<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000188953</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="-3.64609"
                        y3="-1.13186"
                        z3="0.40523"/>
                  <atom elementType="F"
                        id="a2"
                        x3="0.90256"
                        y3="-3.22479"
                        z3="-0.83825"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.91089"
                        y3="0.88625"
                        z3="0.85895"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.49786"
                        y3="3.92368"
                        z3="-0.50061"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.5888"
                        y3="0.14077"
                        z3="-0.63561"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.13341"
                        y3="1.5472"
                        z3="0.13604"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.13379"
                        y3="-0.5516"
                        z3="1.83926"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-2.27554"
                        y3="-1.96571"
                        z3="-0.0574"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-4.89833"
                        y3="-1.87561"
                        z3="0.40344"/>
                  <atom elementType="N"
                        id="a10"
                        x3="1.26512"
                        y3="0.20491"
                        z3="0.17703"/>
                  <atom elementType="N"
                        id="a11"
                        x3="3.41281"
                        y3="-0.59316"
                        z3="-0.70526"/>
                  <atom elementType="N"
                        id="a12"
                        x3="3.63201"
                        y3="-2.74764"
                        z3="-1.56026"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.81073"
                        y3="2.69128"
                        z3="-0.73809"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.72986"
                        y3="1.62151"
                        z3="-0.10148"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.50882"
                        y3="2.62018"
                        z3="0.0447"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.46628"
                        y3="1.30376"
                        z3="0.82585"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.31431"
                        y3="0.62018"
                        z3="-1.10153"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.69473"
                        y3="-1.03525"
                        z3="-0.05168"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.70444"
                        y3="0.44802"
                        z3="-0.13433"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.45476"
                        y3="-2.02986"
                        z3="-0.6150"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.84451"
                        y3="-1.79903"
                        z3="-0.95864"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.66601"
                        y3="2.56684"
                        z3="-1.8309"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.52949"
                        y3="2.10002"
                        z3="0.5214"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.40465"
                        y3="2.70871"
                        z3="-0.60475"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.59028"
                        y3="3.47631"
                        z3="0.74802"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.76876"
                        y3="1.37829"
                        z3="1.89803"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.61787"
                        y3="-0.2110"
                        z3="-1.33186"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.61008"
                        y3="1.12554"
                        z3="-2.04929"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.00425"
                        y3="4.67969"
                        z3="-0.88246"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.36672"
                        y3="-1.19674"
                        z3="0.22741"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.31245"
                        y3="-3.6894"
                        z3="-1.70384"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.60756"
                        y3="-2.5472"
                        z3="-1.74277"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.21217"
                        y3="-0.15051"
                        z3="1.8917"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.36049"
                        y3="-2.93288"
                        z3="-0.23266"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
               </bondArray>
               <formula concise="C 9 H 13 F 1 N 3 O 7 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.08436419999987</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/C9H13FN3O7P/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(20-7)3-19-21(16,17)18/h2,5-7,14,16-17H,1,3,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,18,17,20,13,14,16,21,19,2,12,11,10,4,6,7,8,9,5,3,1/E:(16,17)/CRV:2.3,4.3,8.3,9.3,12.2,15.1,18.1,21.4/rA:34P4FOOOO1OOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;;s1;s1;s1;;;;s4;s3s13;s13;s3s10s15;s5s14;s10;s6s10s11;s2s18;s11s12s20;s13;s14;s15;s15;s16;s17;s17;s4;s18;s12;s12;s7;s8;/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-22838.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=000188953.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">000188953</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">31 19 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">30.9737634 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">1 1 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 1 1 2 3 3 4 4 5 6 7 8 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">5 7 8 9 20 14 16 13 29 17 19 33 34 16 18 19 19 21 21 31 32 14 15 22 17 23 16 24 25 26 27 28 20 30 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.6451 1.6296 1.6696 1.4565 1.3351 1.4607 1.4395 1.4309 0.9803 1.4392 1.2105 1.0065 0.9866 1.5055 1.3841 1.4925 1.3827 1.3569 1.3718 1.0048 1.0125 1.5474 1.5359 1.1094 1.5311 1.1209 1.5313 1.11 1.111 1.1165 1.1086 1.114 1.3727 1.1093 1.4501</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">5 5 5 7 7 8 14 13 1 1 1 16 16 18 19 21 21 31 4 4 4 14 14 15 3 3 3 13 13 17 13 13 13 16 16 24 3 3 3 10 10 15 5 5 5 14 14 27 10 10 20 6 6 10 2 2 18 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 1 1 1 3 4 5 7 8 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">7 8 9 8 9 9 16 29 17 33 34 18 19 19 21 31 32 32 14 15 22 15 22 22 13 17 23 17 23 23 16 24 25 24 25 25 10 15 26 15 26 26 14 27 28 27 28 28 20 30 30 10 11 11 18 21 21 12 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">105.6859 100.5127 115.1006 99.4162 116.9494 116.7691 112.0416 110.9639 119.5626 118.399 117.9127 120.4334 118.8619 120.5902 122.1219 121.8835 119.6865 117.7879 103.9999 111.5835 108.8294 105.5827 113.904 112.6309 106.5864 108.3166 104.4466 114.2139 110.9303 111.7054 106.0166 113.0463 110.4855 112.9192 109.973 104.4627 107.81 106.7171 104.8603 113.1336 108.5919 115.1469 110.1475 111.9526 101.0358 112.7206 111.1207 109.277 119.2667 118.8938 121.8395 116.299 126.4727 117.2276 119.2162 119.9482 120.8342 117.1276 119.9069 122.9569</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="87">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">7 8 9 5 8 9 5 7 9 16 16 16 14 14 14 29 29 29 1 1 1 18 18 18 19 19 19 16 16 19 19 16 16 18 18 21 21 19 19 31 31 32 32 4 4 4 15 15 15 22 22 22 4 4 4 14 14 14 22 22 22 3 3 3 13 13 13 23 23 23 13 13 13 24 24 24 25 25 25 10 10 30 30 2 2 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">5 5 5 7 7 7 8 8 8 14 14 14 16 16 16 13 13 13 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">17 17 17 33 33 33 34 34 34 13 17 23 10 15 26 14 15 22 14 27 28 3 15 26 3 15 26 20 30 20 30 6 11 6 11 6 10 12 20 11 20 11 20 3 17 23 3 17 23 3 17 23 16 24 25 16 24 25 16 24 25 5 27 28 5 27 28 5 27 28 3 10 26 3 10 26 3 10 26 2 21 2 21 11 12 11 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">72.9517 -30.048 -156.403 -59.0307 44.7775 171.3957 -130.4407 121.5296 -5.2112 -4.673 118.6522 -122.1664 -107.593 14.2335 136.8313 -178.9837 67.6654 -57.2317 -85.507 40.7532 156.9375 -11.1866 -128.9483 101.9092 172.6813 54.9197 -74.2229 -178.4232 1.5315 -2.3585 177.5962 -1.5711 178.7311 -177.6969 2.6053 179.2902 -1.0466 178.3038 -0.6602 174.2697 -6.8005 3.6605 -177.4098 -124.3417 116.088 -11.2242 -6.7533 -126.3236 106.3642 117.3414 -2.2289 -129.541 127.2441 -108.5323 8.1263 14.8849 139.1085 -104.2329 -110.0065 14.217 130.8756 90.4959 -35.3307 -158.385 -150.9118 83.2615 -39.7928 -23.9994 -149.826 87.1196 -17.8635 100.5348 -133.7639 -142.1662 -23.7679 101.9334 101.5911 -140.0107 -14.3093 -179.8345 0.6002 0.2121 -179.3531 -178.6013 2.4975 0.9607 -177.9404</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">192</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 12246 NPrTT= 62607 LenC2= 10676 LenP2D= 34009.</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= 244 RedAO= T EigKep= 1.57D-03 NBF= 244</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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 21 out of a maximum of 192</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="96">0.00199 0.00277 0.00829 0.00945 0.00965 0.01038 0.01131 0.01338 0.01603 0.01809 0.01971 0.02059 0.02066 0.02137 0.02371 0.02619 0.02839 0.03035 0.03508 0.04356 0.04660 0.05202 0.05376 0.05568 0.05900 0.05998 0.06286 0.06516 0.06984 0.07390 0.08035 0.08245 0.08473 0.09446 0.11767 0.12224 0.12743 0.13476 0.14880 0.15208 0.15812 0.15934 0.16005 0.16062 0.16342 0.17560 0.18524 0.19361 0.20182 0.20277 0.21569 0.23068 0.24486 0.24877 0.24997 0.25010 0.25601 0.25858 0.26386 0.28038 0.28375 0.29552 0.29985 0.31440 0.31574 0.31787 0.31982 0.32177 0.32520 0.32680 0.32713 0.32829 0.32984 0.34913 0.36557 0.37598 0.38857 0.39283 0.41354 0.41850 0.45558 0.45840 0.46338 0.46977 0.48598 0.49069 0.50043 0.50100 0.50582 0.51278 0.51687 0.55443 0.59347 0.84896 0.99266 1.48126</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.14917656D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00134838 0.00000278 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000216 0.00000015 0.00000015</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="182">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="182">3.29051 3.19873 3.31268 2.97452 2.67385 2.84347 2.78152 2.76111 1.87030 2.79192 2.39351 1.92844 1.87081 2.83417 2.61182 2.77350 2.61832 2.54898 2.58768 1.92285 1.92503 2.91546 2.92354 2.10050 2.88659 2.08843 2.91517 2.07746 2.08724 2.08180 2.08983 2.08503 2.59657 2.07133 2.72554 1.84388 1.74782 1.99881 1.79520 2.02664 2.01818 1.93465 1.91652 2.11720 1.95548 1.99374 2.15320 2.00007 2.12648 2.11826 2.11251 2.06246 2.10782 1.85962 2.00184 1.93236 1.80393 1.93034 1.92997 1.82313 1.92404 1.88206 1.98615 1.90901 1.93388 1.82088 2.00081 1.89665 1.94684 1.90307 1.89286 1.90675 1.83767 1.90914 1.98125 1.86841 1.95984 1.97263 1.92080 1.81824 1.94073 1.88853 1.91845 2.06609 2.09243 2.12387 2.05066 2.18881 2.04371 2.10594 2.07590 2.10113 2.07892 2.10938 2.09485 1.31314 -0.54652 -2.71735 -0.78954 1.03549 -3.02574 -2.27815 2.10655 -0.12076 0.23657 2.37686 -1.79305 -1.99307 0.14061 2.25015 -3.05958 1.23919 -0.95964 -1.40426 0.77708 2.83298 0.07062 -1.97434 2.13622 -2.98325 1.25498 -0.91766 -3.09971 -0.00029 -0.05202 3.04740 -0.03283 3.11256 -3.08820 0.05719 3.11729 -0.02844 -3.13536 -0.00278 3.12454 -0.00812 0.01276 -3.11990 -2.62771 1.55627 -0.61689 -0.51176 -2.61097 1.49905 1.55423 -0.54498 -2.71814 2.61718 -1.53171 0.58892 0.60032 2.73462 -1.42794 -1.46593 0.66836 2.78899 1.17840 -0.99211 -3.10065 -3.06338 1.04930 -1.05924 -0.90365 -3.07415 1.10050 -0.46089 1.62395 -2.53687 -2.63023 -0.54539 1.57697 1.56289 -2.63545 -0.51309 3.13823 0.01889 0.03960 -3.07974 -3.11087 0.02163 0.00885 3.14135</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="182">-0.00011 -0.00004 -0.00005 -0.00010 -0.00006 0.00002 0.00009 -0.00012 -0.00001 -0.00002 -0.00003 0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00004 -0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00003 -0.00004 -0.00001 0.00003 -0.00003 0.00003 -0.00002 0.00003 0.00015 0.00000 0.00005 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00006 0.00000 -0.00004 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00003 -0.00006 -0.00006 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00005 0.00001 0.00002 0.00004 0.00000 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="182">-0.00009 0.00002 0.00007 -0.00003 -0.00008 -0.00039 -0.00034 0.00037 0.00003 0.00015 -0.00006 -0.00034 0.00003 -0.00001 0.00002 0.00001 0.00004 0.00006 -0.00001 0.00001 0.00001 0.00001 -0.00008 -0.00005 0.00001 0.00000 0.00019 -0.00002 0.00000 0.00003 0.00000 -0.00003 0.00000 -0.00006 -0.00002 0.00011 -0.00021 0.00015 0.00017 -0.00031 0.00010 0.00012 -0.00024 -0.00007 0.00008 -0.00017 -0.00013 0.00012 0.00005 -0.00002 0.00009 0.00000 -0.00009 -0.00002 0.00006 -0.00007 -0.00005 0.00000 0.00008 -0.00011 -0.00004 0.00033 -0.00026 -0.00008 0.00016 -0.00006 0.00006 0.00010 0.00002 0.00001 -0.00012 -0.00019 0.00009 0.00031 0.00012 -0.00012 -0.00019 0.00016 -0.00012 -0.00004 -0.00011 0.00007 0.00004 0.00006 -0.00012 0.00006 0.00000 0.00004 -0.00005 0.00009 0.00000 -0.00010 -0.00009 0.00009 -0.00001 -0.00021 -0.00035 -0.00042 0.00112 0.00099 0.00105 -0.00313 -0.00323 -0.00303 0.00124 0.00085 0.00123 -0.00138 -0.00129 -0.00130 0.00003 0.00007 -0.00002 -0.00044 -0.00055 -0.00058 0.00100 0.00095 0.00120 0.00051 0.00046 0.00070 0.00001 -0.00005 0.00054 0.00048 -0.00021 -0.00052 -0.00068 -0.00099 0.00042 0.00076 -0.00014 -0.00012 0.00021 0.00020 -0.00013 -0.00014 -0.00072 -0.00046 -0.00043 -0.00069 -0.00043 -0.00039 -0.00062 -0.00036 -0.00033 -0.00015 -0.00013 -0.00018 -0.00012 -0.00011 -0.00015 -0.00013 -0.00011 -0.00016 0.00001 0.00013 0.00010 -0.00031 -0.00019 -0.00023 -0.00048 -0.00036 -0.00040 0.00083 0.00072 0.00050 0.00079 0.00068 0.00046 0.00092 0.00081 0.00059 -0.00004 0.00013 0.00003 0.00019 -0.00019 -0.00017 -0.00035 -0.00034</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="182">-0.00024 0.00002 -0.00007 -0.00009 -0.00009 -0.00009 0.00007 -0.00012 0.00000 -0.00002 -0.00003 -0.00001 -0.00003 -0.00005 -0.00005 0.00002 -0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00013 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00004 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00003 0.00005 0.00001 -0.00021 0.00009 0.00016 -0.00015 0.00010 -0.00002 0.00015 0.00012 0.00009 0.00022 0.00004 -0.00006 0.00004 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00006 -0.00003 0.00010 0.00000 -0.00001 0.00010 -0.00012 -0.00005 0.00000 -0.00001 0.00007 0.00008 0.00005 -0.00005 -0.00005 -0.00004 0.00000 -0.00005 0.00011 0.00006 0.00001 -0.00006 -0.00007 -0.00015 0.00002 0.00005 0.00001 0.00005 0.00003 -0.00002 -0.00002 0.00004 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 0.00014 0.00004 0.00001 0.00017 0.00000 0.00015 -0.00353 -0.00351 -0.00351 -0.00015 -0.00015 -0.00017 -0.00025 -0.00019 -0.00018 0.00010 0.00000 0.00009 -0.00028 -0.00036 -0.00029 0.00011 -0.00001 0.00012 -0.00009 -0.00020 -0.00007 -0.00003 0.00025 0.00018 0.00046 -0.00021 -0.00007 -0.00040 -0.00027 0.00022 0.00007 -0.00036 0.00020 0.00022 -0.00034 0.00028 -0.00028 0.00042 0.00050 0.00042 0.00041 0.00049 0.00041 0.00045 0.00053 0.00045 -0.00051 -0.00048 -0.00048 -0.00056 -0.00053 -0.00053 -0.00061 -0.00058 -0.00058 0.00011 0.00020 0.00012 0.00016 0.00024 0.00016 0.00020 0.00029 0.00021 0.00045 0.00047 0.00034 0.00036 0.00038 0.00026 0.00042 0.00044 0.00031 0.00012 0.00010 -0.00016 -0.00018 -0.00032 0.00025 -0.00030 0.00027</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="182">-0.00033 0.00004 0.00000 -0.00012 -0.00017 -0.00048 -0.00026 0.00025 0.00003 0.00014 -0.00009 -0.00035 0.00000 -0.00006 -0.00004 0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 0.00014 -0.00009 -0.00004 -0.00002 -0.00001 0.00020 0.00002 0.00000 0.00002 -0.00003 -0.00003 0.00001 -0.00003 0.00003 0.00012 -0.00042 0.00025 0.00033 -0.00046 0.00021 0.00010 -0.00008 0.00005 0.00017 0.00005 -0.00009 0.00006 0.00008 0.00000 0.00010 -0.00002 -0.00007 0.00000 0.00000 -0.00010 0.00005 -0.00001 0.00007 -0.00001 -0.00016 0.00029 -0.00026 -0.00008 0.00023 0.00002 0.00011 0.00005 -0.00002 -0.00003 -0.00012 -0.00024 0.00020 0.00037 0.00013 -0.00018 -0.00026 0.00001 -0.00010 0.00000 -0.00010 0.00013 0.00008 0.00005 -0.00014 0.00010 -0.00001 0.00007 -0.00006 0.00007 0.00003 -0.00011 -0.00008 0.00009 -0.00001 -0.00007 -0.00031 -0.00041 0.00129 0.00098 0.00120 -0.00666 -0.00674 -0.00654 0.00109 0.00070 0.00106 -0.00163 -0.00149 -0.00148 0.00013 0.00007 0.00006 -0.00071 -0.00092 -0.00087 0.00112 0.00094 0.00132 0.00043 0.00025 0.00063 -0.00002 0.00020 0.00072 0.00094 -0.00042 -0.00059 -0.00109 -0.00126 0.00064 0.00082 -0.00050 0.00008 0.00043 -0.00014 0.00015 -0.00042 -0.00030 0.00004 -0.00001 -0.00028 0.00006 0.00002 -0.00017 0.00017 0.00012 -0.00066 -0.00061 -0.00066 -0.00068 -0.00064 -0.00068 -0.00074 -0.00069 -0.00074 0.00013 0.00033 0.00022 -0.00015 0.00005 -0.00006 -0.00028 -0.00007 -0.00019 0.00128 0.00119 0.00085 0.00115 0.00106 0.00072 0.00133 0.00124 0.00090 0.00008 0.00022 -0.00013 0.00001 -0.00051 0.00008 -0.00065 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="182">3.29018 3.19877 3.31267 2.97440 2.67368 2.84298 2.78126 2.76136 1.87034 2.79206 2.39342 1.92809 1.87080 2.83410 2.61178 2.77353 2.61834 2.54899 2.58768 1.92285 1.92504 2.91560 2.92345 2.10046 2.88657 2.08842 2.91537 2.07748 2.08724 2.08182 2.08980 2.08500 2.59658 2.07129 2.72557 1.84400 1.74739 1.99906 1.79553 2.02618 2.01839 1.93474 1.91643 2.11725 1.95566 1.99379 2.15311 2.00013 2.12656 2.11826 2.11262 2.06243 2.10775 1.85962 2.00184 1.93226 1.80398 1.93034 1.93004 1.82312 1.92389 1.88235 1.98589 1.90893 1.93411 1.82090 2.00092 1.89670 1.94682 1.90304 1.89274 1.90651 1.83787 1.90951 1.98138 1.86822 1.95958 1.97264 1.92070 1.81825 1.94062 1.88865 1.91853 2.06613 2.09229 2.12397 2.05064 2.18889 2.04365 2.10601 2.07593 2.10103 2.07885 2.10947 2.09484 1.31307 -0.54683 -2.71775 -0.78825 1.03648 -3.02454 -2.28481 2.09980 -0.12730 0.23767 2.37755 -1.79199 -1.99470 0.13913 2.24867 -3.05945 1.23926 -0.95957 -1.40498 0.77617 2.83211 0.07174 -1.97339 2.13753 -2.98282 1.25523 -0.91703 -3.09973 -0.00009 -0.05130 3.04834 -0.03325 3.11197 -3.08928 0.05594 3.11793 -0.02761 -3.13586 -0.00270 3.12497 -0.00826 0.01291 -3.12032 -2.62801 1.55631 -0.61690 -0.51204 -2.61091 1.49907 1.55406 -0.54481 -2.71802 2.61653 -1.53232 0.58827 0.59964 2.73398 -1.42862 -1.46667 0.66767 2.78825 1.17853 -0.99177 -3.10043 -3.06354 1.04935 -1.05930 -0.90392 -3.07422 1.10031 -0.45961 1.62514 -2.53603 -2.62908 -0.54433 1.57769 1.56423 -2.63421 -0.51219 3.13831 0.01911 0.03947 -3.07973 -3.11138 0.02171 0.00820 3.14129</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">0.000150 0.000026 0.006184 0.001348</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.336391e-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="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 1 1 2 3 3 4 4 5 6 7 8 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">5 7 8 9 20 14 16 13 29 17 19 33 34 16 18 19 19 21 21 31 32 14 15 22 17 23 16 24 25 26 27 28 20 30 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.7413 1.6927 1.753 1.574 1.4149 1.5047 1.4719 1.4611 0.9897 1.4774 1.2666 1.0205 0.99 1.4998 1.3821 1.4677 1.3856 1.3489 1.3693 1.0175 1.0187 1.5428 1.5471 1.1115 1.5275 1.1052 1.5426 1.0993 1.1045 1.1016 1.1059 1.1033 1.374 1.0961 1.4423</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">5 5 5 7 7 8 14 13 1 1 1 16 16 18 19 21 21 31 4 4 4 14 14 15 3 3 3 13 13 17 13 13 13 16 16 24 3 3 3 10 10 15 5 5 5 14 14 27 10 10 20 6 6 10 2 2 18 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 1 1 1 3 4 5 7 8 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">7 8 9 8 9 9 16 29 17 33 34 18 19 19 21 31 32 32 14 15 22 15 22 22 13 17 23 17 23 23 16 24 25 24 25 25 10 15 26 15 26 26 14 27 28 27 28 28 20 30 30 10 11 11 18 21 21 12 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">105.6464 100.1426 114.5235 102.8576 116.1181 115.6331 110.8471 109.8083 121.3066 112.0409 114.2328 123.3692 114.5953 121.8384 121.3674 121.0382 118.1701 120.7694 106.5486 114.6969 110.7162 103.3574 110.6006 110.5789 104.4576 110.2396 107.834 113.7982 109.3781 110.8034 104.3285 114.638 108.67 111.5458 109.0379 108.453 109.2488 105.2907 109.3858 113.5174 107.0518 112.2905 113.0234 110.0537 104.1777 111.1954 108.2046 109.9193 118.3782 119.8874 121.6887 117.4939 125.4097 117.096 120.6615 118.9404 120.3861 119.1134 120.8585 120.026</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="86">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">7 8 9 5 8 9 5 7 9 16 16 16 14 14 14 29 29 29 1 1 1 18 18 18 19 19 19 16 16 19 19 16 16 18 18 21 21 19 19 31 31 32 32 4 4 4 15 15 15 22 22 22 4 4 4 14 14 14 22 22 22 3 3 3 13 13 13 23 23 23 13 13 13 24 24 24 25 25 25 10 10 30 30 2 2 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">5 5 5 7 7 7 8 8 8 14 14 14 16 16 16 13 13 13 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">17 17 17 33 33 33 34 34 34 13 17 23 10 15 26 14 15 22 14 27 28 3 15 26 3 15 26 20 30 20 30 6 11 6 11 6 10 12 20 11 20 11 20 3 17 23 3 17 23 3 17 23 16 24 25 16 24 25 16 24 25 5 27 28 5 27 28 5 27 28 3 10 26 3 10 26 3 10 26 2 21 2 21 11 12 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">75.2373 -31.3135 -155.6926 -45.2373 59.3294 -173.3622 -130.5282 120.6963 -6.9191 13.5547 136.1839 -102.7341 -114.1947 8.0565 128.9242 -175.3013 71.0005 -54.9831 -80.4584 44.5235 162.3177 4.0465 -113.1211 122.3961 -170.9276 71.9049 -52.5779 -177.6004 -0.0164 -2.9807 174.6032 -1.8812 178.3363 -176.9406 3.2769 178.6075 -1.6293 -179.6431 -0.1595 179.0229 -0.4651 0.7312 -178.7568 -150.5565 89.1675 -35.3455 -29.3217 -149.5978 85.8893 89.0509 -31.2252 -155.7381 149.9535 -87.7603 33.7428 34.3959 156.682 -81.8149 -83.9918 38.2943 159.7974 67.5172 -56.8435 -177.654 -175.5189 60.1204 -60.6901 -51.7751 -176.1358 63.0537 -26.4069 93.0456 -145.3521 -150.7012 -31.2487 90.3536 89.5472 -151.0003 -29.398 179.8073 1.0822 2.2691 -176.456 -178.2395 1.2394 0.5073</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="-3.646085"
                                 y3="-1.131861"
                                 z3="0.405231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="0.902561"
                                 y3="-3.224787"
                                 z3="-0.838252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.910893"
                                 y3="0.886245"
                                 z3="0.85895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.497856"
                                 y3="3.923678"
                                 z3="-0.500607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.5888"
                                 y3="0.140766"
                                 z3="-0.635608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.133414"
                                 y3="1.547196"
                                 z3="0.136037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.133788"
                                 y3="-0.551597"
                                 z3="1.839259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.275536"
                                 y3="-1.965707"
                                 z3="-0.057398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.898329"
                                 y3="-1.875609"
                                 z3="0.403444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="1.26512"
                                 y3="0.204908"
                                 z3="0.177027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="3.412808"
                                 y3="-0.593155"
                                 z3="-0.705257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="3.632007"
                                 y3="-2.747638"
                                 z3="-1.560262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.810728"
                                 y3="2.69128"
                                 z3="-0.738085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.72986"
                                 y3="1.621513"
                                 z3="-0.10148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.508815"
                                 y3="2.620179"
                                 z3="0.044704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.466283"
                                 y3="1.303755"
                                 z3="0.825847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.314314"
                                 y3="0.620184"
                                 z3="-1.101528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.694732"
                                 y3="-1.035247"
                                 z3="-0.051683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.704443"
                                 y3="0.448023"
                                 z3="-0.134325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.454761"
                                 y3="-2.029858"
                                 z3="-0.615004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.844507"
                                 y3="-1.79903"
                                 z3="-0.958636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.666012"
                                 y3="2.566843"
                                 z3="-1.830904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.529493"
                                 y3="2.100024"
                                 z3="0.521402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.404654"
                                 y3="2.708711"
                                 z3="-0.604746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.59028"
                                 y3="3.476312"
                                 z3="0.748017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.768757"
                                 y3="1.378287"
                                 z3="1.898034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.617866"
                                 y3="-0.211002"
                                 z3="-1.331861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.610075"
                                 y3="1.125536"
                                 z3="-2.049286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.004245"
                                 y3="4.679694"
                                 z3="-0.882463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.366715"
                                 y3="-1.196744"
                                 z3="0.227405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.312448"
                                 y3="-3.689396"
                                 z3="-1.703837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.607564"
                                 y3="-2.547203"
                                 z3="-1.742771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.212171"
                                 y3="-0.150513"
                                 z3="1.891695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.360488"
                                 y3="-2.932884"
                                 z3="-0.232658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 13 F 1 N 3 O 7 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.08436419999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13FN3O7P/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(20-7)3-19-21(16,17)18/h2,5-7,14,16-17H,1,3,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,18,17,20,13,14,16,21,19,2,12,11,10,4,6,7,8,9,5,3,1/E:(16,17)/CRV:2.3,4.3,8.3,9.3,12.2,15.1,18.1,21.4/rA:34P4FOOOO1OOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;;s1;s1;s1;;;;s4;s3s13;s13;s3s10s15;s5s14;s10;s6s10s11;s2s18;s11s12s20;s13;s14;s15;s15;s16;s17;s17;s4;s18;s12;s12;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 5.159144 0.000000 3.429269 4.803092 0.000000 5.567217 7.548282 3.379189 0.000000 1.645055 5.616078 3.156046 4.324430 0.000000 7.294616 5.357030 4.161235 5.244201 6.910980 0.000000 1.629598 5.532370 2.823058 5.308421 2.609860 6.825227 0.000000 1.669649 3.506468 3.291743 5.957019 2.548768 6.452491 2.516667 0.000000 1.456461 6.083783 4.871855 6.783233 2.619210 8.734758 2.632143 2.664495 0.000000 5.094994 3.595142 2.379973 4.682144 4.921893 2.300856 4.762951 4.159660 6.509064 0.000000 7.165986 3.639301 4.830089 6.675199 7.040313 2.316665 7.023831 5.887349 8.482270 2.455177 0.000000 7.710027 2.863363 6.300447 8.482029 7.831853 4.644526 7.883865 6.145655 8.796773 4.163875 2.328278 0.000000 4.895184 6.159971 2.412199 1.430855 3.772706 4.198723 4.749270 4.929151 6.234424 3.365802 5.350406 7.070764 0.000000 3.392601 5.564090 1.460737 2.347997 2.435890 4.869638 3.234175 3.628754 4.745946 3.324792 5.631726 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  </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">
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                                 id="a21"
                                 x3="2.973422"
                                 y3="-1.748241"
                                 z3="-0.848156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.498474"
                                 y3="1.980394"
                                 z3="-1.824908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.35381"
                                 y3="2.440989"
                                 z3="0.580405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.436528"
                                 y3="2.716933"
                                 z3="-0.445195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.325825"
                                 y3="3.393415"
                                 z3="0.781964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.771105"
                                 y3="1.316088"
                                 z3="1.853031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.230092"
                                 y3="0.179994"
                                 z3="-1.543351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.313463"
                                 y3="1.627572"
                                 z3="-1.594652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.734276"
                                 y3="4.341293"
                                 z3="-1.777065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.392777"
                                 y3="-1.120572"
                                 z3="-0.414469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.448131"
                                 y3="-3.536088"
                                 z3="-1.810207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.818166"
                                 y3="-2.550881"
                                 z3="-1.275421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.87256"
                                 y3="-0.147359"
                                 z3="1.835233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.540207"
                                 y3="-2.884062"
                                 z3="-0.601132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 13 F 1 N 3 O 7 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.08436419999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13FN3O7P/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(20-7)3-19-21(16,17)18/h2,5-7,14,16-17H,1,3,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,18,17,20,13,14,16,21,19,2,12,11,10,4,6,7,8,9,5,3,1/E:(16,17)/CRV:2.3,4.3,8.3,9.3,12.2,15.1,18.1,21.4/rA:34P4FOOOO1OOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;;s1;s1;s1;;;;s4;s3s13;s13;s3s10s15;s5s14;s10;s6s10s11;s2s18;s11s12s20;s13;s14;s15;s15;s16;s17;s17;s4;s18;s12;s12;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 5.429869 0.000000 3.265493 5.002112 0.000000 5.817736 7.332582 3.617938 0.000000 1.741260 6.084187 3.044529 4.462601 0.000000 7.130560 5.487314 4.135747 5.492956 7.100075 0.000000 1.692694 5.630748 2.623927 5.795550 2.736246 6.237033 0.000000 1.752993 3.762752 3.293870 5.917492 2.679557 6.496795 2.694217 0.000000 1.574048 6.457226 4.813848 7.191312 2.790137 8.648498 2.772848 2.817445 0.000000 5.001802 3.673766 2.423099 4.694263 5.086656 2.339808 4.413407 4.186247 6.516374 0.000000 7.126263 3.699472 4.850756 6.666140 7.393401 2.357476 6.553897 5.986397 8.536810 2.434402 0.000000 7.781095 2.812806 6.344211 8.315357 8.293533 4.700136 7.543898 6.286949 8.973769 4.129922 2.343469 0.000000 4.929515 5.937810 2.409045 1.461116 3.887164 4.403661 4.822000 4.774938 6.424810 3.275278 5.349010 6.950917 0.000000 3.517749 5.800952 1.504698 2.408154 2.506266 5.017420 3.418867 3.737389 4.985361 3.445789 5.824745 7.274678 1.542796 0.000000 5.553742 5.919443 2.396642 2.533219 4.882975 3.015747 4.994719 5.338310 7.109288 2.544693 4.439675 6.399663 1.547070 2.424143 0.000000 4.655315 4.960107 1.471920 3.725492 4.464915 2.687679 3.866920 4.367034 6.206155 1.499777 3.762793 5.624116 2.440169 2.450927 1.542640 0.000000 2.808608 5.576377 2.487509 3.238912 1.477422 6.168068 3.463479 2.964524 4.115722 4.233231 6.504434 7.528574 2.572044 1.527515 3.765793 3.650931 0.000000 4.384668 2.423427 2.756754 5.276707 4.705072 3.607273 4.149688 3.189450 5.798319 1.382113 2.829329 3.686150 3.819809 3.709689 3.589447 2.537685 3.989890 0.000000 6.433820 4.223713 3.756750 5.544461 6.541908 1.266591 5.719058 5.564682 7.925503 1.467674 1.385554 3.626133 4.254632 4.729391 3.168793 2.497138 5.632784 2.490876 0.000000 5.387374 1.414941 4.128392 6.440860 5.862925 4.073240 5.261684 3.932538 6.652427 2.367165 2.428037 2.435537 5.007568 5.039938 4.729085 3.773105 5.174178 1.374046 2.810399 0.000000 6.715809 2.461161 5.010424 7.057081 7.134660 3.567978 6.385914 5.344971 8.017284 2.760738 1.348861 1.369340 5.667552 5.966119 5.073617 4.254968 6.337304 2.443987 2.384287 1.442293 0.000000 5.085619 5.317291 2.913654 2.125882 4.104522 4.555756 5.231276 4.581500 6.561924 3.217279 5.043217 6.377925 1.111534 2.196016 2.199505 2.893361 2.655702 3.490063 4.174480 4.498445 5.187565 0.000000 3.847522 6.832563 2.122273 2.464782 2.723431 5.573321 3.569677 4.484980 5.169080 4.285021 6.676775 8.260036 2.175553 1.105150 2.875138 3.039661 2.180317 4.688703 5.480527 6.046733 6.926026 3.072450 0.000000 6.446291 5.933650 3.323201 3.082156 5.816172 2.531352 5.928625 6.004031 8.016528 2.647357 3.961798 5.983759 2.240542 3.403622 1.099345 2.198616 4.596184 3.771120 2.801789 4.670312 4.739430 2.488038 3.936326 0.000000 6.016875 6.932385 2.886472 2.617777 5.281578 3.443769 5.282358 6.076836 7.520572 3.427816 5.250942 7.339728 2.169656 2.827587 1.104521 2.170552 4.312713 4.549079 3.906193 5.720804 6.008635 3.077642 2.850998 1.788074 0.000000 5.130058 5.572927 2.111070 4.474076 5.127060 2.524496 4.006254 5.021575 6.607314 2.105214 3.972921 5.977472 3.360224 3.244220 2.209650 1.101642 4.523301 3.227422 2.665470 4.344222 4.640768 3.947198 3.556694 2.772543 2.379232 0.000000 2.951984 4.630287 2.730600 3.769156 2.127507 5.983549 3.759147 2.438988 4.264639 3.870645 5.934089 6.695946 2.847376 2.185820 3.946992 3.698133 1.105893 3.342904 5.258006 4.365790 5.592669 2.513805 3.104471 4.591961 4.718673 4.672612 0.000000 3.664126 6.425852 3.431325 2.980853 2.049070 6.889072 4.441724 3.904892 4.757657 5.103413 7.311924 8.339589 2.804721 2.145635 4.236149 4.462176 1.103350 4.925277 6.430840 6.055792 7.174837 2.846342 2.512659 5.007033 4.691580 5.354180 1.808813 0.000000 6.702123 7.655112 4.368443 0.989721 5.367220 5.544350 6.687197 6.644452 8.096792 5.026279 6.727893 8.389371 2.023488 3.286111 2.821035 4.213199 4.060636 5.676221 5.672436 6.722657 7.189737 2.373128 3.433906 3.020731 2.927613 4.959398 4.428148 3.748302 0.000000 3.340416 2.686832 2.374648 5.095702 3.721341 4.485101 3.354873 2.120261 4.744583 2.149754 3.924101 4.592252 3.692117 3.208962 3.820562 2.769757 3.181909 1.096098 3.481484 2.161421 3.451572 3.408299 4.185707 4.251323 4.724820 3.526116 2.518248 4.180375 5.639615 0.000000 7.779220 2.466732 6.753164 8.804556 8.383843 5.606103 7.711434 6.181552 8.851221 4.727090 3.272185 1.017526 7.429738 7.644864 7.046605 6.220962 7.705162 4.008309 4.462252 2.642726 2.085014 6.782881 8.666198 6.708954 8.030327 6.642996 6.791369 8.510523 8.918898 4.747144 0.000000 8.691254 3.831112 7.036974 8.866085 9.169996 4.791254 8.348621 7.247514 9.915099 4.706258 2.522198 1.018683 7.544238 7.981930 6.849374 6.159393 8.354908 4.496214 3.905384 3.350079 2.056664 7.007214 8.933090 6.314635 7.729723 6.412439 7.563557 9.147938 8.864723 5.471832 1.770204 0.000000 2.281022 5.341780 1.668184 5.021602 2.819733 5.286806 1.020486 2.871617 3.634979 3.546511 5.787163 7.006597 3.976102 2.687265 4.004243 2.863270 3.104983 3.512723 4.842055 4.743745 5.766016 4.451076 2.916460 4.935036 4.298762 3.021748 3.413183 4.121977 5.873022 2.863225 7.285772 7.760084 0.000000 2.340442 3.701766 4.258406 6.841401 3.441647 7.221166 3.389783 0.989989 2.890062 4.908503 6.447085 6.403129 5.702974 4.713565 6.265612 5.259338 3.835391 3.757878 6.204605 4.208649 5.634822 5.415647 5.457741 6.870945 7.038026 5.884638 3.220619 4.683998 7.539891 2.784995 6.143874 7.396710 3.724402 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3655272 0.2026486 0.1497587</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= 238 238 238 238 238 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 12246 NPrTT= 62607 LenC2= 10641 LenP2D= 33752.</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= 244 RedAO= T EigKep= 1.82D-03 NBF= 244</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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= 238 238 238 238 238 MxSgAt= 34 MxSgA2= 34.</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">-1480.60335183536</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1479.84297188109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.760379954270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1480.68703338287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.844061501783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1480.80336199656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.116328613688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.17824314509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.374881148529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.20335339718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025110252092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.21476460741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011411210231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.21658321811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001818610701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.21690296705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000319748934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.21698225574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079288698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.21698873123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006475488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.21672551930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000263211930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.21672519178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000327526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.21672607047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000878696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.21672637276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000302285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.21672640860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.21672641175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.21672641206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.21672641205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.21672641206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-1481.21672641</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.476659525611e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.585074818357e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.578347412816e+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=454274089.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      200154 IEndB=      200154 NGot=   939524096 MDV=   492602948</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   492602948 LenY=   492542971</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=  29890 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">1.67819513e+00 -3.37309765e-01 -1.35046654e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">15 9 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.074944976 0.040225712 0.006536075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023298439 -0.058313065 -0.012225722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004063290 -0.009468698 0.017137857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017512018 0.019116136 0.003835081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013309259 0.012771158 -0.019050245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035936084 0.068090105 0.017490088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015286023 0.017006113 0.039262078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027760977 -0.026580874 -0.011917294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.119713452 -0.069555130 0.002123391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003100400 -0.011514643 -0.006805847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001938117 -0.008038537 -0.003153630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005199536 -0.000113241 0.004252161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002744085 -0.003479870 0.003913337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005227698 0.002047731 -0.008004834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017514110 0.007737151 -0.003911473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013953916 -0.006450712 0.013210649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001087399 0.024193586 -0.024341655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001895835 0.008672445 0.005622111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036080842 -0.057152445 -0.009119798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027729477 0.042233044 0.005962677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002233593 0.016033226 0.003017619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001694038 -0.007159154 0.001226220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004357826 0.000027028 -0.014286523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005387731 -0.004754879 0.004356694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005690306 -0.004690916 -0.000714788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004822210 0.002487554 -0.009641992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001498980 0.003875739 0.001492697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007597364 0.000518251 0.004957528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003625981 0.006614702 -0.003777537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010268164 -0.001179517 -0.003845330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007142194 -0.010610929 -0.001976851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004255531 0.006503937 0.000273116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005104171 0.000253162 -0.001245510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001812680 0.000655831 -0.000650351</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.119713452</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.022873845</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">-1481.26862295968</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.26865143333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028473650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.26865092590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000507427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.26865186414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000938242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.26865189560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.26865193262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.26865193388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.26865193397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.26865193397</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">-1481.26865193</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.475266505255e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.518721351811e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.545990092334e+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=454274089.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      200154 IEndB=      200154 NGot=   939524096 MDV=   492602948</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   492602948 LenY=   492542971</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=  29890 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="244">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244</array>
                     <array dataType="xsd:string" dictRef="x:label" size="244">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.475266505255D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7289.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-24T23:25:10.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">P F O O O O O O O N N N C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">1.460160 -0.166329 -0.355737 -0.435153 -0.476673 -0.218326 -0.696774 -0.764653 -0.580689 -0.249790 -0.049476 -0.612500 -0.155476 -0.035288 -0.501724 0.002910 -0.360442 -0.200790 0.037865 0.133999 0.107483 0.236723 0.304269 0.292209 0.247368 0.280110 0.262714 0.242287 0.351576 0.364416 0.332582 0.346528 0.435707 0.420913</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="244">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">P F O O O O O O O N N N C C C C C C C C C H H H H H H H H H H H H H</array>
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                            size="3">1.53524249e+00 2.23186356e-01 -2.40915159e+00</array>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1481.2686519</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.451E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.937E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-25.0839332,18.1162099,6.9677232,-17.3273456,1.1394827,2.7962192</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H13F1N3O7P1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.5352425 0.2231864 -2.4091516</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000026221 -0.000019810 -0.000021177</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000002156 -0.000006871 -0.000040235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000051785 0.000152215 -0.000017660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000056866 -0.000020771 0.000008078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000639 -0.000016279 -0.000031813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000100831 0.000041167 0.000003237</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001729 -0.000028524 0.000050637</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000014341 0.000005575 0.000009621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000028836 0.000027362 0.000012563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000032755 -0.000050979 -0.000050577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000036089 0.000017111 0.000055162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000008861 -0.000015242 -0.000003222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000013882 -0.000001398 0.000022216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000010165 -0.000001980 0.000013161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000014954 -0.000002230 0.000017459</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000426 0.000005423 0.000006323</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        x3="1.03571073"
                        y3="-3.10238089"
                        z3="-1.53291514"/>
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                        z3="0.80422484"/>
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                        x3="-1.34129692"
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                        z3="-1.18947432"/>
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                        x3="-3.83292448"
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                        z3="-0.14745154"/>
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                        x3="3.10539733"
                        y3="1.36333541"
                        z3="0.89286071"/>
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                        y3="2.57086834"
                        z3="0.05919678"/>
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                        y3="1.22522433"
                        z3="0.81196207"/>
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                        y3="-0.98028912"
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                        y3="0.32510892"
                        z3="0.29544965"/>
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                        x3="1.5446852"
                        y3="-1.92663949"
                        z3="-0.9323867"/>
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                        x3="2.9734223"
                        y3="-1.74824126"
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                        y3="1.98039384"
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                        y3="4.34129301"
                        z3="-1.77706479"/>
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                        x3="-0.39277657"
                        y3="-1.1205722"
                        z3="-0.4144686"/>
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                        y3="-3.53608752"
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                        x3="-1.87255964"
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                        z3="1.83523304"/>
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                        id="a34"
                        x3="-2.54020689"
                        y3="-2.8840617"
                        z3="-0.60113241"/>
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                  <bond atomRefs2="a1 a8" order="S"/>
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                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.08436419999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H13FN3O7P/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(20-7)3-19-21(16,17)18/h2,5-7,14,16-17H,1,3,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,18,17,20,13,14,16,21,19,2,12,11,10,4,6,7,8,9,5,3,1/E:(16,17)/CRV:2.3,4.3,8.3,9.3,12.2,15.1,18.1,21.4/rA:34P4FOOOO1OOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;;s1;s1;s1;;;;s4;s3s13;s13;s3s10s15;s5s14;s10;s6s10s11;s2s18;s11s12s20;s13;s14;s15;s15;s16;s17;s17;s4;s18;s12;s12;s7;s8;/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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000188953</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H13FN3O7P)]</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>
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                        x3="-3.53908"
                        y3="-1.21735"
                        z3="0.70347"/>
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                        x3="1.03571"
                        y3="-3.10238"
                        z3="-1.53292"/>
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                        id="a3"
                        x3="-0.99442"
                        y3="0.82667"
                        z3="0.80423"/>
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                        id="a4"
                        x3="-1.3413"
                        y3="3.82573"
                        z3="-1.18947"/>
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                        id="a5"
                        x3="-3.83292"
                        y3="0.27315"
                        z3="-0.14745"/>
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                        id="a6"
                        x3="3.1054"
                        y3="1.36334"
                        z3="0.89286"/>
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                        id="a7"
                        x3="-2.62815"
                        y3="-0.79339"
                        z3="2.0657"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-2.34491"
                        y3="-1.94575"
                        z3="-0.35311"/>
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                        id="a9"
                        x3="-4.82728"
                        y3="-2.0809"
                        z3="0.97262"/>
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                        id="a10"
                        x3="1.24253"
                        y3="0.1484"
                        z3="0.16597"/>
                  <atom elementType="N"
                        id="a11"
                        x3="3.50072"
                        y3="-0.65912"
                        z3="-0.25217"/>
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                        id="a12"
                        x3="3.81411"
                        y3="-2.69618"
                        z3="-1.36753"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.75117"
                        y3="2.5234"
                        z3="-0.88853"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.80327"
                        y3="1.74169"
                        z3="-0.07477"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.47071"
                        y3="2.57087"
                        z3="0.0592"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.42249"
                        y3="1.22522"
                        z3="0.81196"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.76954"
                        y3="0.92985"
                        z3="-0.93532"/>
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                        id="a18"
                        x3="0.69431"
                        y3="-0.98029"
                        z3="-0.41347"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.69377"
                        y3="0.32511"
                        z3="0.29545"/>
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                        id="a20"
                        x3="1.54469"
                        y3="-1.92664"
                        z3="-0.93239"/>
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                        id="a21"
                        x3="2.97342"
                        y3="-1.74824"
                        z3="-0.84816"/>
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                        id="a22"
                        x3="-0.49847"
                        y3="1.98039"
                        z3="-1.82491"/>
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                        id="a23"
                        x3="-2.35381"
                        y3="2.44099"
                        z3="0.58041"/>
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                        id="a24"
                        x3="1.43653"
                        y3="2.71693"
                        z3="-0.4452"/>
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                        id="a25"
                        x3="0.32583"
                        y3="3.39342"
                        z3="0.78196"/>
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                        id="a26"
                        x3="0.77111"
                        y3="1.31609"
                        z3="1.85303"/>
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                        id="a27"
                        x3="-2.23009"
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                        z3="-1.54335"/>
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                        z3="-1.59465"/>
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                        y3="-3.53609"
                        z3="-1.81021"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.81817"
                        y3="-2.55088"
                        z3="-1.27542"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.87256"
                        y3="-0.14736"
                        z3="1.83523"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.54021"
                        y3="-2.88406"
                        z3="-0.60113"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
               </bondArray>
               <formula concise="C 9 H 13 F 1 N 3 O 7 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.08436419999987</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/C9H13FN3O7P/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(20-7)3-19-21(16,17)18/h2,5-7,14,16-17H,1,3,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,18,17,20,13,14,16,21,19,2,12,11,10,4,6,7,8,9,5,3,1/E:(16,17)/CRV:2.3,4.3,8.3,9.3,12.2,15.1,18.1,21.4/rA:34P4FOOOO1OOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;;s1;s1;s1;;;;s4;s3s13;s13;s3s10s15;s5s14;s10;s6s10s11;s2s18;s11s12s20;s13;s14;s15;s15;s16;s17;s17;s4;s18;s12;s12;s7;s8;/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-23883.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=000188953-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">000188953</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">31 19 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">30.9737634 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">1 1 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000305 0.000071 0.075994 0.024895</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">-1.113831e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2016.1961282411</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">244</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">568</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">244</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">84</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">84</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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="-3.539081"
                                 y3="-1.217347"
                                 z3="0.703468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="1.035711"
                                 y3="-3.102381"
                                 z3="-1.532915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.994424"
                                 y3="0.826672"
                                 z3="0.804225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.341297"
                                 y3="3.825725"
                                 z3="-1.189474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.832924"
                                 y3="0.27315"
                                 z3="-0.147452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.105397"
                                 y3="1.363335"
                                 z3="0.892861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.628149"
                                 y3="-0.793393"
                                 z3="2.065701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.344907"
                                 y3="-1.945754"
                                 z3="-0.35311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.82728"
                                 y3="-2.080903"
                                 z3="0.972618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="1.242534"
                                 y3="0.148402"
                                 z3="0.165965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="3.500717"
                                 y3="-0.659117"
                                 z3="-0.252174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="3.814114"
                                 y3="-2.696177"
                                 z3="-1.367527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.751169"
                                 y3="2.523401"
                                 z3="-0.888534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.803274"
                                 y3="1.741689"
                                 z3="-0.074765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.470706"
                                 y3="2.570868"
                                 z3="0.059197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.422489"
                                 y3="1.225224"
                                 z3="0.811962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.769542"
                                 y3="0.929853"
                                 z3="-0.935319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.694307"
                                 y3="-0.980289"
                                 z3="-0.413466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.693767"
                                 y3="0.325109"
                                 z3="0.29545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.544685"
                                 y3="-1.926639"
                                 z3="-0.932387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.973422"
                                 y3="-1.748241"
                                 z3="-0.848156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.498474"
                                 y3="1.980394"
                                 z3="-1.824908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.35381"
                                 y3="2.440989"
                                 z3="0.580405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.436528"
                                 y3="2.716933"
                                 z3="-0.445195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.325825"
                                 y3="3.393415"
                                 z3="0.781964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.771105"
                                 y3="1.316088"
                                 z3="1.853031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.230092"
                                 y3="0.179994"
                                 z3="-1.543351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.313463"
                                 y3="1.627572"
                                 z3="-1.594652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.734276"
                                 y3="4.341293"
                                 z3="-1.777065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.392777"
                                 y3="-1.120572"
                                 z3="-0.414469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.448131"
                                 y3="-3.536088"
                                 z3="-1.810207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.818166"
                                 y3="-2.550881"
                                 z3="-1.275421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.87256"
                                 y3="-0.147359"
                                 z3="1.835233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.540207"
                                 y3="-2.884062"
                                 z3="-0.601132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 13 F 1 N 3 O 7 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.08436419999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13FN3O7P/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(20-7)3-19-21(16,17)18/h2,5-7,14,16-17H,1,3,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,18,17,20,13,14,16,21,19,2,12,11,10,4,6,7,8,9,5,3,1/E:(16,17)/CRV:2.3,4.3,8.3,9.3,12.2,15.1,18.1,21.4/rA:34P4FOOOO1OOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;;s1;s1;s1;;;;s4;s3s13;s13;s3s10s15;s5s14;s10;s6s10s11;s2s18;s11s12s20;s13;s14;s15;s15;s16;s17;s17;s4;s18;s12;s12;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 5.429870 0.000000 3.265493 5.002112 0.000000 5.817737 7.332583 3.617938 0.000000 1.741261 6.084186 3.044529 4.462601 0.000000 7.130559 5.487313 4.135746 5.492956 7.100074 0.000000 1.692694 5.630749 2.623926 5.795550 2.736246 6.237033 0.000000 1.752993 3.762752 3.293869 5.917492 2.679557 6.496794 2.694218 0.000000 1.574048 6.457227 4.813848 7.191312 2.790137 8.648497 2.772849 2.817445 0.000000 5.001802 3.673766 2.423099 4.694263 5.086656 2.339807 4.413407 4.186247 6.516374 0.000000 7.126263 3.699472 4.850757 6.666141 7.393401 2.357476 6.553898 5.986396 8.536810 2.434403 0.000000 7.781095 2.812806 6.344211 8.315358 8.293532 4.700135 7.543898 6.286948 8.973769 4.129921 2.343468 0.000000 4.929515 5.937810 2.409044 1.461117 3.887164 4.403660 4.822000 4.774937 6.424810 3.275277 5.349010 6.950916 0.000000 3.517750 5.800953 1.504699 2.408154 2.506266 5.017420 3.418867 3.737389 4.985362 3.445789 5.824746 7.274678 1.542796 0.000000 5.553742 5.919443 2.396642 2.533219 4.882975 3.015747 4.994718 5.338309 7.109287 2.544692 4.439676 6.399663 1.547070 2.424143 0.000000 4.655315 4.960106 1.471919 3.725492 4.464914 2.687678 3.866920 4.367033 6.206155 1.499777 3.762793 5.624116 2.440169 2.450927 1.542640 0.000000 2.808608 5.576377 2.487510 3.238912 1.477422 6.168068 3.463479 2.964523 4.115721 4.233231 6.504434 7.528574 2.572045 1.527516 3.765793 3.650931 0.000000 4.384668 2.423427 2.756754 5.276708 4.705071 3.607273 4.149688 3.189449 5.798319 1.382113 2.829329 3.686150 3.819808 3.709689 3.589446 2.537685 3.989890 0.000000 6.433820 4.223714 3.756750 5.544461 6.541908 1.266591 5.719058 5.564682 7.925503 1.467675 1.385554 3.626133 4.254632 4.729391 3.168793 2.497137 5.632784 2.490877 0.000000 5.387374 1.414941 4.128392 6.440860 5.862924 4.073240 5.261684 3.932538 6.652427 2.367164 2.428037 2.435538 5.007567 5.039938 4.729084 3.773105 5.174177 1.374045 2.810399 0.000000 6.715808 2.461161 5.010423 7.057081 7.134659 3.567977 6.385914 5.344970 8.017283 2.760737 1.348861 1.369340 5.667551 5.966118 5.073616 4.254967 6.337304 2.443987 2.384286 1.442293 0.000000 5.085619 5.317291 2.913654 2.125882 4.104522 4.555756 5.231276 4.581500 6.561924 3.217278 5.043217 6.377925 1.111534 2.196015 2.199505 2.893361 2.655702 3.490063 4.174481 4.498444 5.187564 0.000000 3.847523 6.832564 2.122274 2.464782 2.723432 5.573321 3.569677 4.484980 5.169080 4.285021 6.676776 8.260036 2.175553 1.105151 2.875138 3.039661 2.180317 4.688703 5.480527 6.046733 6.926026 3.072450 0.000000 6.446291 5.933650 3.323201 3.082156 5.816171 2.531352 5.928624 6.004030 8.016528 2.647357 3.961798 5.983759 2.240541 3.403621 1.099345 2.198617 4.596183 3.771120 2.801790 4.670312 4.739430 2.488037 3.936326 0.000000 6.016875 6.932385 2.886472 2.617777 5.281578 3.443769 5.282358 6.076835 7.520572 3.427816 5.250942 7.339728 2.169655 2.827587 1.104521 2.170552 4.312713 4.549079 3.906193 5.720804 6.008634 3.077642 2.850997 1.788074 0.000000 5.130058 5.572927 2.111070 4.474076 5.127059 2.524496 4.006253 5.021574 6.607313 2.105214 3.972921 5.977472 3.360223 3.244220 2.209650 1.101642 4.523301 3.227422 2.665469 4.344221 4.640768 3.947198 3.556694 2.772543 2.379232 0.000000 2.951984 4.630288 2.730601 3.769156 2.127506 5.983550 3.759147 2.438988 4.264638 3.870645 5.934089 6.695947 2.847377 2.185820 3.946992 3.698133 1.105892 3.342904 5.258007 4.365790 5.592669 2.513805 3.104472 4.591961 4.718673 4.672612 0.000000 3.664127 6.425853 3.431325 2.980853 2.049070 6.889071 4.441724 3.904893 4.757657 5.103413 7.311925 8.339589 2.804722 2.145635 4.236149 4.462176 1.103350 4.925278 6.430840 6.055792 7.174837 2.846342 2.512659 5.007032 4.691580 5.354179 1.808814 0.000000 6.702123 7.655112 4.368443 0.989721 5.367220 5.544351 6.687197 6.644452 8.096792 5.026279 6.727894 8.389372 2.023488 3.286111 2.821036 4.213200 4.060636 5.676221 5.672436 6.722657 7.189737 2.373128 3.433906 3.020731 2.927613 4.959399 4.428148 3.748301 0.000000 3.340416 2.686832 2.374648 5.095702 3.721340 4.485101 3.354874 2.120260 4.744582 2.149754 3.924102 4.592252 3.692116 3.208962 3.820562 2.769756 3.181908 1.096099 3.481484 2.161421 3.451572 3.408299 4.185707 4.251323 4.724820 3.526115 2.518248 4.180375 5.639615 0.000000 7.779219 2.466731 6.753164 8.804557 8.383842 5.606103 7.711434 6.181552 8.851221 4.727090 3.272185 1.017526 7.429738 7.644864 7.046605 6.220962 7.705162 4.008309 4.462253 2.642726 2.085015 6.782881 8.666198 6.708955 8.030327 6.642996 6.791369 8.510523 8.918899 4.747144 0.000000 8.691254 3.831112 7.036973 8.866086 9.169996 4.791254 8.348621 7.247513 9.915099 4.706258 2.522197 1.018683 7.544237 7.981930 6.849374 6.159392 8.354908 4.496214 3.905384 3.350079 2.056664 7.007214 8.933090 6.314635 7.729723 6.412438 7.563558 9.147938 8.864723 5.471832 1.770205 0.000000 2.281021 5.341780 1.668184 5.021602 2.819733 5.286806 1.020485 2.871617 3.634978 3.546511 5.787164 7.006597 3.976102 2.687265 4.004242 2.863270 3.104983 3.512723 4.842055 4.743745 5.766016 4.451076 2.916460 4.935036 4.298762 3.021748 3.413183 4.121977 5.873022 2.863226 7.285772 7.760084 0.000000 2.340442 3.701766 4.258406 6.841401 3.441646 7.221166 3.389783 0.989989 2.890062 4.908503 6.447086 6.403129 5.702974 4.713566 6.265612 5.259338 3.835391 3.757879 6.204605 4.208650 5.634822 5.415647 5.457741 6.870945 7.038026 5.884638 3.220619 4.683999 7.539891 2.784995 6.143874 7.396711 3.724402 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H13FN3O7P</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="-3.067984"
                                 y3="-1.426514"
                                 z3="0.369682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="1.95715"
                                 y3="-2.815231"
                                 z3="-1.147874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.803632"
                                 y3="0.893632"
                                 z3="0.760934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.191433"
                                 y3="3.803755"
                                 z3="-1.353367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.40006"
                                 y3="0.008152"
                                 z3="-0.559538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.158001"
                                 y3="1.892089"
                                 z3="1.403539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.41185"
                                 y3="-0.881701"
                                 z3="1.831831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.663154"
                                 y3="-2.03095"
                                 z3="-0.487111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.278552"
                                 y3="-2.426147"
                                 z3="0.483203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="1.562137"
                                 y3="0.463322"
                                 z3="0.461975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="3.93174"
                                 y3="-0.08967"
                                 z3="0.387834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="4.622279"
                                 y3="-2.094764"
                                 z3="-0.60946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.510486"
                                 y3="2.581268"
                                 z3="-0.93301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.575112"
                                 y3="1.697875"
                                 z3="-0.25007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.551765"
                                 y3="2.780993"
                                 z3="0.173859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.545354"
                                 y3="1.450043"
                                 z3="0.953775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.314278"
                                 y3="0.76902"
                                 z3="-1.211406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.229132"
                                 y3="-0.728768"
                                 z3="-0.153057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.951983"
                                 y3="0.805059"
                                 z3="0.786955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.243373"
                                 y3="-1.580521"
                                 z3="-0.518887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.617328"
                                 y3="-1.240333"
                                 z3="-0.241884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.069278"
                                 y3="2.056287"
                                 z3="-1.807789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.286576"
                                 y3="2.34018"
                                 z3="0.300041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.557449"
                                 y3="3.027796"
                                 z3="-0.195257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.216223"
                                 y3="3.592666"
                                 z3="0.843609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.730516"
                                 y3="1.595465"
                                 z3="2.029963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.614856"
                                 y3="0.075942"
                                 z3="-1.714845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.832437"
                                 y3="1.39068"
                                 z3="-1.961361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.567518"
                                 y3="4.375786"
                                 z3="-1.86626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.175273"
                                 y3="-0.991172"
                                 z3="-0.30124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.417403"
                                 y3="-2.977276"
                                 z3="-1.072664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.58097"
                                 y3="-1.835403"
                                 z3="-0.382836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.706822"
                                 y3="-0.157859"
                                 z3="1.689079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.716943"
                                 y3="-2.988965"
                                 z3="-0.730819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 13 F 1 N 3 O 7 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.08436419999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13FN3O7P/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(20-7)3-19-21(16,17)18/h2,5-7,14,16-17H,1,3,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,18,17,20,13,14,16,21,19,2,12,11,10,4,6,7,8,9,5,3,1/E:(16,17)/CRV:2.3,4.3,8.3,9.3,12.2,15.1,18.1,21.4/rA:34P4FOOOO1OOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;;s1;s1;s1;;;;s4;s3s13;s13;s3s10s15;s5s14;s10;s6s10s11;s2s18;s11s12s20;s13;s14;s15;s15;s16;s17;s17;s4;s18;s12;s12;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3655272 0.2026486 0.1497587</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= 12246 NPrTT= 62607 LenC2= 10641 LenP2D= 33752.</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= 244 RedAO= T EigKep= 1.82D-03 NBF= 244</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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= 238 238 238 238 238 MxSgAt= 34 MxSgA2= 34.</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">-1480.63579760044</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1479.54085611044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.094941489999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1480.64246688042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.101610769986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1480.81237846711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.169911586690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.22709700329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.414718536173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.25556501372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028468010431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.26638176885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010816755128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.26819924490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001817476058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.26851494180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000315696892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.26856351877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048576977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.26856868001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005161238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.26860184080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033160793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.26860191488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.26860223188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000317000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.26860244651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000214633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.26860249850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.26860250187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.26860250214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.26860250214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.26860250216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-1481.26860250</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.475266674296e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.518721630682e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.545990225643e+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=454274489.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      200554 IEndB=      200554 NGot=   939524096 MDV=   492602548</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   492602548 LenY=   492542571</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=  29890 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 939523508 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=454084158.</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= 29890 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 3.32D+02 9.50D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.58D+02 3.15D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 8.43D-01 7.40D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 7.40D-04 2.26D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">89 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.54D-07 4.00D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.63D-11 4.80D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 3.45D-15 8.22D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 516 with 105 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 166.58 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">195.529 -7.850 187.215 -2.507 15.871 117.009</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">336.275 -11.635 363.583 -7.885 65.654 222.426</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">PT3062.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-24T23:38:03.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="84">-76.53618 -24.30684 -18.83611 -18.81514 -18.81117 -18.80260 -18.79346 -18.76248 -18.74287 -14.08460 -14.04959 -14.01089 -10.03743 -10.03721 -10.02509 -10.01215 -10.00177 -9.99929 -9.98794 -9.98565 -9.93799 -6.50459 -4.72112 -4.72080 -4.72045 -1.13224 -1.01545 -0.99858 -0.97633 -0.97072 -0.95057 -0.94285 -0.91501 -0.89814 -0.89279 -0.83197 -0.75956 -0.75601 -0.72407 -0.66498 -0.63478 -0.61893 -0.59495 -0.58902 -0.56961 -0.54754 -0.53381 -0.52218 -0.51318 -0.50042 -0.49377 -0.48854 -0.47341 -0.46292 -0.45834 -0.44621 -0.43256 -0.42588 -0.42276 -0.40630 -0.39619 -0.39054 -0.38721 -0.37514 -0.36834 -0.36575 -0.35734 -0.35015 -0.34801 -0.33250 -0.32886 -0.31896 -0.31696 -0.29927 -0.29401 -0.28365 -0.27028 -0.26268 -0.25814 -0.25515 -0.23892 -0.23792 -0.22456 -0.21683</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="160">-0.09144 -0.07623 -0.04518 -0.02435 -0.00419 -0.00049 0.01604 0.02461 0.04827 0.04882 0.05355 0.05683 0.06028 0.07272 0.07934 0.08058 0.08901 0.09660 0.09832 0.10304 0.11856 0.11977 0.13101 0.14123 0.14463 0.15696 0.16741 0.17153 0.19247 0.19628 0.20534 0.20844 0.21968 0.22382 0.22676 0.24174 0.25605 0.26582 0.27810 0.27993 0.28638 0.30257 0.30794 0.31205 0.32500 0.33473 0.33837 0.34013 0.35341 0.36184 0.36970 0.37396 0.37920 0.38226 0.39252 0.39645 0.40053 0.41131 0.42242 0.42589 0.44111 0.44911 0.45225 0.47040 0.49433 0.49588 0.50957 0.51374 0.53059 0.54091 0.54594 0.58567 0.60262 0.60437 0.61470 0.64132 0.64609 0.66192 0.67445 0.67945 0.69160 0.70753 0.72310 0.73445 0.74589 0.77125 0.77594 0.78416 0.79079 0.80779 0.81530 0.82120 0.83364 0.84203 0.86174 0.88142 0.88365 0.89056 0.89963 0.90947 0.92332 0.92632 0.92896 0.94155 0.95848 0.97234 0.99003 0.99332 1.01062 1.03770 1.04628 1.06005 1.08376 1.09442 1.11446 1.12794 1.14226 1.15631 1.18156 1.19683 1.23626 1.27374 1.30782 1.34694 1.38280 1.44270 1.45245 1.51381 1.54811 1.58750 1.67826 1.69400 1.76090 1.83762 1.91128 4.56657 4.59989 4.70205 6.12391 22.26645 22.39357 22.40470 22.47855 22.52886 22.54841 22.58719 22.62186 22.65734 31.43817 31.46125 31.52638 41.37400 41.43081 41.46638 41.48022 41.50782 41.55743 41.56206 52.95834 166.46415</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">P F O O O O O O O N N N C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">1.399104 -0.200133 -0.421485 -0.430903 -0.489834 -0.260493 -0.669490 -0.733620 -0.587948 -0.222259 -0.030703 -0.615781 -0.129689 -0.002167 -0.492880 0.014463 -0.319219 -0.205069 0.053109 0.137109 0.119104 0.216287 0.275282 0.289463 0.251947 0.295622 0.228987 0.262600 0.358572 0.371281 0.343119 0.346686 0.437684 0.411253</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">P F O O O O O O O N N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">1.399104 -0.200133 -0.421485 -0.072331 -0.489834 -0.260493 -0.231806 -0.322366 -0.587948 -0.222259 -0.030703 0.074024 0.086598 0.273115 0.048530 0.310085 0.172368 0.166212 0.053109 0.137109 0.119104</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.82765269e+00 3.59050555e-01 -2.17758855e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.95528876e+02 -7.85042704e+00 1.87214627e+02 -2.50725784e+00 1.58713896e+01 1.17009388e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-9.2486 -7.1140 -0.0006 0.0007 0.0007 10.2418 27.0801 40.2260 55.1858</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="96">26.5961 40.2088 55.1441 60.8559 84.4347 91.2939 121.5355 143.9900 153.7130 177.9868 189.7367 195.1845 218.3729 231.8188 255.7879 263.6739 270.1468 291.2408 305.7074 315.0607 328.8750 340.6768 356.2762 370.9905 383.0526 411.7581 433.9500 467.4613 473.1520 512.9946 518.2086 523.0139 570.2836 580.1696 598.6822 611.4103 650.3743 664.5994 704.1213 718.5707 737.8217 750.6212 771.5822 778.8109 801.8919 832.2489 892.0860 917.5511 953.8045 971.0340 978.3657 982.8140 1000.1666 1006.0291 1034.3125 1043.0064 1056.5151 1077.5865 1082.6603 1111.5891 1151.0051 1173.5752 1201.2386 1205.3137 1228.4578 1239.2330 1246.8294 1272.3066 1275.8959 1286.9642 1316.5463 1319.9221 1334.7632 1372.5596 1381.8940 1402.1690 1444.1619 1471.2578 1495.7332 1512.9231 1583.6149 1627.3943 1654.3178 2964.1278 3014.7484 3039.3765 3047.4251 3061.3737 3075.0244 3093.7160 3123.5934 3124.9806 3539.0757 3580.5223 3609.2026 3693.4483</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">6.5049 10.2480 8.7703 7.0632 7.2607 7.1563 5.5350 5.7168 9.5944 3.0803 7.0831 6.6133 5.3814 2.0686 6.2683 5.9767 4.6686 1.1263 6.9025 2.8455 5.8094 7.5443 5.2180 6.0251 4.4587 3.6216 4.8486 3.4969 9.7268 3.0904 1.1763 3.8908 5.4648 1.2308 8.9058 4.7490 6.2423 8.7447 9.1111 7.5398 9.3530 7.9718 2.0090 2.0566 3.7464 3.9807 2.2503 3.1170 5.8154 1.5080 2.6807 1.3658 2.7901 2.3958 3.4786 3.1427 3.3544 2.7372 3.6811 2.2809 2.1898 1.7217 1.7384 2.0038 1.3383 1.2898 1.3581 1.5829 1.4361 1.3844 1.5865 1.3010 1.3016 1.2968 1.7011 1.5771 1.0855 1.0894 6.7659 4.0393 2.5479 2.4030 6.3126 1.0846 1.0607 1.0649 1.0832 1.0695 1.0886 1.1052 1.1021 1.0970 1.0448 1.0667 1.0664 1.1054</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0027 0.0098 0.0157 0.0154 0.0305 0.0351 0.0482 0.0698 0.1336 0.0575 0.1502 0.1484 0.1512 0.0655 0.2416 0.2448 0.2007 0.0563 0.3801 0.1664 0.3702 0.5159 0.3902 0.4886 0.3855 0.3618 0.5380 0.4502 1.2830 0.4792 0.1861 0.6271 1.0471 0.2441 1.8807 1.0460 1.5557 2.2757 2.6614 2.2938 2.9999 2.6464 0.7047 0.7350 1.4194 1.6245 1.0551 1.5461 3.1171 0.8378 1.5118 0.7773 1.6444 1.4286 2.1926 2.0143 2.2061 1.8727 2.5422 1.6605 1.7093 1.3971 1.4780 1.7151 1.1899 1.1670 1.2440 1.5097 1.3774 1.3509 1.6202 1.3354 1.3663 1.4394 1.9140 1.8269 1.3338 1.3894 8.9183 5.4473 3.7647 3.7496 10.1788 5.6147 5.6799 5.7961 5.9267 5.9058 6.0650 6.2321 6.3356 6.3116 7.7100 8.0569 8.1844 8.8843</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">1.8949 2.5200 1.0156 0.0912 6.7812 8.1757 2.7583 4.9279 1.1310 35.9416 5.7251 4.0320 5.4006 46.8517 7.0104 5.8543 3.1447 144.6782 12.8039 23.2139 10.7952 35.8120 21.0994 8.8879 1.2388 4.9186 2.9137 14.8767 4.4976 11.2777 138.9820 13.9447 1.9542 139.2877 25.8515 4.0465 15.9118 131.1269 8.6305 24.0951 16.8188 28.7887 68.3298 176.9364 78.0589 8.2486 40.9260 107.8331 136.6161 57.3433 178.3970 55.2022 21.1401 41.7134 43.5564 6.9899 75.9259 5.3117 148.0027 17.2635 29.2405 48.9656 11.3004 26.3075 28.1888 20.2567 195.2340 210.1095 30.1024 6.7695 61.5879 8.0332 8.3417 2.9881 25.1130 7.6638 14.1079 14.4703 112.1107 283.1832 320.5564 135.7062 490.7317 31.9313 16.4029 2.5841 63.0571 695.3967 13.6252 8.2463 3.3116 180.7681 149.6621 18.6793 72.1960 55.9361</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="34">15 9 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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