<?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">000281217</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="-3.21949"
                        y3="0.30889"
                        z3="0.21632"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.42944"
                        y3="0.5258"
                        z3="-1.41937"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.80847"
                        y3="1.88233"
                        z3="0.56576"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.40114"
                        y3="-0.21089"
                        z3="0.92987"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.94754"
                        y3="-1.66996"
                        z3="-0.45238"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.37634"
                        y3="0.28679"
                        z3="0.05424"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.94935"
                        y3="-0.42126"
                        z3="0.36922"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.57325"
                        y3="-0.56022"
                        z3="0.46936"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.15047"
                        y3="0.41904"
                        z3="-0.08488"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.47747"
                        y3="-0.28225"
                        z3="0.23362"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.67932"
                        y3="0.55781"
                        z3="-0.22146"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.00338"
                        y3="-0.13465"
                        z3="0.09293"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.40749"
                        y3="1.26907"
                        z3="0.58095"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.41766"
                        y3="0.54348"
                        z3="-1.02619"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.02128"
                        y3="-0.61951"
                        z3="1.45666"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.9791"
                        y3="-1.41284"
                        z3="-0.12031"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.46572"
                        y3="-0.89264"
                        z3="1.53125"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.08246"
                        y3="0.62059"
                        z3="-1.17155"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.12258"
                        y3="1.41167"
                        z3="0.40611"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.50898"
                        y3="-1.27504"
                        z3="-0.25466"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.54998"
                        y3="-0.47978"
                        z3="1.32056"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.6518"
                        y3="1.55089"
                        z3="0.26874"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.61055"
                        y3="0.75617"
                        z3="-1.30905"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.30693"
                        y3="-1.71767"
                        z3="-1.24669"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.88124"
                        y3="-2.57336"
                        z3="0.01755"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.85491"
                        y3="0.47261"
                        z3="-0.23453"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.12199"
                        y3="-0.31128"
                        z3="1.16808"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.08151"
                        y3="-1.10564"
                        z3="-0.40907"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.77436"
                        y3="-0.25879"
                        z3="-1.9188"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.52555"
                        y3="2.55663"
                        z3="0.46102"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
               </bondArray>
               <formula concise="C7H18NO3P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">177.05356099999995</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/C7H18NO3P/c1-2-3-4-5-6-7(8)12(9,10)11/h7,9-10H,2-6,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,10,9,7,6,8,5,2,3,4,1/E:(9,10)/CRV:11.1,12.4/rA:30P4OOO1NCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s1s5s6;s7;s9;s10;s11;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s5;s5;s12;s12;s12;s2;s3;/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-9811.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=000281217.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">000281217</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">31 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">1 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 1 1 2 3 5 5 5 6 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">2 3 4 8 29 30 8 24 25 7 8 13 14 9 15 16 17 10 18 19 11 20 21 12 22 23 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.6633 1.6634 1.475 1.8787 0.992 0.9899 1.4904 1.0216 1.0205 1.5356 1.5239 1.115 1.1113 1.5346 1.1077 1.1062 1.1179 1.5343 1.1073 1.1078 1.5353 1.1068 1.1071 1.5269 1.1078 1.1077 1.096 1.096 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">2 2 2 3 3 4 1 1 8 8 24 7 7 7 8 8 13 6 6 6 9 9 15 1 1 1 5 5 6 7 7 7 10 10 18 9 9 9 11 11 20 10 10 10 12 12 22 11 11 11 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 1 1 1 1 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">3 4 8 4 8 8 29 30 24 25 25 8 13 14 13 14 14 9 15 16 15 16 16 5 6 17 6 17 17 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">96.5701 114.8702 107.661 115.4467 101.1151 118.2828 115.8401 116.3049 110.9878 110.9815 106.0198 111.4634 109.4769 109.7569 109.8179 111.3472 104.7581 111.2556 109.8737 110.2275 109.7352 109.8057 105.7986 92.3553 113.2302 110.4746 116.2725 112.9676 110.3946 111.4215 109.9984 109.8652 109.878 109.8357 105.6834 111.4328 110.0614 109.9979 109.7395 109.7153 105.7364 111.693 109.8697 109.9017 109.6923 109.7074 105.8071 111.1585 111.6487 111.6742 107.3563 107.3784 107.3897</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="75">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">3 4 8 2 4 8 2 2 2 3 3 3 4 4 4 24 24 24 25 25 25 8 8 8 13 13 13 14 14 14 7 7 7 13 13 13 14 14 14 6 6 6 15 15 15 16 16 16 7 7 7 18 18 18 19 19 19 9 9 9 20 20 20 21 21 21 10 10 10 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 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 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">2 2 2 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">29 29 29 30 30 30 5 6 17 5 6 17 5 6 17 1 6 17 1 6 17 9 15 16 9 15 16 9 15 16 1 5 17 1 5 17 1 5 17 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 26 27 28 26 27 28 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">-174.5182 -52.5053 81.5761 67.9016 -53.6745 177.4046 -54.3234 65.6604 -169.9327 -154.9802 -34.9964 89.4104 77.9378 -162.0784 -37.6715 118.958 1.536 -127.6099 -123.4169 119.1611 -9.9847 178.4746 -59.7981 56.4155 -59.8264 61.9009 178.1146 54.638 176.3653 -67.4211 175.9934 -78.8324 51.5431 54.4922 159.6664 -69.9581 -61.0748 44.0994 174.4749 179.7516 -58.1435 57.7921 57.9437 -179.9514 -64.0157 -57.9452 64.1597 -179.9046 179.9614 57.9812 -58.1328 57.787 -64.1933 179.6927 -58.0621 179.9577 63.8437 179.9903 58.027 -58.0051 -57.8435 -179.8068 64.1611 57.9211 -64.0422 179.9257 -179.9477 -60.0948 60.1541 -57.8824 61.9705 -177.7806 57.936 177.7888 -61.9622</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">167</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 6328 NPrTT= 30686 LenC2= 5571 LenP2D= 17892.</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= 164 RedAO= T EigKep= 1.63D-03 NBF= 164</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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 25 out of a maximum of 167</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="84">0.00126 0.00256 0.00291 0.00299 0.00302 0.00314 0.00410 0.00440 0.00504 0.00589 0.01595 0.03417 0.03443 0.03482 0.03508 0.03552 0.03696 0.04264 0.04772 0.04779 0.04800 0.04818 0.04856 0.05484 0.05554 0.05561 0.06178 0.06464 0.08243 0.08299 0.08389 0.08401 0.08421 0.10624 0.11863 0.12132 0.12233 0.12251 0.12265 0.12284 0.12637 0.13380 0.14699 0.15933 0.16003 0.16006 0.16122 0.16715 0.17369 0.18578 0.19212 0.21901 0.21905 0.21912 0.21934 0.22729 0.28926 0.28975 0.29017 0.29467 0.29943 0.30165 0.31993 0.32143 0.32486 0.32835 0.32841 0.32848 0.32857 0.32896 0.32913 0.32953 0.33038 0.34111 0.34136 0.34149 0.36531 0.40105 0.41622 0.44248 0.49392 0.49868 0.53058 0.69143</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.02327180D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00062711 0.00000027</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000029 0.00000017</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="157">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="157">3.30697 3.30540 3.02474 3.66784 1.87351 1.87496 2.72381 1.93276 1.93070 2.92155 2.91440 2.09047 2.09409 2.92010 2.09803 2.09167 2.08894 2.92031 2.09793 2.09798 2.92120 2.09803 2.09809 2.91776 2.09626 2.09622 2.08933 2.09099 2.09108 1.84277 1.95548 1.72926 1.97176 1.81161 2.12048 1.98279 1.98099 2.01372 2.04811 1.99533 1.95130 1.91548 1.92527 1.90348 1.90322 1.86283 1.95967 1.90691 1.90875 1.90563 1.92010 1.86006 1.93357 1.91692 1.79218 1.97462 1.91631 1.92172 1.97308 1.90833 1.91104 1.90702 1.90659 1.85397 1.97683 1.90894 1.90830 1.90630 1.90543 1.85402 1.97188 1.90475 1.90526 1.91190 1.91206 1.85427 1.94670 1.93708 1.93742 1.88126 1.88096 1.87761 -1.71677 0.43646 2.69585 1.79444 -0.34844 -2.67850 -1.14224 1.05180 3.09581 -3.03809 -0.84405 1.19996 1.00326 -3.08588 -1.04187 1.19827 -0.96306 -3.11756 -1.23367 2.88819 0.73368 3.09760 -1.06872 0.96107 -1.07106 1.04580 3.07560 0.97666 3.09352 -1.15987 2.93326 -1.17950 0.97203 0.81180 2.98223 -1.14943 -1.21630 0.95413 3.10565 3.11945 -1.03513 0.98944 1.00186 3.13046 -1.12815 -1.03364 1.09495 3.11953 3.14111 1.01045 -1.01299 1.01179 -1.11888 3.14087 -1.00957 -3.14023 1.11952 3.13810 1.00665 -1.01306 -1.01295 3.13879 1.11908 1.00741 -1.12404 3.13944 -3.13888 -1.04083 1.04642 -1.01143 1.08661 -3.10932 1.01610 3.11414 -1.08179</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="157">0.00007 -0.00003 -0.00004 0.00003 -0.00003 -0.00001 0.00004 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00004 0.00002 0.00002 0.00006 -0.00009 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 -0.00003 -0.00001 -0.00003 0.00001 -0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="157">0.00013 -0.00006 -0.00009 -0.00020 0.00004 0.00000 0.00006 0.00006 0.00004 -0.00004 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00003 -0.00004 0.00028 0.00025 0.00032 -0.00075 -0.00002 0.00010 -0.00004 -0.00012 -0.00006 0.00003 0.00010 0.00009 -0.00016 -0.00006 0.00000 0.00008 0.00000 -0.00004 -0.00005 0.00002 -0.00001 0.00010 0.00009 -0.00003 -0.00004 -0.00007 -0.00005 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00003 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00057 -0.00027 -0.00101 -0.00130 -0.00141 -0.00087 -0.00050 -0.00041 -0.00044 -0.00070 -0.00061 -0.00064 -0.00076 -0.00068 -0.00071 -0.00012 -0.00029 -0.00014 0.00020 0.00003 0.00018 0.00032 0.00031 0.00027 0.00020 0.00019 0.00016 0.00031 0.00030 0.00026 -0.00005 0.00013 -0.00004 -0.00009 0.00009 -0.00008 0.00004 0.00021 0.00005 0.00044 0.00044 0.00047 0.00042 0.00043 0.00045 0.00046 0.00046 0.00049 0.00034 0.00033 0.00033 0.00032 0.00031 0.00032 0.00032 0.00031 0.00031 -0.00009 -0.00007 -0.00005 -0.00011 -0.00009 -0.00007 -0.00009 -0.00007 -0.00006 0.00007 0.00006 0.00006 0.00005 0.00003 0.00004 0.00005 0.00003 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="157">0.00006 -0.00010 -0.00007 0.00009 -0.00010 -0.00001 0.00014 0.00001 0.00003 -0.00001 -0.00004 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00040 0.00039 0.00002 0.00012 0.00021 -0.00038 0.00024 -0.00001 0.00002 -0.00006 0.00011 0.00006 -0.00013 -0.00002 0.00010 0.00005 -0.00005 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00028 0.00021 -0.00011 0.00013 -0.00007 0.00010 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00003 -0.00004 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00053 0.00064 0.00041 0.00040 0.00013 0.00037 0.00001 0.00013 0.00027 0.00038 0.00050 0.00064 0.00031 0.00043 0.00057 0.00082 0.00066 0.00049 0.00068 0.00053 0.00036 0.00004 0.00005 0.00003 0.00011 0.00012 0.00010 -0.00005 -0.00004 -0.00006 0.00001 -0.00010 -0.00002 0.00007 -0.00004 0.00004 0.00005 -0.00006 0.00002 -0.00032 -0.00030 -0.00031 -0.00032 -0.00030 -0.00032 -0.00030 -0.00028 -0.00030 0.00011 0.00011 0.00012 0.00010 0.00009 0.00010 0.00011 0.00010 0.00011 0.00005 0.00004 0.00003 0.00009 0.00008 0.00007 0.00008 0.00006 0.00006 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="157">0.00020 -0.00016 -0.00016 -0.00011 -0.00006 -0.00002 0.00021 0.00007 0.00008 -0.00005 -0.00002 0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00038 0.00034 0.00030 0.00037 0.00053 -0.00113 0.00022 0.00008 -0.00003 -0.00018 0.00005 0.00009 -0.00003 0.00006 -0.00007 -0.00001 -0.00006 0.00007 0.00000 -0.00002 -0.00004 0.00002 -0.00004 -0.00018 0.00030 -0.00014 0.00009 -0.00014 0.00005 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00037 -0.00061 -0.00089 -0.00128 -0.00050 -0.00049 -0.00028 -0.00017 -0.00032 -0.00011 0.00000 -0.00046 -0.00025 -0.00014 0.00070 0.00037 0.00035 0.00088 0.00056 0.00054 0.00036 0.00035 0.00029 0.00031 0.00031 0.00025 0.00027 0.00026 0.00020 -0.00004 0.00003 -0.00006 -0.00002 0.00005 -0.00004 0.00009 0.00016 0.00007 0.00012 0.00015 0.00015 0.00011 0.00013 0.00014 0.00016 0.00018 0.00019 0.00045 0.00043 0.00045 0.00042 0.00040 0.00041 0.00043 0.00041 0.00042 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="157">3.30717 3.30524 3.02458 3.66773 1.87345 1.87495 2.72401 1.93283 1.93078 2.92149 2.91438 2.09050 2.09410 2.92009 2.09804 2.09168 2.08894 2.92033 2.09792 2.09800 2.92121 2.09803 2.09810 2.91776 2.09627 2.09622 2.08934 2.09101 2.09109 1.84239 1.95582 1.72956 1.97213 1.81214 2.11935 1.98301 1.98107 2.01369 2.04793 1.99538 1.95140 1.91545 1.92534 1.90342 1.90320 1.86278 1.95974 1.90691 1.90873 1.90559 1.92013 1.86002 1.93339 1.91721 1.79204 1.97471 1.91617 1.92177 1.97308 1.90835 1.91104 1.90703 1.90658 1.85397 1.97686 1.90894 1.90827 1.90629 1.90543 1.85402 1.97190 1.90473 1.90527 1.91190 1.91205 1.85427 1.94670 1.93707 1.93743 1.88126 1.88095 1.87761 -1.71680 0.43683 2.69524 1.79354 -0.34972 -2.67900 -1.14273 1.05152 3.09564 -3.03842 -0.84416 1.19995 1.00280 -3.08613 -1.04201 1.19897 -0.96269 -3.11721 -1.23279 2.88875 0.73422 3.09796 -1.06837 0.96137 -1.07074 1.04611 3.07585 0.97692 3.09378 -1.15967 2.93322 -1.17947 0.97197 0.81178 2.98228 -1.14947 -1.21621 0.95429 3.10573 3.11958 -1.03499 0.98960 1.00196 3.13058 -1.12802 -1.03348 1.09514 3.11972 3.14157 1.01089 -1.01254 1.01221 -1.11847 3.14129 -1.00914 -3.13982 1.11994 3.13807 1.00662 -1.01308 -1.01296 3.13877 1.11907 1.00740 -1.12405 3.13944 -3.13883 -1.04079 1.04646 -1.01140 1.08664 -3.10930 1.01613 3.11417 -1.08177</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000087 0.000016 0.002887 0.000627</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">-1.659209e-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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 1 1 2 3 5 5 5 6 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">2 3 4 8 29 30 8 24 25 7 8 13 14 9 15 16 17 10 18 19 11 20 21 12 22 23 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.75 1.7491 1.6006 1.9409 0.9914 0.9922 1.4414 1.0228 1.0217 1.546 1.5422 1.1062 1.1081 1.5453 1.1102 1.1069 1.1054 1.5454 1.1102 1.1102 1.5458 1.1102 1.1103 1.544 1.1093 1.1093 1.1056 1.1065 1.1066</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">2 2 2 3 3 4 1 1 8 8 24 7 7 7 8 8 13 6 6 6 9 9 15 1 1 1 5 5 6 7 7 7 10 10 18 9 9 9 11 11 20 10 10 10 12 12 22 11 11 11 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 1 1 1 1 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">3 4 8 4 8 8 29 30 24 25 25 8 13 14 13 14 14 9 15 16 15 16 16 5 6 17 6 17 17 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">105.5828 112.0409 99.079 112.9738 103.7975 121.4944 113.6054 113.5021 115.3775 117.3481 114.3237 111.8014 109.7487 110.31 109.0616 109.0462 106.7324 112.2808 109.258 109.3636 109.1845 110.0137 106.5734 110.7854 109.8312 102.6843 113.1373 109.7965 110.1064 113.0494 109.339 109.4948 109.2643 109.2398 106.2247 113.2639 109.3742 109.3377 109.2227 109.173 106.2275 112.9803 109.1344 109.1634 109.5437 109.5528 106.2418 111.5374 110.9863 111.0058 107.7882 107.7709 107.5793</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =   -0.0001|-DE/DX =    0.0|-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|-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="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">3 4 8 2 4 8 2 2 2 3 3 3 4 4 4 24 24 24 25 25 25 8 8 8 13 13 13 14 14 14 7 7 7 13 13 13 14 14 14 6 6 6 15 15 15 16 16 16 7 7 7 18 18 18 19 19 19 9 9 9 20 20 20 21 21 21 10 10 10 22 22 22 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 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 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">2 2 2 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">29 29 29 30 30 30 5 6 17 5 6 17 5 6 17 1 6 17 1 6 17 9 15 16 9 15 16 9 15 16 1 5 17 1 5 17 1 5 17 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 26 27 28 26 27 28 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">-98.3637 25.0074 154.4609 102.8136 -19.964 -153.4667 -65.4454 60.264 177.377 -174.07 -48.3606 68.7524 57.4826 -176.808 -59.695 68.6557 -55.1792 -178.6233 -70.684 165.4812 42.037 177.4796 -61.2332 55.0655 -61.3672 59.92 176.2187 55.9585 177.2456 -66.4556 168.0633 -67.5802 55.6931 46.5128 170.8693 -65.8574 -69.689 54.6675 177.9408 178.7315 -59.3088 56.6909 57.4023 179.3619 -64.6384 -59.2234 62.7363 178.736 179.9726 57.8947 -58.0399 57.9711 -64.1068 179.9586 -57.8439 -179.9219 64.1436 179.8001 57.6768 -58.0441 -58.0375 179.8392 64.1183 57.7206 -64.4027 179.8765 -179.8443 -59.6354 59.9554 -57.9509 62.2581 -178.1511 58.2184 178.4274</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.219491"
                                 y3="0.308887"
                                 z3="0.216322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.429443"
                                 y3="0.525798"
                                 z3="-1.419371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.808472"
                                 y3="1.882333"
                                 z3="0.565755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.401138"
                                 y3="-0.210886"
                                 z3="0.929871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.947541"
                                 y3="-1.669956"
                                 z3="-0.452379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.376341"
                                 y3="0.28679"
                                 z3="0.054244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.949352"
                                 y3="-0.42126"
                                 z3="0.369221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.573247"
                                 y3="-0.560215"
                                 z3="0.469355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.150465"
                                 y3="0.419044"
                                 z3="-0.084876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.477467"
                                 y3="-0.282248"
                                 z3="0.233615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.67932"
                                 y3="0.557812"
                                 z3="-0.221456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.003375"
                                 y3="-0.134652"
                                 z3="0.092933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.407485"
                                 y3="1.269065"
                                 z3="0.580945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.417658"
                                 y3="0.543478"
                                 z3="-1.026194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.021277"
                                 y3="-0.619508"
                                 z3="1.45666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.979095"
                                 y3="-1.412835"
                                 z3="-0.120307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.465718"
                                 y3="-0.892644"
                                 z3="1.531252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.082462"
                                 y3="0.620589"
                                 z3="-1.171546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.122585"
                                 y3="1.411666"
                                 z3="0.406105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.508975"
                                 y3="-1.275043"
                                 z3="-0.254661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.54998"
                                 y3="-0.479775"
                                 z3="1.320558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.651799"
                                 y3="1.550885"
                                 z3="0.26874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.610548"
                                 y3="0.756169"
                                 z3="-1.30905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.306932"
                                 y3="-1.71767"
                                 z3="-1.246685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.881242"
                                 y3="-2.573363"
                                 z3="0.017551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.854909"
                                 y3="0.472608"
                                 z3="-0.23453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.121992"
                                 y3="-0.311276"
                                 z3="1.16808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.081506"
                                 y3="-1.105639"
                                 z3="-0.409073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.774356"
                                 y3="-0.258787"
                                 z3="-1.918799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.525545"
                                 y3="2.556635"
                                 z3="0.461019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                        </bondArray>
                        <formula concise="C7H18NO3P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">177.05356099999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H18NO3P/c1-2-3-4-5-6-7(8)12(9,10)11/h7,9-10H,2-6,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,10,9,7,6,8,5,2,3,4,1/E:(9,10)/CRV:11.1,12.4/rA:30P4OOO1NCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s1s5s6;s7;s9;s10;s11;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s5;s5;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2602292 0.2281117 0.2213581</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
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                        <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>
                     </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="164">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="164">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="164">0.74225 1.22731 0.95380 1.02743 1.03477 0.18283 1.83601 1.82908 1.82915 0.16369 0.16633 0.16631 0.63259 0.54536 0.54440 0.26024 0.27975 0.23742 1.13228 0.85957 0.92916 0.94903 1.27502 1.14995 1.04769 0.54080 0.45123 0.35719 1.13225 0.85962 0.92542 0.95063 1.15911 1.02431 1.29711 0.47286 0.31970 0.57296 1.13251 0.85918 0.95415 0.98323 1.09211 1.16809 1.14765 0.37802 0.45576 0.43900 1.15942 0.83099 0.84096 0.78654 1.16421 0.93338 0.95796 0.53515 0.20355 0.20067 1.17426 0.81422 0.72168 0.62029 0.84592 0.90371 0.92317 -0.00062 0.15194 0.21578 1.17429 0.81418 0.72295 0.61385 0.86355 0.88887 0.90948 0.04347 0.15024 0.19800 1.17433 0.81411 0.71070 0.74422 0.88414 0.83002 0.89281 0.13204 0.14166 0.21547 1.17429 0.81421 0.72429 0.61420 0.86424 0.88814 0.90981 0.04542 0.14849 0.19370 1.17430 0.81422 0.72537 0.60552 0.86532 0.88632 0.90858 0.04112 0.14823 0.18926 1.17429 0.81427 0.72476 0.60031 0.86059 0.88979 0.91040 0.04468 0.15273 0.18810 1.17423 0.81433 0.72636 0.67341 0.88871 0.91079 0.91987 0.16290 0.20927 0.22856 0.50377 0.23690 0.50914 0.26762 0.51450 0.28179 0.51630 0.29081 0.50438 0.20733 0.51468 0.28731 0.51394 0.28410 0.51508 0.29436 0.51477 0.29090 0.51469 0.28606 0.51492 0.28752 0.50221 0.20594 0.50381 0.19445 0.51539 0.26424 0.51501 0.27101 0.51514 0.27218 0.46610 0.14052 0.46835 0.13556</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.1208 -1.5372 -1.5985</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-103.9950 -76.0135 -81.9907</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.0991 8.4714 3.3637</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-16.6620 11.3196 5.3424 -2.0991 8.4714 3.3637</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">131.0880 -15.9976 -22.8698 -10.7022 27.0434 -50.8987 15.6748 -14.7731 -3.3777 -11.9678</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6300.5085 -373.4491 -268.6315 -75.9982 234.2258 4.6606 1.8907 54.5399 2.4494 -943.9336 -1011.6162 -127.6736 57.5637 -11.1461 40.8423</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="-3.217708"
                                 y3="0.324357"
                                 z3="0.168682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.163499"
                                 y3="0.552986"
                                 z3="-1.565445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.85458"
                                 y3="1.889283"
                                 z3="0.860523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.626141"
                                 y3="-0.261473"
                                 z3="0.65357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.657852"
                                 y3="-1.960559"
                                 z3="-0.25131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.374062"
                                 y3="0.167385"
                                 z3="-0.087802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.976365"
                                 y3="-0.452207"
                                 z3="0.339536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.570418"
                                 y3="-0.676346"
                                 z3="0.397316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.184202"
                                 y3="0.350568"
                                 z3="-0.193832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.543631"
                                 y3="-0.235833"
                                 z3="0.249146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.755536"
                                 y3="0.563186"
                                 z3="-0.282323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.110028"
                                 y3="-0.025391"
                                 z3="0.168122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.462886"
                                 y3="1.190346"
                                 z3="0.323779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.421925"
                                 y3="0.26203"
                                 z3="-1.190857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.026143"
                                 y3="-0.492963"
                                 z3="1.447901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.029453"
                                 y3="-1.498533"
                                 z3="-0.01758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.519552"
                                 y3="-0.813048"
                                 z3="1.493073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.143221"
                                 y3="0.383109"
                                 z3="-1.302774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.110366"
                                 y3="1.403494"
                                 z3="0.150336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.620423"
                                 y3="-1.288521"
                                 z3="-0.09518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.586219"
                                 y3="-0.268237"
                                 z3="1.358117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.675833"
                                 y3="1.615296"
                                 z3="0.060092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.714041"
                                 y3="0.593557"
                                 z3="-1.390404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.687298"
                                 y3="-1.934345"
                                 z3="-1.273322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.274401"
                                 y3="-2.658022"
                                 z3="0.169701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.95921"
                                 y3="0.565146"
                                 z3="-0.222475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.188131"
                                 y3="-0.040608"
                                 z3="1.271764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.229143"
                                 y3="-1.065685"
                                 z3="-0.189726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.056306"
                                 y3="0.680695"
                                 z3="-1.977144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.654817"
                                 y3="2.366333"
                                 z3="1.201814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                        </bondArray>
                        <formula concise="C7H18NO3P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">177.05356099999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H18NO3P/c1-2-3-4-5-6-7(8)12(9,10)11/h7,9-10H,2-6,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,10,9,7,6,8,5,2,3,4,1/E:(9,10)/CRV:11.1,12.4/rA:30P4OOO1NCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s1s5s6;s7;s9;s10;s11;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s5;s5;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 1.749973 0.000000 1.749142 2.786833 0.000000 1.600624 2.779693 2.794102 0.000000 2.798283 3.211204 4.182058 3.537858 0.000000 2.859501 3.180106 3.164999 4.337480 2.490582 0.000000 4.268782 4.666674 4.519972 5.614542 3.092463 1.546016 0.000000 1.940939 2.810977 2.906214 3.094387 1.441376 1.542235 2.557280 0.000000 5.414124 5.524509 5.372954 6.890099 4.483971 2.567004 1.545250 3.937154 0.000000 6.784983 6.992894 6.769564 8.179816 5.502778 3.952776 2.577953 5.135125 1.545362 0.000000 7.989560 8.022320 7.808873 9.464239 6.892155 5.148521 3.962305 6.481978 2.581627 1.545834 0.000000 9.334291 9.451882 9.192910 10.749732 8.016281 6.492001 5.154226 7.711389 3.960362 2.576285 1.544012 0.000000 2.891892 3.356890 2.548884 4.421452 3.418608 1.106227 2.183958 2.171768 2.824928 4.253437 5.290804 6.686213 0.000000 3.109443 2.782301 3.574063 4.620758 2.711119 1.108143 2.192591 2.172989 2.791737 4.248189 5.265190 6.678012 1.776956 0.000000 4.507181 5.265678 4.591309 5.712518 3.499284 2.180600 1.110231 2.807042 2.178975 2.800157 4.244702 5.263302 2.512844 3.103217 0.000000 4.625581 4.917871 5.228200 5.828079 2.736733 2.179465 1.106864 2.758162 2.187164 2.826065 4.266669 5.293097 3.094135 2.565669 1.777306 0.000000 2.435454 3.731373 3.079775 3.264950 2.092553 2.184619 2.773167 1.105422 4.232900 5.245603 6.665041 7.783726 2.548996 3.092581 2.566136 3.041280 0.000000 5.559514 5.315932 5.650348 7.075806 4.587648 2.803463 2.180937 4.219463 1.110175 2.180067 2.810327 4.250408 3.176334 2.570439 3.095412 2.536292 4.760615 0.000000 5.436290 5.610786 5.038953 6.957434 5.067311 2.785149 2.182975 4.234962 1.110206 2.179772 2.808957 4.247273 2.587883 3.084515 2.540819 3.101343 4.460079 1.775893 0.000000 7.030721 7.181533 7.275814 8.343936 5.323176 4.251544 2.807034 5.249966 2.181531 1.110230 2.179982 2.804097 4.795176 4.466015 3.121587 2.600625 5.400737 2.536681 3.096368 0.000000 6.932485 7.401372 6.810755 8.242529 5.740600 4.238428 2.807612 5.261235 2.181082 1.110261 2.179360 2.800835 4.426349 4.779505 2.571488 3.153288 5.136528 3.096261 2.536052 1.776013 0.000000 7.999145 8.076262 7.577789 9.507955 7.280061 5.255451 4.247202 6.661907 2.805752 2.178141 1.109295 2.181843 5.162998 5.420640 4.437455 4.795628 6.806841 3.128868 2.575777 3.093566 2.533737 0.000000 8.088007 7.879589 8.001850 9.599370 6.958597 5.269458 4.249298 6.656052 2.809077 2.178502 1.109273 2.181944 5.485905 5.150522 4.778817 4.453950 7.010753 2.580907 3.131933 2.532947 3.093386 1.774641 0.000000 3.085979 2.907115 4.531663 3.892070 1.022773 2.747238 3.448644 2.094578 4.623272 5.706617 6.980677 8.155990 3.716667 2.536145 4.104315 3.024493 2.989714 4.477090 5.252640 5.475127 6.124571 7.407252 6.883396 0.000000 3.128005 3.756567 4.635927 3.392382 1.021683 3.414751 3.932168 2.115287 5.391003 6.302603 7.746000 8.788026 4.256203 3.716112 4.149080 3.506414 2.392706 5.561658 5.976827 6.057610 6.439742 8.159597 7.864160 1.717764 0.000000 10.187278 10.211413 9.961762 11.647794 8.979631 7.345286 6.094694 8.641759 4.779913 3.539798 2.204487 1.105626 7.468384 7.450556 6.253882 6.281940 8.759676 4.939021 4.934886 3.820966 3.817049 2.529124 2.530938 9.061668 9.787859 0.000000 9.477331 9.790562 9.255497 10.834179 8.219819 6.704779 5.310458 7.833512 4.281640 2.842049 2.198200 1.106507 6.830077 7.060378 5.184764 5.513612 7.749453 4.813427 4.468915 3.165272 2.613278 2.548963 3.108415 8.490353 8.926357 1.787247 0.000000 9.555296 9.629872 9.609833 10.917652 7.937839 6.718123 5.314899 7.831307 4.285714 2.844862 2.198480 1.106552 7.080722 6.855786 5.484620 5.220515 7.933342 4.475784 4.814231 2.619927 3.164932 3.108511 2.547596 8.037338 8.658810 1.787087 1.785614 0.000000 2.331264 0.991418 3.310163 2.851849 3.963245 4.170375 5.654932 3.695843 6.498702 7.972166 8.974118 10.414177 4.297286 3.741959 6.240168 5.869742 4.550692 6.243194 6.563266 8.145659 8.392415 9.015214 8.790384 3.598054 4.350995 11.154990 10.771452 10.584667 0.000000 2.329826 3.344749 0.992187 2.854717 4.982111 4.154736 5.489585 3.774895 6.332873 7.713397 8.728576 10.106486 3.513163 4.539225 5.490675 6.194069 3.840918 6.619923 5.938855 8.244348 7.707009 8.441998 8.938686 5.337908 5.311774 10.859578 10.133207 10.554990 3.620545 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0363831 0.2230574 0.2154910</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= 158 158 159 159 159 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 6328 NPrTT= 30686 LenC2= 5530 LenP2D= 17714.</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= 164 RedAO= T EigKep= 1.76D-03 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 158 158 158 158 158 MxSgAt= 30 MxSgA2= 30.</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">-897.837177096763</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.821519064730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.015658032033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.217083795889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.395564731159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.275168510963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058084715074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.392851348736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117682837772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.396977904937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004126556202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.397757596565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000779691627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.397782004954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024408389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.397782951543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000946589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.397788833886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005882343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.397788976510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000142624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.397788953070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000023440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.397789004303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.397789005649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.397789005900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.397789005935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.397789005940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-898.397789006</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">8.954335470469e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.835744851226e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.181057679343e+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=93884461.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101266 IEndB=      101266 NGot=   939524096 MDV=   847885616</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   847885616 LenY=   847858279</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=  13530 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.62124972e+00 -6.04776743e-01 -6.28887969e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">15 8 8 8 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.094412102 0.027984705 -0.016061212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004111914 -0.002567024 -0.041155008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003270099 0.038242394 0.009038756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.104144648 -0.049574584 0.061202973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021884338 -0.023105058 0.001119930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004214199 0.005735948 0.002074479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001271932 0.002055355 -0.001083694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016869395 0.011470491 -0.003567017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000261287 -0.004157747 0.002292875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000700664 0.004951054 -0.002254997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000905323 0.000152513 0.000104997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005913443 0.002194294 -0.001197565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001592596 -0.006324256 -0.001096458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002870445 -0.002390475 0.000797045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000038457 0.000949024 0.001466567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001082248 -0.002105747 -0.002155936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004770567 0.002595094 -0.008344079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000066977 -0.000980264 -0.001667381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000143801 0.000271460 0.001563194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000052572 -0.001163752 -0.002018428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000016409 0.000917838 0.001840232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000820750 0.000273163 0.001080729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000898667 -0.000666181 -0.000968601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001795651 0.003656166 -0.009897406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006897311 -0.007808446 0.003544219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005838129 0.003104447 -0.001732309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000174214 -0.000814176 0.006735707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000456455 -0.005960993 -0.003388716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002121101 0.002958490 0.003035020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003211371 0.000106266 0.000692084</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.104144648</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018995843</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">-898.433869280732</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.433887895420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018614687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.433886255130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001640290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.433888238206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001983076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.433888250738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.433888269842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.433888270841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.433888270882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.433888270882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-898.433888271</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.946003943987e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.791989646054e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.159839881562e+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=93884461.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101266 IEndB=      101266 NGot=   939524096 MDV=   847885616</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   847885616 LenY=   847858279</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=  13530 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="164">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="164">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="164">-76.477520 -18.785841 -18.785552 -18.736629 -14.002921 -9.969376 -9.901765 -9.889587 -9.887095 -9.886631 -9.884952 -9.878024 -6.448944 -4.666283 -4.665846 -4.662477 -0.957376 -0.924042 -0.865579 -0.835413 -0.727904 -0.701273 -0.661933 -0.617181 -0.573130 -0.548488 -0.521651 -0.510327 -0.488114 -0.469234 -0.434256 -0.420494 -0.411415 -0.395303 -0.387763 -0.377443 -0.358910 -0.348736 -0.342689 -0.336198 -0.326146 -0.311500 -0.305246 -0.297862 -0.284925 -0.281338 -0.279545 -0.272410 -0.270773 -0.268899 -0.238665 -0.230511 -0.200422 -0.036745 0.008493 0.020883 0.062738 0.067238 0.076930 0.085160 0.089796 0.092233 0.104084 0.110827 0.120914 0.126296 0.147403 0.151683 0.153647 0.168765 0.175775 0.180257 0.180855 0.183833 0.190987 0.196808 0.209972 0.217620 0.230816 0.243945 0.250023 0.258669 0.268715 0.281233 0.305789 0.306611 0.311106 0.324690 0.335548 0.351799 0.361837 0.372370 0.385302 0.401047 0.410821 0.422901 0.438768 0.442204 0.454265 0.468789 0.484105 0.488939 0.498653 0.518195 0.537283 0.557454 0.564907 0.597767 0.623269 0.625026 0.652100 0.674153 0.711876 0.745045 0.778839 0.786471 0.803474 0.817269 0.850204 0.854148 0.870760 0.882611 0.910516 0.932937 0.965063 0.973360 0.984542 0.997958 1.001614 1.019116 1.038454 1.082132 1.085878 1.096911 1.126745 1.149080 1.155201 1.177380 1.193229 1.196324 1.236707 1.262277 1.368395 1.389045 1.406612 1.457817 1.514351 1.685232 4.633002 4.651829 4.733689 6.220491 22.486200 22.551925 22.591973 22.625935 22.657360 22.679357 22.689837 31.449905 41.395191 41.451557 41.520998 166.574615</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="164">106.132598 29.118361 29.118592 29.119573 22.048835 15.958683 15.956987 15.957844 15.958160 15.958950 15.958270 15.957727 15.605888 14.672785 14.670821 14.674474 2.544591 2.739372 2.831699 1.835046 1.358368 1.416599 1.491463 1.621212 1.823380 1.561355 1.341623 1.191663 1.637825 1.591745 1.381124 1.131981 1.404172 2.070166 1.015758 1.184177 1.159055 1.328562 1.458916 1.817469 1.280171 2.061576 1.140927 1.230517 2.141666 1.115516 1.252809 1.285561 1.913596 1.630303 2.120627 2.337246 1.983811 2.903862 2.259015 2.207312 1.682724 1.987458 1.663079 1.277013 1.303361 1.235287 1.197850 1.074230 1.160520 1.241259 1.255492 0.926698 1.116226 1.357883 1.242020 1.327476 1.128695 1.106650 1.254766 1.125223 1.295052 1.406149 1.535159 1.546225 1.424718 1.561338 1.709940 1.352481 1.430085 1.116010 1.279223 1.302796 1.753707 1.517143 1.806909 1.600729 1.770339 2.511334 1.983144 2.390960 2.323103 2.402047 2.246030 1.695238 2.306964 2.517343 2.582423 2.290502 2.014387 2.001812 2.088858 2.178650 2.478462 2.563189 2.138346 2.236795 2.820323 2.366647 2.658728 2.677280 2.648415 2.705504 3.041601 3.115919 2.624426 2.959124 3.029200 3.203570 3.079397 2.959133 2.920363 2.595449 2.998974 3.000308 2.667715 2.724797 2.610259 2.686928 2.621069 2.633230 2.673321 2.628871 2.616062 2.646144 3.126902 2.690787 3.380704 3.414690 3.852530 4.880783 2.863587 4.965461 11.475712 11.488999 11.530422 25.402795 57.416055 57.413233 57.408633 57.400356 57.386442 57.377519 57.372188 80.073316 105.858403 105.852364 105.847629 431.384160</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.946003943987D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3342.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-23T21:24:22.000+01:00</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">P O O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">1.341297 -0.691910 -0.713983 -0.609692 -0.612835 -0.370335 -0.378879 -0.539510 -0.376789 -0.358253 -0.359909 -0.708415 0.259321 0.223250 0.203709 0.192882 0.288286 0.198010 0.201956 0.190555 0.194331 0.199250 0.197554 0.291852 0.301739 0.220378 0.213979 0.212686 0.393384 0.396091</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="48">-9.96938 -9.90177 -9.88959 -9.88709 -9.88663 -9.88495 -9.87802 -6.44894 -4.66628 -4.66585 -4.66248 -0.95738 -0.92404 -0.86558 -0.83541 -0.72790 -0.70127 -0.66193 -0.61718 -0.57313 -0.54849 -0.52165 -0.51033 -0.48811 -0.46923 -0.43426 -0.42049 -0.41141 -0.39530 -0.38776 -0.37744 -0.35891 -0.34874 -0.34269 -0.33620 -0.32615 -0.31150 -0.30525 -0.29786 -0.28493 -0.28134 -0.27955 -0.27241 -0.27077 -0.26890 -0.23867 -0.23051 -0.20042</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="111">-0.03675 0.00849 0.02088 0.06274 0.06724 0.07693 0.08516 0.08980 0.09223 0.10408 0.11083 0.12091 0.12630 0.14740 0.15168 0.15365 0.16876 0.17577 0.18026 0.18086 0.18383 0.19099 0.19681 0.20997 0.21762 0.23082 0.24394 0.25002 0.25867 0.26871 0.28123 0.30579 0.30661 0.31111 0.32469 0.33555 0.35180 0.36184 0.37237 0.38530 0.40105 0.41082 0.42290 0.43877 0.44220 0.45426 0.46879 0.48410 0.48894 0.49865 0.51819 0.53728 0.55745 0.56491 0.59777 0.62327 0.62503 0.65210 0.67415 0.71188 0.74504 0.77884 0.78647 0.80347 0.81727 0.85020 0.85415 0.87076 0.88261 0.91052 0.93294 0.96506 0.97336 0.98454 0.99796 1.00161 1.01912 1.03845 1.08213 1.08588 1.09691 1.12675 1.14908 1.15520 1.17738 1.19323 1.19632 1.23671 1.26228 1.36839 1.38905 1.40661 1.45782 1.51435 1.68523 4.63300 4.65183 4.73369 6.22049 22.48620 22.55192 22.59197 22.62593 22.65736 22.67936 22.68984 31.44991 41.39519 41.45156 41.52100 166.57462</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="164">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="164">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="164">-76.47752 -18.78584 -18.78555 -18.73663 -14.00292 -9.96938 -9.90177 -9.88959 -9.88709 -9.88663 -9.88495 -9.87802 -6.44894 -4.66628 -4.66585 -4.66248 -0.95738 -0.92404 -0.86558 -0.83541 -0.72790 -0.70127 -0.66193 -0.61718 -0.57313 -0.54849 -0.52165 -0.51033 -0.48811 -0.46923 -0.43426 -0.42049 -0.41141 -0.39530 -0.38776 -0.37744 -0.35891 -0.34874 -0.34269 -0.33620 -0.32615 -0.31150 -0.30525 -0.29786 -0.28493 -0.28134 -0.27955 -0.27241 -0.27077 -0.26890 -0.23867 -0.23051 -0.20042 -0.03675 0.00849 0.02088 0.06274 0.06724 0.07693 0.08516 0.08980 0.09223 0.10408 0.11083 0.12091 0.12630 0.14740 0.15168 0.15365 0.16876 0.17577 0.18026 0.18086 0.18383 0.19099 0.19681 0.20997 0.21762 0.23082 0.24394 0.25002 0.25867 0.26871 0.28123 0.30579 0.30661 0.31111 0.32469 0.33555 0.35180 0.36184 0.37237 0.38530 0.40105 0.41082 0.42290 0.43877 0.44220 0.45426 0.46879 0.48410 0.48894 0.49865 0.51819 0.53728 0.55745 0.56491 0.59777 0.62327 0.62503 0.65210 0.67415 0.71188 0.74504 0.77884 0.78647 0.80347 0.81727 0.85020 0.85415 0.87076 0.88261 0.91052 0.93294 0.96506 0.97336 0.98454 0.99796 1.00161 1.01912 1.03845 1.08213 1.08588 1.09691 1.12675 1.14908 1.15520 1.17738 1.19323 1.19632 1.23671 1.26228 1.36839 1.38905 1.40661 1.45782 1.51435 1.68523 4.63300 4.65183 4.73369 6.22049 22.48620 22.55192 22.59197 22.62593 22.65736 22.67936 22.68984 31.44991 41.39519 41.45156 41.52100 166.57462</array>
                        <matrix cols="164"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="164">0.39764 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11319 0.00003 0.00051 -0.00059 0.01299 0.00003 0.00950 0.00039 0.00109 -0.00281 0.00650 0.01160 0.01479 -0.00773 0.00315 0.00067 -0.00017 -0.00032 -0.00154 -0.00435 -0.00680 0.01054 -0.00060 -0.00286 -0.00159 0.00042 0.00066 0.00000 0.00159 0.00053 0.00031 0.00008 0.00178 -0.00043 0.00054 -0.00044 0.00034 -0.00145 -0.00156 0.00032 0.00767 0.01908 0.00003 0.00632 0.01024 0.00174 -0.00513 -0.00349 0.00367 -0.00437 0.00155 0.00188 -0.00160 0.00103 -0.00041 0.00017 -0.00035 -0.00001 0.00041 -0.00015 0.00246 0.00225 -0.00101 0.00135 -0.00149 -0.00144 0.00063 -0.00060 0.00236 0.00198 0.00251 -0.00097 0.00352 -0.00121 0.00049 0.00111 -0.00248 -0.00268 0.00685 0.00211 -0.00140 -0.01508 0.00062 0.00045 0.00025 0.00142 0.00181 0.00070 -0.00178 0.00108 -0.00234 -0.00043 -0.00474 0.00469 -0.00167 -0.00481 -0.00402 0.00441 -0.00548 -0.01040 0.00124 0.00004 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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="164">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="164">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="164">0.74238 1.22711 0.95619 1.02516 1.06418 0.30137 1.83407 1.82730 1.82586 0.16351 0.16679 0.16735 0.61962 0.51866 0.49651 0.25215 0.32053 0.30513 1.13239 0.85952 0.93511 0.96044 1.10254 1.29528 1.03108 0.40475 0.57731 0.39135 1.13240 0.85949 0.93743 0.95778 1.12360 1.06719 1.23482 0.44107 0.40441 0.52419 1.13273 0.85907 0.96436 1.00373 0.99720 1.14833 1.16419 0.38626 0.48940 0.49126 1.15921 0.83129 0.82629 0.75121 1.18441 0.95193 0.96929 0.50111 0.19585 0.17629 1.17428 0.81419 0.72270 0.62912 0.83791 0.90510 0.92206 0.00880 0.16271 0.18081 1.17430 0.81421 0.72301 0.62177 0.84673 0.90488 0.90381 0.03908 0.15971 0.16914 1.17442 0.81409 0.71624 0.74854 0.83600 0.81274 0.93009 0.11705 0.08039 0.24653 1.17431 0.81422 0.72378 0.62026 0.85830 0.89081 0.90296 0.04774 0.15807 0.18248 1.17432 0.81424 0.72501 0.61191 0.85768 0.88980 0.90206 0.04138 0.15761 0.17928 1.17431 0.81428 0.72449 0.60725 0.85265 0.89191 0.90437 0.04500 0.16234 0.17977 1.17426 0.81436 0.72497 0.68428 0.87975 0.90775 0.91120 0.16124 0.21516 0.22301 0.50962 0.24938 0.51016 0.25894 0.51342 0.29979 0.51190 0.26516 0.51116 0.19879 0.51350 0.29421 0.51350 0.29505 0.51344 0.29696 0.51350 0.29832 0.51410 0.29035 0.51415 0.29065 0.49421 0.20743 0.49700 0.19598 0.51137 0.27296 0.51093 0.27921 0.51091 0.27927 0.47198 0.14100 0.47111 0.14218</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">P O O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">1.186125 -0.689758 -0.682387 -0.636529 -0.546886 -0.357682 -0.356627 -0.476081 -0.372941 -0.353277 -0.356372 -0.695977 0.241001 0.230896 0.186791 0.222938 0.290044 0.192289 0.191448 0.189596 0.188176 0.195546 0.195205 0.298360 0.307017 0.215673 0.209863 0.209817 0.387020 0.386711</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.19358317e-01 -2.33814253e-02 -3.37283551e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.0659 -0.0594 -0.8573</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3692</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.9997 -79.0307 -79.6341</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.6372 6.4543 2.7005</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.4448 4.5241 3.9207 -4.6372 6.4543 2.7005</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">77.4975 -13.5502 -13.7001 -20.2713 42.7769 -47.0189 -4.4597 -4.0599 -0.7421 -7.1452</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6323.4424 -451.1055 -281.6943 -196.6988 228.0710 29.9010 14.0761 41.3241 -3.8875 -935.8753 -955.9160 -120.3274 33.9921 -18.4660 -4.8305</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">-898.4338883</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.888E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.961E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-6.2785183,3.3635774,2.9149409,-3.447674,4.7985996,2.0077701</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H18N1O3P1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4193583 -0.0233814 -0.3372836</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="-3.21770826"
                        y3="0.32435711"
                        z3="0.16868225">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000067354 0.000036148 0.000090327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000028753 0.000022874 -0.000063126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000024119 -0.000013631 -0.000034397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000064202 -0.000037394 0.000010756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000009261 -0.000024294 -0.000007863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000014914 -0.000030924 0.000003345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000898 0.000009651 -0.000001763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000043975 0.000006759 0.000009971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000002092 -0.000002661 0.000000877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000901 0.000005610 -0.000000947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000591 0.000003055 0.000001881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000001344 0.000007367 0.000001488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000000105 -0.000001586 -0.000000821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001371 -0.000000712 -0.000002718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002759 0.000000153 0.000003973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000626 -0.000000950 0.000004328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000009262 -0.000000805 -0.000001687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000051 -0.000003139 0.000002316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001051 0.000005735 -0.000001638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003497 0.000003612 0.000003143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003439 0.000005884 0.000003415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002892 0.000004013 -0.000000782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001252 0.000001100 0.000000056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000010972 -0.000007109 -0.000013302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000005043 -0.000014945 0.000014670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001674 0.000007450 0.000000646</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001327 0.000008258 0.000005646</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001392 0.000003175 0.000004128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000036816 0.000004716 -0.000005010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001828 0.000002591 -0.000026913</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.16349904"
                        y3="0.55298568"
                        z3="-1.56544495"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.8545803"
                        y3="1.88928266"
                        z3="0.86052282"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.6261414"
                        y3="-0.26147309"
                        z3="0.65356964"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.65785232"
                        y3="-1.96055905"
                        z3="-0.25130965"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.37406196"
                        y3="0.16738537"
                        z3="-0.08780172"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.97636537"
                        y3="-0.45220723"
                        z3="0.33953592"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.57041824"
                        y3="-0.67634572"
                        z3="0.39731616"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.18420175"
                        y3="0.35056839"
                        z3="-0.19383227"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.54363093"
                        y3="-0.23583254"
                        z3="0.24914612"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.75553587"
                        y3="0.56318587"
                        z3="-0.28232278"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.11002805"
                        y3="-0.02539062"
                        z3="0.1681223"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.46288551"
                        y3="1.19034639"
                        z3="0.32377943"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.42192485"
                        y3="0.26202989"
                        z3="-1.19085719"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.02614266"
                        y3="-0.49296253"
                        z3="1.44790111"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.02945284"
                        y3="-1.49853257"
                        z3="-0.01758008"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.51955164"
                        y3="-0.813048"
                        z3="1.49307294"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.14322087"
                        y3="0.3831087"
                        z3="-1.30277366"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.1103657"
                        y3="1.40349428"
                        z3="0.15033611"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.62042284"
                        y3="-1.28852067"
                        z3="-0.09518027"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.58621876"
                        y3="-0.26823665"
                        z3="1.35811701"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.6758334"
                        y3="1.61529591"
                        z3="0.06009249"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.71404094"
                        y3="0.59355693"
                        z3="-1.39040357"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.68729825"
                        y3="-1.93434481"
                        z3="-1.27332242"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.27440105"
                        y3="-2.65802173"
                        z3="0.16970057"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.95920964"
                        y3="0.56514571"
                        z3="-0.2224753"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.18813123"
                        y3="-0.04060832"
                        z3="1.27176409"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.22914348"
                        y3="-1.06568513"
                        z3="-0.18972638"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.05630646"
                        y3="0.68069472"
                        z3="-1.97714377"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.65481708"
                        y3="2.36633303"
                        z3="1.20181402"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">177.05356099999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H18NO3P/c1-2-3-4-5-6-7(8)12(9,10)11/h7,9-10H,2-6,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,10,9,7,6,8,5,2,3,4,1/E:(9,10)/CRV:11.1,12.4/rA:30P4OOO1NCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s1s5s6;s7;s9;s10;s11;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s5;s5;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000281217</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H18NO3P)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="-3.21771"
                        y3="0.32436"
                        z3="0.16868"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.1635"
                        y3="0.55299"
                        z3="-1.56545"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.85458"
                        y3="1.88928"
                        z3="0.86052"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.62614"
                        y3="-0.26147"
                        z3="0.65357"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.65785"
                        y3="-1.96056"
                        z3="-0.25131"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.37406"
                        y3="0.16739"
                        z3="-0.0878"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.97637"
                        y3="-0.45221"
                        z3="0.33954"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.57042"
                        y3="-0.67635"
                        z3="0.39732"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.1842"
                        y3="0.35057"
                        z3="-0.19383"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.54363"
                        y3="-0.23583"
                        z3="0.24915"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.75554"
                        y3="0.56319"
                        z3="-0.28232"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.11003"
                        y3="-0.02539"
                        z3="0.16812"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.46289"
                        y3="1.19035"
                        z3="0.32378"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.42193"
                        y3="0.26203"
                        z3="-1.19086"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.02614"
                        y3="-0.49296"
                        z3="1.4479"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.02945"
                        y3="-1.49853"
                        z3="-0.01758"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.51955"
                        y3="-0.81305"
                        z3="1.49307"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.14322"
                        y3="0.38311"
                        z3="-1.30277"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.11037"
                        y3="1.40349"
                        z3="0.15034"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.62042"
                        y3="-1.28852"
                        z3="-0.09518"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.58622"
                        y3="-0.26824"
                        z3="1.35812"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.67583"
                        y3="1.6153"
                        z3="0.06009"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.71404"
                        y3="0.59356"
                        z3="-1.3904"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.6873"
                        y3="-1.93435"
                        z3="-1.27332"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.2744"
                        y3="-2.65802"
                        z3="0.1697"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.95921"
                        y3="0.56515"
                        z3="-0.22248"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.18813"
                        y3="-0.04061"
                        z3="1.27176"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.22914"
                        y3="-1.06568"
                        z3="-0.18973"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.05631"
                        y3="0.6807"
                        z3="-1.97714"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.65482"
                        y3="2.36633"
                        z3="1.20181"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
               </bondArray>
               <formula concise="C7H18NO3P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">177.05356099999995</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/C7H18NO3P/c1-2-3-4-5-6-7(8)12(9,10)11/h7,9-10H,2-6,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,10,9,7,6,8,5,2,3,4,1/E:(9,10)/CRV:11.1,12.4/rA:30P4OOO1NCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s1s5s6;s7;s9;s10;s11;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s5;s5;s12;s12;s12;s2;s3;/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-10941.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=000281217-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">000281217</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">31 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">1 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000215 0.000047 0.073160 0.025774</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">-4.848454e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">839.1154823346</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">372</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">53</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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="-3.217708"
                                 y3="0.324357"
                                 z3="0.168682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.163499"
                                 y3="0.552986"
                                 z3="-1.565445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.85458"
                                 y3="1.889283"
                                 z3="0.860523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.626141"
                                 y3="-0.261473"
                                 z3="0.65357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.657852"
                                 y3="-1.960559"
                                 z3="-0.25131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.374062"
                                 y3="0.167385"
                                 z3="-0.087802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.976365"
                                 y3="-0.452207"
                                 z3="0.339536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.570418"
                                 y3="-0.676346"
                                 z3="0.397316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.184202"
                                 y3="0.350568"
                                 z3="-0.193832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.543631"
                                 y3="-0.235833"
                                 z3="0.249146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.755536"
                                 y3="0.563186"
                                 z3="-0.282323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.110028"
                                 y3="-0.025391"
                                 z3="0.168122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.462886"
                                 y3="1.190346"
                                 z3="0.323779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.421925"
                                 y3="0.26203"
                                 z3="-1.190857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.026143"
                                 y3="-0.492963"
                                 z3="1.447901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.029453"
                                 y3="-1.498533"
                                 z3="-0.01758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.519552"
                                 y3="-0.813048"
                                 z3="1.493073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.143221"
                                 y3="0.383109"
                                 z3="-1.302774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.110366"
                                 y3="1.403494"
                                 z3="0.150336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.620423"
                                 y3="-1.288521"
                                 z3="-0.09518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.586219"
                                 y3="-0.268237"
                                 z3="1.358117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.675833"
                                 y3="1.615296"
                                 z3="0.060092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.714041"
                                 y3="0.593557"
                                 z3="-1.390404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.687298"
                                 y3="-1.934345"
                                 z3="-1.273322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.274401"
                                 y3="-2.658022"
                                 z3="0.169701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.95921"
                                 y3="0.565146"
                                 z3="-0.222475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.188131"
                                 y3="-0.040608"
                                 z3="1.271764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.229143"
                                 y3="-1.065685"
                                 z3="-0.189726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.056306"
                                 y3="0.680695"
                                 z3="-1.977144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.654817"
                                 y3="2.366333"
                                 z3="1.201814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                        </bondArray>
                        <formula concise="C7H18NO3P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">177.05356099999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H18NO3P/c1-2-3-4-5-6-7(8)12(9,10)11/h7,9-10H,2-6,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,10,9,7,6,8,5,2,3,4,1/E:(9,10)/CRV:11.1,12.4/rA:30P4OOO1NCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s1s5s6;s7;s9;s10;s11;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s5;s5;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 1.749973 0.000000 1.749142 2.786834 0.000000 1.600624 2.779693 2.794103 0.000000 2.798283 3.211204 4.182059 3.537858 0.000000 2.859501 3.180106 3.165000 4.337479 2.490582 0.000000 4.268781 4.666673 4.519972 5.614541 3.092462 1.546016 0.000000 1.940939 2.810978 2.906215 3.094387 1.441376 1.542235 2.557280 0.000000 5.414124 5.524509 5.372954 6.890098 4.483970 2.567005 1.545251 3.937154 0.000000 6.784983 6.992894 6.769565 8.179816 5.502778 3.952776 2.577953 5.135124 1.545362 0.000000 7.989560 8.022320 7.808873 9.464239 6.892155 5.148521 3.962306 6.481978 2.581627 1.545835 0.000000 9.334291 9.451882 9.192910 10.749731 8.016281 6.492001 5.154226 7.711389 3.960362 2.576285 1.544012 0.000000 2.891891 3.356889 2.548884 4.421451 3.418607 1.106227 2.183958 2.171767 2.824929 4.253438 5.290805 6.686213 0.000000 3.109443 2.782301 3.574062 4.620757 2.711119 1.108142 2.192590 2.172989 2.791737 4.248189 5.265191 6.678012 1.776955 0.000000 4.507181 5.265678 4.591309 5.712518 3.499284 2.180600 1.110231 2.807042 2.178975 2.800156 4.244702 5.263302 2.512844 3.103218 0.000000 4.625581 4.917872 5.228200 5.828079 2.736733 2.179465 1.106864 2.758162 2.187164 2.826065 4.266669 5.293097 3.094135 2.565669 1.777306 0.000000 2.435454 3.731373 3.079775 3.264950 2.092554 2.184619 2.773167 1.105422 4.232900 5.245603 6.665042 7.783726 2.548996 3.092581 2.566137 3.041281 0.000000 5.559514 5.315932 5.650348 7.075806 4.587648 2.803463 2.180937 4.219463 1.110176 2.180067 2.810327 4.250408 3.176334 2.570440 3.095412 2.536292 4.760615 0.000000 5.436290 5.610786 5.038953 6.957434 5.067311 2.785149 2.182975 4.234962 1.110206 2.179772 2.808956 4.247273 2.587883 3.084516 2.540819 3.101343 4.460079 1.775892 0.000000 7.030721 7.181534 7.275814 8.343936 5.323176 4.251544 2.807034 5.249966 2.181531 1.110229 2.179982 2.804097 4.795177 4.466015 3.121586 2.600625 5.400737 2.536682 3.096368 0.000000 6.932485 7.401373 6.810755 8.242529 5.740600 4.238428 2.807613 5.261235 2.181082 1.110261 2.179360 2.800835 4.426350 4.779505 2.571488 3.153288 5.136529 3.096262 2.536052 1.776013 0.000000 7.999144 8.076261 7.577789 9.507954 7.280060 5.255450 4.247202 6.661906 2.805751 2.178142 1.109295 2.181843 5.162998 5.420640 4.437455 4.795628 6.806841 3.128868 2.575777 3.093566 2.533737 0.000000 8.088007 7.879589 8.001850 9.599370 6.958596 5.269458 4.249298 6.656051 2.809077 2.178502 1.109274 2.181944 5.485905 5.150522 4.778817 4.453950 7.010753 2.580907 3.131933 2.532948 3.093386 1.774641 0.000000 3.085979 2.907116 4.531663 3.892070 1.022772 2.747238 3.448644 2.094577 4.623271 5.706616 6.980677 8.155989 3.716667 2.536145 4.104315 3.024493 2.989714 4.477090 5.252640 5.475126 6.124571 7.407252 6.883396 0.000000 3.128005 3.756567 4.635928 3.392382 1.021684 3.414750 3.932168 2.115287 5.391003 6.302603 7.746000 8.788026 4.256203 3.716112 4.149080 3.506414 2.392705 5.561658 5.976828 6.057610 6.439742 8.159596 7.864160 1.717764 0.000000 10.187278 10.211413 9.961762 11.647794 8.979631 7.345286 6.094694 8.641759 4.779913 3.539799 2.204487 1.105627 7.468385 7.450557 6.253882 6.281940 8.759676 4.939022 4.934886 3.820966 3.817049 2.529124 2.530938 9.061668 9.787859 0.000000 9.477331 9.790561 9.255497 10.834179 8.219818 6.704779 5.310458 7.833512 4.281640 2.842049 2.198200 1.106507 6.830077 7.060378 5.184763 5.513612 7.749453 4.813427 4.468915 3.165272 2.613277 2.548963 3.108415 8.490352 8.926357 1.787247 0.000000 9.555295 9.629871 9.609833 10.917651 7.937839 6.718122 5.314899 7.831306 4.285713 2.844862 2.198480 1.106551 7.080721 6.855786 5.484619 5.220514 7.933342 4.475784 4.814230 2.619927 3.164931 3.108511 2.547596 8.037337 8.658810 1.787087 1.785614 0.000000 2.331264 0.991418 3.310164 2.851850 3.963245 4.170374 5.654932 3.695844 6.498702 7.972166 8.974118 10.414176 4.297285 3.741958 6.240168 5.869742 4.550692 6.243194 6.563265 8.145659 8.392415 9.015213 8.790384 3.598055 4.350995 11.154990 10.771452 10.584667 0.000000 2.329827 3.344749 0.992187 2.854716 4.982111 4.154736 5.489584 3.774895 6.332873 7.713397 8.728576 10.106486 3.513163 4.539224 5.490676 6.194069 3.840918 6.619923 5.938855 8.244348 7.707009 8.441997 8.938686 5.337908 5.311775 10.859578 10.133207 10.554989 3.620545 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H18NO3P</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="-3.004645"
                                 y3="-0.231356"
                                 z3="-0.099975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.949049"
                                 y3="-0.271704"
                                 z3="1.64865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.670303"
                                 y3="-1.86804"
                                 z3="-0.618607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.404379"
                                 y3="0.322702"
                                 z3="-0.643813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.40487"
                                 y3="2.058371"
                                 z3="0.068114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.157972"
                                 y3="-0.096581"
                                 z3="0.134616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.201492"
                                 y3="0.449701"
                                 z3="-0.358943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.341274"
                                 y3="0.710141"
                                 z3="-0.437647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.397117"
                                 y3="-0.311284"
                                 z3="0.256835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.764969"
                                 y3="0.200157"
                                 z3="-0.248687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.964719"
                                 y3="-0.55737"
                                 z3="0.364792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.327649"
                                 y3="-0.04449"
                                 z3="-0.148383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.26544"
                                 y3="-1.15642"
                                 z3="-0.163594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.204076"
                                 y3="-0.070349"
                                 z3="1.241488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.248578"
                                 y3="0.369297"
                                 z3="-1.465257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.273461"
                                 y3="1.52748"
                                 z3="-0.117366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.291429"
                                 y3="0.726452"
                                 z3="-1.541825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.358968"
                                 y3="-0.222804"
                                 z3="1.362822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.30433"
                                 y3="-1.393864"
                                 z3="0.02887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.860707"
                                 y3="1.282466"
                                 z3="-0.020542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.804722"
                                 y3="0.11151"
                                 z3="-1.354689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.866086"
                                 y3="-1.638848"
                                 z3="0.138488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.926091"
                                 y3="-0.466818"
                                 z3="1.469688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.431643"
                                 y3="2.143525"
                                 z3="1.086983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.010745"
                                 y3="2.716654"
                                 z3="-0.42526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="7.167849"
                                 y3="-0.603797"
                                 z3="0.302893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.402636"
                                 y3="-0.150255"
                                 z3="-1.247268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.465535"
                                 y3="1.026235"
                                 z3="0.094497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.84264"
                                 y3="-0.338654"
                                 z3="2.072822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.479576"
                                 y3="-2.365382"
                                 z3="-0.905249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                        </bondArray>
                        <formula concise="C7H18NO3P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">177.05356099999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H18NO3P/c1-2-3-4-5-6-7(8)12(9,10)11/h7,9-10H,2-6,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,10,9,7,6,8,5,2,3,4,1/E:(9,10)/CRV:11.1,12.4/rA:30P4OOO1NCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s1s5s6;s7;s9;s10;s11;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s5;s5;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0363828 0.2230574 0.2154910</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= 6328 NPrTT= 30686 LenC2= 5530 LenP2D= 17714.</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= 164 RedAO= T EigKep= 1.76D-03 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 158 158 158 158 158 MxSgAt= 30 MxSgA2= 30.</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">-897.853942812621</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.020628142527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.166685329906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.956352361243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.064275781285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.113730044607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.842622316636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.113686859531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000043185076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.502403238848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.611283620683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.595922285958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.093519047110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.865375874207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.730546411751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.399691833482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.534315959274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.406893667670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007201834188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.432309860476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025416192806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.433699690516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001389830040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.433896168333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000196477816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.433916465246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020296914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.433922146026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005680780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.433922709955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000563928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.433922807078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000097123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.433922808715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.433922809036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.433922809076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</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">-898.433922809</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.946003293805e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.791989551995e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.159839817471e+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=93884737.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101542 IEndB=      101542 NGot=   939524096 MDV=   847885340</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   847885340 LenY=   847858003</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=  13530 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 939523628 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=93792010.</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= 13530 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 6.33D-15 1.08D-09 XBig12= 1.50D+02 5.70D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 6.33D-15 1.08D-09 XBig12= 6.41D+01 2.55D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 6.33D-15 1.08D-09 XBig12= 1.17D-01 7.05D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 6.33D-15 1.08D-09 XBig12= 5.36D-05 8.27D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">40 vectors produced by pass 4 Test12= 6.33D-15 1.08D-09 XBig12= 4.04D-09 6.60D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 6.33D-15 1.08D-09 XBig12= 2.10D-13 6.40D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 404 with 93 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 120.48 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">152.821 3.772 109.896 2.230 0.858 98.727</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">212.549 -0.772 198.406 14.157 2.879 178.728</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">PT1123.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-23T21:29:12.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-76.47752 -18.78584 -18.78555 -18.73664 -14.00291 -9.96938 -9.90177 -9.88959 -9.88710 -9.88663 -9.88495 -9.87802 -6.44895 -4.66629 -4.66585 -4.66248 -0.95738 -0.92404 -0.86558 -0.83540 -0.72791 -0.70127 -0.66193 -0.61718 -0.57313 -0.54849 -0.52165 -0.51033 -0.48811 -0.46923 -0.43425 -0.42049 -0.41142 -0.39530 -0.38776 -0.37745 -0.35891 -0.34874 -0.34269 -0.33620 -0.32615 -0.31150 -0.30525 -0.29786 -0.28492 -0.28134 -0.27955 -0.27241 -0.27077 -0.26890 -0.23866 -0.23052 -0.20042</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="111">-0.03675 0.00848 0.02087 0.06274 0.06725 0.07692 0.08516 0.08980 0.09224 0.10409 0.11083 0.12091 0.12630 0.14740 0.15168 0.15364 0.16876 0.17577 0.18025 0.18086 0.18383 0.19099 0.19681 0.20997 0.21762 0.23082 0.24394 0.25003 0.25867 0.26871 0.28124 0.30579 0.30661 0.31111 0.32469 0.33554 0.35181 0.36184 0.37237 0.38530 0.40104 0.41081 0.42287 0.43877 0.44222 0.45424 0.46878 0.48411 0.48894 0.49865 0.51820 0.53729 0.55746 0.56491 0.59777 0.62327 0.62503 0.65211 0.67415 0.71188 0.74504 0.77885 0.78647 0.80346 0.81725 0.85019 0.85414 0.87076 0.88261 0.91051 0.93294 0.96506 0.97336 0.98454 0.99796 1.00161 1.01912 1.03845 1.08213 1.08588 1.09691 1.12674 1.14908 1.15520 1.17738 1.19323 1.19632 1.23670 1.26227 1.36838 1.38904 1.40660 1.45782 1.51434 1.68522 4.63300 4.65184 4.73370 6.22048 22.48620 22.55192 22.59197 22.62593 22.65736 22.67936 22.68983 31.44992 41.39519 41.45156 41.52099 166.57461</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">P O O O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">1.185920 -0.689717 -0.682397 -0.636447 -0.546843 -0.357772 -0.356694 -0.475970 -0.372975 -0.353345 -0.356367 -0.695997 0.241015 0.230928 0.186823 0.222967 0.290050 0.192311 0.191471 0.189623 0.188201 0.195554 0.195211 0.298342 0.307006 0.215674 0.209870 0.209823 0.387022 0.386711</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">P O O O N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">1.185920 -0.302694 -0.295686 -0.636447 0.058506 0.114171 0.053097 -0.185920 0.010806 0.024480 0.034398 -0.060631</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
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                            dictRef="x:d"
                            size="3">4.20737100e-01 5.22915027e-02 3.32314448e-01</array>
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               <property>
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                            dictRef="cc:polarizability"
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                  </module>
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               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
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                     </module>
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                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">195.10243</scalar>
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                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
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                     <scalar dataType="xsd:string"
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                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-898.164468</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-898.163524</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-898.227327</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.total">134.285</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.710</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">32.463</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">167.308</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">54.081</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">60.112</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.867</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.980</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.147</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.979</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.973</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.416</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.953</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.941</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.255</scalar>
                        </list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.935</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.140</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.924</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.959</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.904</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.689</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.628</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.870</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.357</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.634</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.853</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.222</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.638</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.840</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.134</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.800</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.730</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.629</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.383</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.238</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.066</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.991</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.418</scalar>
                        </list>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">6.623580</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">15.251357</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.489411</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.443116</scalar>
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               </property>
               <property>
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                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000281217</scalar>
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               <property dictRef="cc:forces">
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               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3692</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.2337 -6.6440 2.7351</array>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">15.5782 2.0950 5.2613 -36.7797 -42.5933 45.4950 -21.0343 1.2676 -1.4614 -5.7474</array>
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               <property dictRef="cc:occupiedorbs">
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.503E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.718E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2524609</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2694547</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C7H18N1O3P1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4193783 -0.0231262 -0.337304</array>
                  <array dataType="xsd:double"
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