224 -0.50976 -0.50639 -0.50395 -0.49328 -0.47364 -0.44477 -0.43571 -0.42791 -0.41934 -0.40912 -0.40352 -0.40158 -0.39735 -0.38873 -0.38523 -0.37939 -0.37423 -0.37033 -0.36724 -0.35999 -0.35499 -0.34510 -0.33695 -0.32129 -0.31768 -0.31058 -0.29591 -0.29236 -0.28581 -0.27773 -0.27705 -0.27344 -0.26926 -0.26451 -0.25196 -0.21759 -0.20739 -0.19935 -0.19026 -0.18146 -0.17643</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="177">-0.01859 -0.00191 0.02597 0.02869 0.03138 0.04221 0.04855 0.06400 0.07903 0.08354 0.08661 0.08756 0.09179 0.09690 0.09929 0.10314 0.10753 0.11581 0.12051 0.12428 0.12665 0.13910 0.13985 0.14197 0.14667 0.14973 0.15649 0.16075 0.17189 0.17315 0.17506 0.17756 0.18103 0.18794 0.19308 0.19601 0.20080 0.20208 0.20596 0.21304 0.21961 0.22523 0.22586 0.22883 0.23704 0.23814 0.24549 0.25192 0.25588 0.25896 0.26051 0.26487 0.27354 0.27783 0.28101 0.28467 0.29810 0.30322 0.30734 0.31138 0.31578 0.31905 0.32044 0.32929 0.34267 0.34936 0.35286 0.35887 0.36571 0.37741 0.39005 0.39736 0.40745 0.41713 0.41969 0.42459 0.43716 0.44560 0.46724 0.47031 0.48755 0.49932 0.50752 0.52006 0.52869 0.54032 0.54458 0.57397 0.58519 0.59421 0.60645 0.63192 0.64528 0.65000 0.70938 0.71492 0.73892 0.78008 0.78556 0.81241 0.83977 0.84296 0.85053 0.86530 0.87141 0.88302 0.88726 0.89744 0.91736 0.92961 0.95874 0.96109 0.96636 0.97750 0.98242 0.98952 0.99802 1.00672 1.01168 1.01908 1.02225 1.03517 1.04971 1.06844 1.07116 1.07942 1.08192 1.09459 1.10172 1.12126 1.13560 1.13960 1.14940 1.15377 1.15968 1.16673 1.17045 1.18300 1.20074 1.22624 1.22849 1.26149 1.27190 1.30661 1.31676 1.35375 1.39249 1.42221 1.47611 1.54149 1.55358 1.61354 1.67611 1.82430 4.68818 4.71698 4.82757 6.28778 22.43230 22.48212 22.51677 22.52404 22.54861 22.57120 22.58524 22.61095 22.62323 22.64885 22.67000 22.68745 22.70196 31.40784 41.48722 41.50032 41.57290 41.62406 166.63990</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="258">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="258">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258</array>
                        <array dataType="xsd:string"
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                               size="258">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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                     </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="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">P O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">1.333028 -0.473685 -0.568324 -0.754217 -0.652505 -0.113374 -0.352207 -0.556320 -0.559104 -0.583360 -0.301133 -0.371380 -0.346753 -0.368002 -0.392179 -0.352530 -0.255208 -0.354863 -0.695381 0.345294 0.222501 0.270419 0.245768 0.247916 0.244753 0.305391 0.237594 0.367096 0.258333 0.209923 0.232289 0.192545 0.186050 0.190311 0.177963 0.194507 0.194469 0.171712 0.191285 0.202659 0.184810 0.191690 0.212590 0.219121 0.197778 0.187514 0.208076 0.212424 0.214714</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.63049216e+00 -4.61589993e+00 2.32415762e+00</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">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">6.6860 -11.7324 5.9074</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">14.7394</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">30.3913 -21.0123 0.2889</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-32.6400 38.5270 -5.8870 30.3913 -21.0123 0.2889</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">152.8810 -35.2976 176.4445 -46.6744 -54.5047 106.3792 41.2764 0.4579 68.1849 -16.6544</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9992.4702 -2544.8334 -1077.6564 -150.3603 -636.9390 -167.8604 171.3524 -476.9159 210.4949 -1925.7567 -1828.3333 -655.1974 127.3191 -212.0686 -71.0330</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">-1209.0158359</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.029E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.789E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-24.2670217,28.6438972,-4.3768755,22.5951772,-15.6221632,0.2147907</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H30N1O4P1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.6304922 -4.6158999 2.3241576</array>
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                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
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                  <bond atomRefs2="a7 a21" order="S"/>
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                  <bond atomRefs2="a9 a25" order="S"/>
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                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H30NO4P/c1-5-6-7-8-9-10-12-17-19(15,16)18-13-11-14(2,3)4/h5-13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,8,9,10,18,16,14,12,13,15,7,17,11,6,4,5,3,2,1/E:(2,3,4)(15,16)/CRV:14.4,15.1,16.1,19.4/rA:49P4OOO1O1N4CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s6;s6;s2s7;;s12;s12;s13;s14;s3s15;s16;s18;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000193893</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">141</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H30NO4P)]</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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                        id="a3"
                        x3="-1.67644"
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                        z3="-0.22061"/>
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                        id="a4"
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                        z3="-0.16146"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.6915"
                        y3="1.83229"
                        z3="-2.05263"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.96131"
                        y3="-2.93232"
                        z3="0.46232"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.33944"
                        y3="-2.5862"
                        z3="-1.01083"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.66277"
                        y3="-3.71837"
                        z3="0.4886"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.09921"
                        y3="-3.77949"
                        z3="1.01931"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.83799"
                        y3="-1.68353"
                        z3="1.34982"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.43428"
                        y3="-1.53351"
                        z3="-1.71153"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.72413"
                        y3="1.55204"
                        z3="0.16195"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.32887"
                        y3="1.48103"
                        z3="-0.49712"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.71994"
                        y3="0.51866"
                        z3="-0.41235"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.32831"
                        y3="2.51373"
                        z3="0.06553"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.11909"
                        y3="0.57605"
                        z3="0.24127"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.05672"
                        y3="2.45161"
                        z3="-0.58918"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.11186"
                        y3="-0.4525"
                        z3="-0.3476"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.5055"
                        y3="-0.39606"
                        z3="0.31471"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.35868"
                        y3="-2.16134"
                        z3="-0.9555"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.33643"
                        y3="-3.55888"
                        z3="-1.53552"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.1287"
                        y3="-3.11121"
                        z3="0.02439"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.79156"
                        y3="-4.65625"
                        z3="-0.07526"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.39296"
                        y3="-3.94058"
                        z3="1.53324"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.26738"
                        y3="-4.6439"
                        z3="0.35775"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.00056"
                        y3="-3.14916"
                        z3="1.05351"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.83629"
                        y3="-4.12318"
                        z3="2.03249"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.73689"
                        y3="-1.05751"
                        z3="1.1675"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.95603"
                        y3="-1.09713"
                        z3="1.05592"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.74386"
                        y3="-2.02684"
                        z3="2.39349"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.88456"
                        y3="-1.99954"
                        z3="-2.54763"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.68985"
                        y3="-1.10219"
                        z3="-1.00834"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.6237"
                        y3="1.39911"
                        z3="1.25738"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.14097"
                        y3="2.57255"
                        z3="0.03015"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.90566"
                        y3="0.46478"
                        z3="-0.36145"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.43008"
                        y3="1.63117"
                        z3="-1.59222"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.82028"
                        y3="0.67879"
                        z3="-1.50627"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.3006"
                        y3="-0.50309"
                        z3="-0.28749"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.73001"
                        y3="3.53793"
                        z3="-0.08466"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.21307"
                        y3="2.37319"
                        z3="1.15892"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.02272"
                        y3="0.40804"
                        z3="1.3347"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.53772"
                        y3="1.59711"
                        z3="0.12125"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.98237"
                        y3="2.53605"
                        z3="-1.69179"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.70546"
                        y3="3.27242"
                        z3="-0.2284"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.21165"
                        y3="-0.27727"
                        z3="-1.4383"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.68907"
                        y3="-1.47249"
                        z3="-0.23514"/>
                  <atom elementType="H"
                        id="a47"
                        x3="7.4366"
                        y3="-0.59818"
                        z3="1.40047"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.96288"
                        y3="0.60359"
                        z3="0.1898"/>
                  <atom elementType="H"
                        id="a49"
                        x3="8.19536"
                        y3="-1.13992"
                        z3="-0.12503"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
               </bondArray>
               <formula concise="C 13 H 30 N 1 O 4 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">265.11716099999984</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/C13H30NO4P/c1-5-6-7-8-9-10-12-17-19(15,16)18-13-11-14(2,3)4/h5-13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,8,9,10,18,16,14,12,13,15,7,17,11,6,4,5,3,2,1/E:(2,3,4)(15,16)/CRV:14.4,15.1,16.1,19.4/rA:49P4OOO1O1N4CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s6;s6;s2s7;;s12;s12;s13;s14;s3s15;s16;s18;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29533.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=000193893-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000193893</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000447 0.000086 0.068138 0.024317</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">-3.165315e-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">1730.7608718170</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">258</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">588</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">258</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">81</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">81</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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="-3.098764"
                                 y3="0.646595"
                                 z3="-1.174017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.226397"
                                 y3="-0.476587"
                                 z3="-2.322013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.676437"
                                 y3="1.157778"
                                 z3="-0.220613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.933656"
                                 y3="-0.309611"
                                 z3="-0.161463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.691495"
                                 y3="1.832289"
                                 z3="-2.052627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.961307"
                                 y3="-2.932317"
                                 z3="0.46232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.339444"
                                 y3="-2.586198"
                                 z3="-1.01083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.662772"
                                 y3="-3.718365"
                                 z3="0.488595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.099214"
                                 y3="-3.779486"
                                 z3="1.019309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.837986"
                                 y3="-1.683529"
                                 z3="1.349817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.43428"
                                 y3="-1.533506"
                                 z3="-1.711534">
                              <property dictRef="g:atomicType">
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                                 y3="1.552035"
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                           </atom>
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                                 y3="0.518655"
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.056715"
                                 y3="2.451606"
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                           <atom elementType="C"
                                 id="a18"
                                 x3="6.111861"
                                 y3="-0.452496"
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.5055"
                                 y3="-0.396062"
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                           </atom>
                           <atom elementType="H"
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                                 x3="-3.358676"
                                 y3="-2.161342"
                                 z3="-0.955497">
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                                 y3="-3.558884"
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                           <atom elementType="H"
                                 id="a22"
                                 x3="0.128698"
                                 y3="-3.11121"
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                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.791562"
                                 y3="-4.656245"
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                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.392957"
                                 y3="-3.94058"
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                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.267385"
                                 y3="-4.643897"
                                 z3="0.357749">
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                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.000563"
                                 y3="-3.149164"
                                 z3="1.053514">
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                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.836293"
                                 y3="-4.12318"
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                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.73689"
                                 y3="-1.057507"
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                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.95603"
                                 y3="-1.097132"
                                 z3="1.05592">
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                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.743855"
                                 y3="-2.026844"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.884561"
                                 y3="-1.999543"
                                 z3="-2.547631">
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                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.689851"
                                 y3="-1.102187"
                                 z3="-1.00834">
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                           <atom elementType="H"
                                 id="a33"
                                 x3="2.623696"
                                 y3="1.399108"
                                 z3="1.257384">
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                           <atom elementType="H"
                                 id="a34"
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                                 y3="2.572552"
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
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                                 y3="0.464779"
                                 z3="-0.361445">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
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                                 y3="1.63117"
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                                 id="a37"
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                                 y3="0.678793"
                                 z3="-1.506265">
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                           </atom>
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                                 id="a38"
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                                 id="a40"
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                                 y3="2.373186"
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                                 y3="0.408044"
                                 z3="1.334703">
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                                 id="a43"
                                 x3="-0.982369"
                                 y3="2.536051"
                                 z3="-1.691793">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.705459"
                                 y3="3.272424"
                                 z3="-0.228403">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.211646"
                                 y3="-0.277265"
                                 z3="-1.438304">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.689072"
                                 y3="-1.47249"
                                 z3="-0.235135">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.4366"
                                 y3="-0.598184"
                                 z3="1.400471">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.962881"
                                 y3="0.60359"
                                 z3="0.189801">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="8.195359"
                                 y3="-1.139916"
                                 z3="-0.125031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 30 N 1 O 4 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">265.11716099999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H30NO4P/c1-5-6-7-8-9-10-12-17-19(15,16)18-13-11-14(2,3)4/h5-13H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,8,9,10,18,16,14,12,13,15,7,17,11,6,4,5,3,2,1/E:(2,3,4)(15,16)/CRV:14.4,15.1,16.1,19.4/rA:49P4OOO1O1N4CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s6;s6;s2s7;;s12;s12;s13;s14;s3s15;s16;s18;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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3.740807 2.513434 3.184143 0.000000 4.492541 4.656664 5.057145 3.089289 5.878649 2.134268 2.708831 3.432779 1.100412 2.629186 4.103858 8.253338 7.228141 8.672247 7.196086 9.884585 6.537072 10.559178 11.853898 2.328935 3.104885 4.255742 3.720634 3.724419 1.804402 0.000000 5.753373 5.712379 5.857494 4.534416 7.272354 2.156195 3.445424 2.696603 1.101717 2.722967 4.763375 8.162426 7.426619 8.396910 7.611324 9.411660 7.298482 9.960330 11.126314 3.612442 3.646776 3.721253 2.984576 2.500496 1.806026 1.806272 0.000000 2.918499 3.574185 2.821155 1.938492 4.430738 2.147959 2.690725 3.441373 2.749984 1.110482 3.195658 6.135432 5.074008 6.831612 4.833586 8.077303 4.268817 8.997887 10.299093 2.472287 3.704538 3.706213 4.275475 3.733617 3.714744 2.446404 3.186915 0.000000 3.550283 3.661877 2.689450 3.311868 5.072213 2.175051 2.898725 2.697910 3.433599 1.099128 2.842173 4.621775 3.778839 5.160553 3.958377 6.353760 3.912804 7.234673 8.522816 3.309237 3.831619 2.509424 3.738170 2.937700 4.290611 3.671515 3.694054 1.784792 0.000000 4.659413 4.987190 4.120664 3.777814 6.201139 2.143960 3.500995 2.767416 2.607127 1.102710 4.146131 6.144180 5.486568 6.648712 5.507277 7.648993 5.424478 8.467844 9.619321 3.720405 4.258567 3.208573 3.730326 2.495463 3.648881 2.854445 2.391310 1.851692 1.809451 0.000000 3.713699 2.042259 4.001344 4.224529 4.775651 3.330053 2.196043 3.496027 4.560257 4.024796 1.103830 5.742662 4.606327 5.665880 5.354371 7.103201 4.865994 7.495560 9.008732 2.946577 2.358778 2.979558 3.630332 4.545634 4.594746 4.898912 5.412630 4.256851 3.715513 5.015352 0.000000 2.981367 2.116149 2.588688 3.444945 4.325685 2.669984 2.218885 3.014288 4.133318 2.686462 1.111167 4.479924 3.318070 4.735886 3.907008 6.174284 3.597183 6.864544 8.331437 2.871799 3.004082 2.402648 3.675909 3.821549 4.588419 4.404790 4.793770 2.987752 2.081357 3.679447 1.792366 0.000000 6.262949 6.312980 4.553445 6.923273 7.143210 6.357328 6.757234 6.130289 7.721801 5.423818 5.820813 1.110603 2.182103 2.182881 2.816329 2.817248 4.250056 4.262827 5.286141 7.304959 7.548832 5.299837 7.078647 6.139101 8.487172 8.037982 7.804353 5.897365 4.368780 5.665984 6.191675 4.729649 0.000000 6.640298 6.605945 5.027110 7.641587 7.181119 7.518214 7.598107 7.365747 8.959167 6.681744 6.389527 1.110218 2.180166 2.179338 2.813493 2.818429 4.244847 4.256739 5.286095 8.101025 8.369451 6.432647 8.229909 7.561003 9.656677 9.207972 9.196184 7.001435 5.595012 7.113457 6.614671 5.409004 1.775005 0.000000 4.090074 3.813102 2.677178 4.904957 5.085663 4.520876 4.501203 4.547661 5.996603 3.882166 3.360235 2.182408 1.109181 2.815264 2.171138 4.257777 2.801828 5.286413 6.690006 5.043206 5.299004 3.679704 5.402530 4.968240 6.635516 6.255691 6.386114 4.233577 2.813247 4.562645 3.749289 2.327981 2.538748 3.097203 0.000000 4.653460 4.283112 3.428680 5.880760 5.146157 6.045498 5.686256 6.109611 7.523947 5.506638 4.270124 2.181273 1.109967 2.805934 2.177368 4.252499 2.804166 5.273504 6.682574 6.141720 6.412992 5.176599 6.838745 6.643519 8.077438 7.703465 8.028260 5.675270 4.488852 6.272222 4.410492 3.508027 3.098197 2.538784 1.774908 0.000000 6.927092 6.209884 5.665354 7.931518 7.619439 7.095224 6.989123 6.588796 8.610121 6.764152 5.704981 2.178776 2.805186 1.110117 4.246338 2.179755 5.269630 2.806005 4.248776 7.739970 7.474213 5.507703 7.195797 6.951875 9.057626 9.075865 8.938215 7.291109 5.703670 7.313558 5.513027 4.874537 3.096518 2.531474 3.138703 2.574389 0.000000 6.561979 5.889624 5.247271 7.237941 7.580177 5.843890 6.055797 5.162233 7.307541 5.520807 5.050619 2.181251 2.805062 1.111483 4.249745 2.179686 5.273275 2.812357 4.249150 6.895071 6.532350 4.118318 5.834343 5.364121 7.791090 7.880801 7.493254 6.235038 4.502950 5.912362 4.986299 4.099054 2.542281 3.096116 2.584183 3.123495 1.775475 0.000000 4.919959 5.464650 3.387415 6.046422 5.131450 7.028972 6.912615 7.410956 8.332242 5.992992 5.748939 2.825084 2.181651 4.261820 1.110359 5.304994 2.151050 6.704996 7.844939 7.068053 7.865926 6.677164 8.334252 7.733482 9.116861 8.269883 8.711683 5.891123 5.062356 6.574794 6.271893 4.939621 3.156216 2.599587 3.090584 2.529537 4.443579 4.793631 0.000000 4.403630 5.117529 2.636393 5.112353 5.084510 5.775944 5.984867 6.190592 6.988998 4.549748 5.120109 2.823762 2.187107 4.266889 1.108399 5.304789 2.162027 6.711916 7.846080 6.147363 6.996387 5.601151 7.207316 6.353820 7.873684 6.947097 7.229419 4.524599 3.663402 4.971314 5.836444 4.194103 2.601853 3.144272 2.536376 3.098464 4.794388 4.460707 1.780548 0.000000 8.503473 8.167240 6.918077 9.108797 9.457272 7.790743 8.286642 7.075871 9.143340 7.172459 7.398784 2.822691 4.260443 2.182122 5.299264 1.110456 6.696042 2.181031 2.801996 9.060603 8.839218 6.168753 7.838423 6.948344 9.757169 9.703216 9.098513 7.898564 6.171605 7.268852 7.467592 6.356421 2.596824 3.150864 4.453128 4.792701 3.096814 2.535226 5.498922 5.198596 0.000000 8.784652 8.399483 7.235606 9.665534 9.484698 8.767413 8.990632 8.175292 10.213277 8.165359 7.859306 2.814254 4.255618 2.179937 5.289733 1.110056 6.687412 2.179530 2.807548 9.717576 9.556752 7.171837 8.899605 8.236063 10.795188 10.694633 10.319823 8.752764 7.092348 8.444970 7.829725 6.880761 3.133938 2.589251 4.792831 4.450830 2.538054 3.095582 5.188765 5.480053 1.775272 0.000000 2.883967 3.319755 2.132074 4.376048 2.822206 5.958319 5.342546 6.631286 7.191461 5.271463 4.094619 4.259432 2.807516 5.274334 2.192383 6.693735 1.108338 7.814498 9.201481 5.315493 6.245489 6.005938 7.374191 7.259131 7.808558 6.997705 7.851920 4.916054 4.555287 6.171658 4.616670 3.713415 4.795205 4.468592 3.102358 2.578493 5.152599 5.436198 2.553206 3.095508 7.053309 6.832300 0.000000 3.119369 4.325467 2.114859 4.219042 3.057143 6.248309 5.944542 7.104394 7.295805 5.202866 5.036882 4.767948 3.533904 6.087041 2.190485 7.352921 1.106694 8.660238 9.929478 5.726046 6.983799 6.646715 7.982634 7.540124 8.090199 6.938848 7.815713 4.664837 4.615642 5.912530 5.817760 4.558178 4.945549 4.903520 3.836468 3.792797 6.236478 6.270455 2.454110 2.532598 7.477723 7.442621 1.790702 0.000000 9.359866 8.486533 8.109499 10.225386 10.143954 8.801070 8.867640 7.925385 10.246830 8.634105 7.753256 4.250878 5.274362 2.809742 6.683174 2.177797 7.810046 1.109191 2.182022 9.765957 9.156861 6.868257 8.371276 8.116078 10.589868 10.897072 10.426056 9.352824 7.633408 9.001868 7.386000 6.963909 4.790652 4.439244 5.464778 5.150651 2.576294 3.138398 6.814426 7.053608 3.093989 2.529757 7.728703 8.760405 0.000000 9.088349 8.246304 7.821077 9.693019 10.110385 7.819580 8.142427 6.775962 9.172232 7.695012 7.275000 4.253980 5.272879 2.805982 6.687162 2.179077 7.812139 1.109859 2.181842 9.102482 8.393613 5.802630 7.222221 6.797771 9.519845 9.917705 9.211412 8.551985 6.779756 7.903503 6.988424 6.436274 4.457602 4.788067 5.162368 5.441821 3.120284 2.578231 7.051188 6.835145 2.538666 3.093927 7.918231 8.785974 1.774616 0.000000 10.916563 10.355925 9.421187 11.480663 11.902335 9.728770 10.263411 8.727364 11.012236 9.338013 9.447323 5.325860 6.725201 4.283362 7.873620 2.844898 9.241013 2.198158 1.106563 11.159392 10.625344 7.849480 9.292379 8.514176 11.490446 11.723335 10.879217 10.186518 8.414506 9.343870 9.316278 8.490913 5.212839 5.512152 6.847443 7.071388 4.812229 4.468194 8.018194 7.814523 2.616036 3.171983 9.500767 10.060421 3.108399 2.548229 0.000000 11.145485 10.549757 9.663954 11.936705 11.931583 10.538805 10.851459 9.652485 11.927673 10.130822 9.822876 5.323992 6.726948 4.286295 7.870881 2.844392 9.239864 2.197815 1.106392 11.710432 11.241831 8.671881 10.216477 9.605953 12.396903 12.567942 11.931471 10.871994 9.120833 10.295442 9.620139 8.900280 5.502679 5.210870 7.080083 6.849017 4.476989 4.815537 7.810258 8.008135 3.161265 2.621675 9.343035 10.038644 2.548226 3.108197 1.785204 0.000000 11.482561 10.671445 10.136118 12.157456 12.403505 10.330322 10.670447 9.246157 11.655223 10.155723 9.767387 6.104372 7.359106 4.781502 8.676169 3.541493 9.935559 2.205231 1.105710 11.628788 10.897683 8.305380 9.650482 9.184375 11.996060 12.416383 11.629793 11.008701 9.227372 10.291625 9.436784 8.929088 6.277033 6.273228 7.467980 7.456580 4.935263 4.938684 8.809956 8.815178 3.820033 3.822959 10.009903 10.840001 2.530607 2.530653 1.787833 1.786891 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H30NO4P</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="-2.870544"
                                 y3="-1.456361"
                                 z3="0.257417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.256125"
                                 y3="-0.565184"
                                 z3="1.730084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.324517"
                                 y3="-1.52595"
                                 z3="-0.636035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.762547"
                                 y3="-0.384058"
                                 z3="-0.573929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.343911"
                                 y3="-2.891498"
                                 z3="0.752858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.156842"
                                 y3="2.534664"
                                 z3="-0.327701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.583851"
                                 y3="1.77887"
                                 z3="0.968214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.989067"
                                 y3="3.456064"
                                 z3="-0.024254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.364192"
                                 y3="3.348239"
                                 z3="-0.77844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.788974"
                                 y3="1.579916"
                                 z3="-1.474636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.586207"
                                 y3="0.702603"
                                 z3="1.482824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.102227"
                                 y3="-1.260078"
                                 z3="-0.635981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.668376"
                                 y3="-1.53379"
                                 z3="-0.1307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.892383"
                                 y3="-0.292838"
                                 z3="0.274763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.872611"
                                 y3="-2.503954"
                                 z3="-1.030542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.32769"
                                 y3="-0.006994"
                                 z3="-0.221529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.549535"
                                 y3="-2.783792"
                                 z3="-0.530559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.114516"
                                 y3="0.95151"
                                 z3="0.701754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.544866"
                                 y3="1.239819"
                                 z3="0.196742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.523225"
                                 y3="1.259282"
                                 z3="0.703631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.760803"
                                 y3="2.577456"
                                 z3="1.711435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.152127"
                                 y3="2.853358"
                                 z3="0.35893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.29374"
                                 y3="4.194905"
                                 z3="0.734318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.681212"
                                 y3="3.969954"
                                 z3="-0.9487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.703888"
                                 y3="3.986753"
                                 z3="0.052256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.158629"
                                 y3="2.640888"
                                 z3="-1.060274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.08319"
                                 y3="3.969682"
                                 z3="-1.643672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.597015"
                                 y3="0.821571"
                                 z3="-1.546424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.853699"
                                 y3="1.051929"
                                 z3="-1.241025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.672283"
                                 y3="2.18786"
                                 z3="-2.38719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.171591"
                                 y3="1.003584"
                                 z3="2.460548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.738508"
                                 y3="0.561438"
                                 z3="0.778429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.058556"
                                 y3="-0.845545"
                                 z3="-1.665396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.653784"
                                 y3="-2.220466"
                                 z3="-0.713587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.111429"
                                 y3="-0.577293"
                                 z3="-0.058542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.712428"
                                 y3="-1.945471"
                                 z3="0.899156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.937129"
                                 y3="-0.713907"
                                 z3="1.30095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.337685"
                                 y3="0.666636"
                                 z3="0.359102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.408461"
                                 y3="-3.474454"
                                 z3="-1.092922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.815999"
                                 y3="-2.103649"
                                 z3="-2.062578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.285671"
                                 y3="0.421991"
                                 z3="-1.244915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.881934"
                                 y3="-0.964664"
                                 z3="-0.310438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.542152"
                                 y3="-3.137746"
                                 z3="0.519715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.043601"
                                 y3="-3.558846"
                                 z3="-1.146969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.161157"
                                 y3="0.516724"
                                 z3="1.721112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.555793"
                                 y3="1.905708"
                                 z3="0.797252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.524402"
                                 y3="1.702952"
                                 z3="-0.808032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="8.133852"
                                 y3="0.306229"
                                 z3="0.121855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="8.085174"
                                 y3="1.925978"
                                 z3="0.874864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 30 N 1 O 4 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">265.11716099999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H30NO4P/c1-5-6-7-8-9-10-12-17-19(15,16)18-13-11-14(2,3)4/h5-13H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,8,9,10,18,16,14,12,13,15,7,17,11,6,4,5,3,2,1/E:(2,3,4)(15,16)/CRV:14.4,15.1,16.1,19.4/rA:49P4OOO1O1N4CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s6;s6;s2s7;;s12;s12;s13;s14;s3s15;s16;s18;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3870673 0.1397886 0.1126435</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= 15931 NPrTT= 77516 LenC2= 13427 LenP2D= 40255.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 258 RedAO= T EigKep= 1.73D-03 NBF= 258</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 249 249 249 249 249 MxSgAt= 49 MxSgA2= 49.</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">-1208.27465310635</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.13431115468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.140341951663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.33900055277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.204689398083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.60072088598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.261720333214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.92187661627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.321155730288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.99533691754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073460301273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1209.00693682773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011599910187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1209.01530904934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008372221612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1209.01578171439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000472665055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1209.01579848870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016774309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1209.01580295248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004463771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1209.01578903922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013913259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1209.01578777876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001260455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1209.01578965707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001878308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1209.01578968272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1209.01578977278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1209.01578978006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1209.01578978030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1209.01578978040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1209.01578978043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1209.01578978</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.203464707130e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.297855615119e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.154614246392e+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=567072898.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221872 IEndB=      221872 NGot=   939524096 MDV=   381138059</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   381138059 LenY=   381071054</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  33411 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    49.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     50 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=1111111111111111111111111111111111111111111111111</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= 939523344 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=566865264.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 2.16D+02 3.75D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 147 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 6.70D+01 2.03D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 1.78D-01 7.40D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">146 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 2.71D-05 4.48D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 1.56D-09 2.98D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 1.26D-13 5.12D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 658 with 150 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 187.39 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">203.079 5.617 202.693 -1.774 -0.129 156.383</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">290.781 6.025 332.938 -0.807 -16.563 282.094</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">PT4272.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-21T22:31:39.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="81">-76.44507 -18.74462 -18.74004 -18.69249 -18.68823 -14.16244 -9.99458 -9.98746 -9.96670 -9.96019 -9.95203 -9.91859 -9.89062 -9.88783 -9.88720 -9.88523 -9.88209 -9.88178 -9.88133 -6.41437 -4.63094 -4.63060 -4.62999 -0.96243 -0.91703 -0.88103 -0.83465 -0.80582 -0.72726 -0.72559 -0.71714 -0.70288 -0.70237 -0.66629 -0.62621 -0.62001 -0.57356 -0.56842 -0.52494 -0.51225 -0.50976 -0.50639 -0.50395 -0.49328 -0.47364 -0.44478 -0.43571 -0.42791 -0.41934 -0.40912 -0.40352 -0.40159 -0.39735 -0.38874 -0.38524 -0.37940 -0.37423 -0.37033 -0.36724 -0.35999 -0.35499 -0.34510 -0.33695 -0.32128 -0.31767 -0.31058 -0.29591 -0.29236 -0.28581 -0.27772 -0.27704 -0.27344 -0.26926 -0.26451 -0.25195 -0.21759 -0.20739 -0.19933 -0.19026 -0.18145 -0.17642</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="177">-0.01859 -0.00190 0.02597 0.02869 0.03138 0.04220 0.04855 0.06401 0.07904 0.08354 0.08661 0.08756 0.09181 0.09690 0.09930 0.10314 0.10754 0.11580 0.12051 0.12427 0.12665 0.13909 0.13985 0.14196 0.14667 0.14972 0.15649 0.16075 0.17189 0.17316 0.17505 0.17756 0.18104 0.18793 0.19309 0.19601 0.20080 0.20208 0.20595 0.21304 0.21961 0.22524 0.22586 0.22884 0.23704 0.23814 0.24548 0.25192 0.25588 0.25897 0.26051 0.26487 0.27354 0.27783 0.28101 0.28467 0.29809 0.30322 0.30735 0.31137 0.31579 0.31906 0.32044 0.32929 0.34268 0.34936 0.35283 0.35888 0.36568 0.37742 0.39006 0.39737 0.40746 0.41714 0.41966 0.42462 0.43715 0.44560 0.46726 0.47032 0.48756 0.49932 0.50752 0.52006 0.52872 0.54031 0.54457 0.57399 0.58520 0.59423 0.60656 0.63197 0.64530 0.65002 0.70941 0.71491 0.73891 0.78010 0.78557 0.81241 0.83977 0.84296 0.85052 0.86532 0.87141 0.88302 0.88727 0.89745 0.91735 0.92961 0.95874 0.96110 0.96636 0.97750 0.98243 0.98951 0.99802 1.00674 1.01169 1.01908 1.02225 1.03519 1.04971 1.06845 1.07117 1.07943 1.08192 1.09459 1.10172 1.12126 1.13560 1.13960 1.14939 1.15377 1.15968 1.16674 1.17045 1.18300 1.20074 1.22624 1.22849 1.26149 1.27189 1.30662 1.31677 1.35376 1.39249 1.42222 1.47614 1.54151 1.55360 1.61354 1.67614 1.82434 4.68820 4.71699 4.82759 6.28780 22.43230 22.48212 22.51678 22.52405 22.54862 22.57121 22.58525 22.61095 22.62324 22.64885 22.67000 22.68746 22.70196 31.40785 41.48723 41.50032 41.57291 41.62407 166.63992</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="49">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="49">P O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="49">1.333569 -0.473734 -0.568322 -0.754370 -0.652561 -0.113148 -0.352055 -0.556264 -0.559253 -0.583552 -0.301323 -0.371430 -0.346873 -0.368027 -0.391979 -0.352574 -0.255591 -0.354851 -0.695455 0.345152 0.222505 0.270398 0.245764 0.247867 0.244784 0.305413 0.237612 0.367090 0.258359 0.209939 0.232302 0.192595 0.186071 0.190333 0.177987 0.194549 0.194483 0.171727 0.191259 0.202636 0.184830 0.191709 0.212692 0.219163 0.197788 0.187527 0.208096 0.212440 0.214722</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">P O O O O N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">1.333569 -0.473734 -0.568322 -0.754370 -0.652561 -0.113148 0.215602 0.207764 0.228556 0.251836 0.123575 0.004975 0.025664 -0.001817 0.001916 0.023965 0.176264 0.030464 -0.060197</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.08344448e+00 5.34657059e+00 -8.37903069e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.03078989e+02 5.61715803e+00 2.02693106e+02 -1.77397306e+00 -1.29140295e-01 1.56383219e+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">-5.9387 -0.0016 0.0009 0.0014 5.6858 9.0863 13.3864 16.4822 28.9723</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="141">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="141">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="141">11.8310 15.6803 28.7384 39.7649 47.7125 56.7281 63.4258 81.2215 98.0736 112.9147 132.6482 136.1382 142.6278 159.8441 182.2180 197.0469 208.8958 220.1374 226.5846 231.1226 263.4216 281.9058 286.1344 292.0381 308.1268 330.5613 337.5257 351.8136 370.3980 376.6572 414.8097 421.3030 435.1727 457.4785 476.4054 497.1189 505.6570 539.1153 621.4914 701.8394 719.2568 727.4417 755.3703 810.8861 823.3604 857.1469 866.0252 869.4958 879.4530 892.7754 921.3361 933.0902 957.4314 991.8700 995.6940 1000.1919 1013.0918 1027.8146 1048.8656 1051.7927 1055.7534 1065.7845 1076.7875 1080.2352 1088.8089 1113.0273 1120.8305 1125.7709 1139.1194 1189.4968 1199.7372 1201.8885 1220.3572 1228.3711 1239.2390 1241.9274 1256.1271 1268.9215 1275.9744 1277.8169 1289.1574 1292.0647 1313.3966 1318.0851 1341.6595 1345.4683 1352.2666 1358.2128 1363.4759 1388.6953 1389.7656 1408.3700 1423.3542 1424.5432 1438.4202 1447.3937 1455.7786 1460.5324 1461.0995 1466.8014 1467.5448 1470.8874 1474.5859 1474.9386 1477.2347 1477.3133 1482.7467 1484.8810 1488.5701 1489.4078 1512.4765 2903.1223 2943.7735 2949.9236 2954.4029 2956.2341 2959.9717 2964.4793 2967.9475 2971.4681 2979.1924 2981.6681 2981.9435 2991.7548 3002.4698 3013.7054 3016.4451 3016.6744 3030.2340 3038.3376 3046.5202 3047.0480 3068.0490 3069.9152 3072.4587 3077.1955 3126.0655 3131.1107 3136.8021 3142.6508 3143.3567</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="141">4.3788 4.0639 3.8115 1.8642 3.1115 2.4401 4.1592 2.4527 2.3057 2.8908 2.4598 2.9681 2.5961 5.0148 3.9709 2.5224 3.0233 1.4279 2.7152 1.1144 3.6186 1.5536 1.3574 3.4458 1.5254 3.1868 3.5913 4.8095 2.6808 2.8476 4.5073 3.6296 2.4000 2.8490 2.8969 3.6919 3.3190 8.3795 4.4673 3.2519 1.0666 1.1098 1.2214 1.3514 2.1326 4.1780 5.2905 1.7674 2.0218 1.8970 2.7835 1.5594 2.9543 2.6703 3.3942 1.4611 3.3360 3.6656 1.2678 1.4971 2.1767 2.7433 6.7535 2.1120 2.1228 1.4203 2.4918 1.4665 1.8066 1.6675 1.4860 1.2460 1.6936 1.3491 1.2780 1.2472 1.6730 1.2630 1.1670 1.0803 1.0938 1.1243 1.3543 1.2782 1.1850 1.4904 1.7191 1.6294 1.2992 1.2172 1.1489 1.1038 1.1421 1.1269 1.0712 1.0822 1.1117 1.0710 1.0774 1.0851 1.0908 1.0493 1.0725 1.0590 1.0454 1.0700 1.0841 1.0711 1.0845 1.0586 1.0528 1.0559 1.0599 1.0590 1.0594 1.0658 1.0593 1.0601 1.0594 1.0362 1.0595 1.0603 1.0941 1.0983 1.1002 1.0318 1.1021 1.0326 1.1040 1.1056 1.1044 1.0981 1.1005 1.0994 1.0959 1.0950 1.1046 1.1039 1.1036 1.1052 1.1029</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="141">0.0004 0.0006 0.0019 0.0017 0.0042 0.0046 0.0099 0.0095 0.0131 0.0217 0.0255 0.0324 0.0311 0.0755 0.0777 0.0577 0.0777 0.0408 0.0821 0.0351 0.1479 0.0727 0.0655 0.1731 0.0853 0.2052 0.2411 0.3507 0.2167 0.2380 0.4569 0.3796 0.2678 0.3513 0.3874 0.5376 0.5000 1.4349 1.0166 0.9438 0.3251 0.3460 0.4106 0.5235 0.8518 1.8085 2.3378 0.7872 0.9213 0.8909 1.3921 0.7999 1.5956 1.5478 1.9826 0.8612 2.0173 2.2815 0.8218 0.9758 1.4295 1.8359 4.6136 1.4520 1.4827 1.0367 1.8443 1.0950 1.3812 1.3900 1.2602 1.0604 1.4860 1.1994 1.1563 1.1334 1.5553 1.1982 1.1194 1.0393 1.0710 1.1059 1.3765 1.3084 1.2568 1.5896 1.8521 1.7709 1.4230 1.3830 1.3074 1.2900 1.3632 1.3474 1.3059 1.3357 1.3881 1.3460 1.3552 1.3755 1.3841 1.3375 1.3740 1.3574 1.3441 1.3758 1.4043 1.3915 1.4159 1.3836 1.4190 5.2433 5.4116 5.4296 5.4481 5.4879 5.4684 5.4892 5.4980 5.3904 5.5405 5.5538 5.7319 5.7917 5.8433 5.5215 5.9084 5.5366 5.9725 6.0132 6.0393 6.0068 6.1035 6.1045 6.0950 6.1090 6.3602 6.3763 6.3982 6.4308 6.4203</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="141">5.7999 3.1721 1.8969 0.2893 2.4965 0.4699 2.1067 1.1247 2.1666 3.9767 4.8679 1.7099 0.1921 3.9582 9.5669 1.3238 0.0892 3.2164 1.7215 0.0069 1.0623 4.2826 3.5832 3.7681 3.5293 8.3824 1.8563 12.2096 6.3304 4.2347 23.3280 11.1573 8.9081 0.7116 13.6213 30.6496 22.0393 157.4262 116.6576 5.5111 10.7748 2.9311 5.0139 9.8223 12.4027 50.3949 124.5795 0.3810 72.1682 10.1149 30.6528 48.7173 45.9119 38.4918 26.5986 1.9688 2.5340 14.4325 4.2381 16.8519 29.7120 27.2507 177.4925 6.4754 8.7523 0.6217 10.6974 3.0730 8.5945 0.1059 4.1893 7.1873 1.8211 1.7754 0.1827 3.5099 1.0325 0.3621 2.9005 0.1732 2.3727 0.0563 0.1348 2.3452 3.2061 0.4264 0.9620 0.6247 16.0919 11.2282 9.5966 28.0136 5.6145 15.2236 2.6696 5.8913 22.9180 0.6800 0.6489 8.0474 27.4857 1.2810 3.2371 3.1336 11.7526 6.4369 11.0498 51.3243 8.3272 47.6156 88.4245 165.0527 5.6056 1.2904 7.7088 77.8282 7.9939 62.4696 127.2046 40.7383 76.3371 62.5892 3.6277 2.3434 1.1156 5.8008 1.5603 27.9754 12.6788 116.7374 99.3032 51.6114 93.6655 53.4801 14.6641 4.0617 1.5285 18.8513 1.4475 7.8343 11.3309</array>
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H30NO4P/c1-5-6-7-8-9-10-12-17-19(15,16)18-13-11-14(2,3)4/h5-13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,8,9,10,18,16,14,12,13,15,7,17,11,6,4,5,3,2,1/E:(2,3,4)(15,16)/CRV:14.4,15.1,16.1,19.4/rA:49P4OOO1O1N4CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s6;s6;s2s7;;s12;s12;s13;s14;s3s15;s16;s18;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
