<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000208157</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Nov-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="S"
                        id="a1"
                        x3="4.89625"
                        y3="-0.5819"
                        z3="-1.56001"/>
                  <atom elementType="P"
                        id="a2"
                        x3="5.86601"
                        y3="-0.02368"
                        z3="0.16655"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.41477"
                        y3="2.05683"
                        z3="0.18185"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.19564"
                        y3="-2.11973"
                        z3="-0.37005"/>
                  <atom elementType="O"
                        id="a5"
                        x3="7.31988"
                        y3="-0.78791"
                        z3="-0.02005"/>
                  <atom elementType="O"
                        id="a6"
                        x3="6.23384"
                        y3="1.53733"
                        z3="-0.21435"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.23977"
                        y3="-0.23362"
                        z3="1.4893"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.29738"
                        y3="-0.0316"
                        z3="-0.11725"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.05411"
                        y3="-0.45078"
                        z3="-0.18202"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.92759"
                        y3="-0.57165"
                        z3="-0.40816"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.16192"
                        y3="-0.83724"
                        z3="0.89539"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.90539"
                        y3="1.0837"
                        z3="-0.18558"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.79132"
                        y3="1.90399"
                        z3="0.45876"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.76412"
                        y3="-0.39104"
                        z3="0.18122"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.4102"
                        y3="1.36297"
                        z3="0.16609"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.39322"
                        y3="-0.94719"
                        z3="-0.12973"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.23207"
                        y3="-1.41577"
                        z3="0.61401"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.50898"
                        y3="-0.80621"
                        z3="-0.15264"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.18821"
                        y3="0.01998"
                        z3="-1.24259"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.03029"
                        y3="-1.50817"
                        z3="-1.00347"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.38039"
                        y3="0.16818"
                        z3="-1.03876"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.08161"
                        y3="0.10201"
                        z3="1.48035"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.72778"
                        y3="-1.54708"
                        z3="1.53113"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.89526"
                        y3="1.46429"
                        z3="0.13711"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.88015"
                        y3="1.20626"
                        z3="-1.28876"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.83482"
                        y3="2.96271"
                        z3="0.11909"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.9208"
                        y3="1.95285"
                        z3="1.56231"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.97225"
                        y3="-0.55453"
                        z3="1.26136"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.52373"
                        y3="-1.00454"
                        z3="-0.35241"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.70846"
                        y3="-1.70153"
                        z3="1.57833"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.14597"
                        y3="-2.34983"
                        z3="0.01249"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.92518"
                        y3="0.5005"
                        z3="0.18596"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.97636"
                        y3="-0.63349"
                        z3="0.8469"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.61781"
                        y3="-1.89426"
                        z3="-0.36744"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.65684"
                        y3="-0.10253"
                        z3="-2.21399"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.17576"
                        y3="1.10407"
                        z3="-1.0234"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.61596"
                        y3="-1.36675"
                        z3="0.73309"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.66568"
                        y3="2.09656"
                        z3="0.48282"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a6 a38" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
               </bondArray>
               <formula concise="C 10 H 19 N 2 O 5 P 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">291.1561609999998</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/C10H19N2O5PS/c13-9-3-1-4-10(14)12(9)7-2-5-11-6-8-19-18(15,16)17/h11,15-16H,1-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,13,14,17,18,10,19,15,16,9,8,3,4,5,6,7,2,1/E:(3,4)(9,10)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1,17.1,18.4/rA:38SP4O1O1OOO1NNCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:s1;;;s2;s2;s2;;;s8;s10;;s12;s12;s3s8s13;s4s8s14;s9s11;s9;s1s18;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s9;s18;s18;s19;s19;s5;s6;/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-1763.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=000208157.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000208157</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">32 31 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 2 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 14 17 17 18 18 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 19 5 6 7 15 16 37 38 10 15 16 17 18 32 11 20 21 17 22 23 13 14 24 25 15 26 27 16 28 29 30 31 19 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">2.0574 1.8386 1.6531 1.6484 1.4785 1.2135 1.2131 0.9949 0.9926 1.5009 1.4275 1.4281 1.4969 1.4979 1.0281 1.5349 1.1145 1.1155 1.5353 1.1094 1.1083 1.5262 1.5262 1.1085 1.1103 1.5119 1.1127 1.1122 1.5117 1.1121 1.1127 1.1129 1.1143 1.5271 1.1169 1.1144 1.114 1.1061</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="69">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">2 1 1 1 5 5 6 2 2 10 10 15 17 17 18 8 8 8 11 11 20 10 10 10 17 17 22 13 13 13 14 14 24 12 12 12 15 15 26 12 12 12 16 16 28 3 3 8 4 4 8 9 9 9 11 11 30 9 9 9 19 19 33 1 1 1 18 18 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 2 2 2 2 2 2 5 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">19 5 6 7 6 7 7 37 38 15 16 16 18 32 32 11 20 21 20 21 21 17 22 23 22 23 23 14 24 25 24 25 25 15 26 27 26 27 27 16 28 29 28 29 29 8 13 13 8 14 14 11 30 31 30 31 31 19 33 34 33 34 34 18 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">101.7814 101.209 99.6835 120.838 102.4429 114.0711 115.8314 116.4387 117.9252 117.5242 117.9013 124.5714 111.7148 109.7118 109.5317 110.6657 108.772 108.5789 110.7451 110.4963 107.4911 111.2521 109.7183 110.0776 110.4834 109.1101 106.0669 110.507 110.1458 110.0949 110.148 110.0816 105.7618 113.1268 110.7308 110.9494 108.4874 108.3093 104.8646 112.9534 110.9867 110.7514 108.3856 108.5165 104.8909 119.7575 122.8347 117.4002 119.7662 122.958 117.2713 110.6818 113.0327 107.2025 109.0636 110.1602 106.5936 106.8357 112.7866 108.8292 111.6526 110.3184 106.4171 111.0585 104.8671 111.4395 110.532 112.5703 105.9751</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="95">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">19 19 19 2 2 2 1 6 7 1 5 7 15 15 15 16 16 16 10 10 16 16 10 10 15 15 18 18 18 32 32 32 17 17 17 32 32 32 8 8 8 20 20 20 21 21 21 10 10 10 22 22 22 23 23 23 14 14 14 24 24 24 25 25 25 13 13 13 24 24 24 25 25 25 12 12 26 26 27 27 12 12 28 28 29 29 9 9 9 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 1 1 1 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">2 2 2 19 19 19 5 5 5 6 6 6 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">5 6 7 18 35 36 37 37 37 38 38 38 11 20 21 11 20 21 3 13 3 13 4 14 4 14 11 30 31 11 30 31 19 33 34 19 33 34 17 22 23 17 22 23 17 22 23 9 30 31 9 30 31 9 30 31 15 26 27 15 26 27 15 26 27 16 28 29 16 28 29 16 28 29 3 8 3 8 3 8 4 8 4 8 4 8 1 35 36 1 35 36 1 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">170.9072 -84.2216 43.8525 -69.7707 170.819 56.6038 -127.2044 130.1261 4.1625 175.7307 -80.4068 44.4038 81.4622 -156.6648 -39.9763 -97.9328 23.9401 140.6286 -0.9774 -179.9988 178.3733 -0.6481 0.0434 179.2955 -179.3051 -0.0529 164.3655 41.6919 -75.4681 42.7004 -79.9731 162.8669 166.7284 -70.2297 47.6188 -71.5027 51.5393 169.3877 178.9068 -58.5285 57.8322 58.2002 -179.2352 -62.8745 -60.7929 61.7717 178.1325 61.4101 -173.6353 -56.9721 -60.7124 64.2422 -179.0946 -176.9502 -51.9956 64.6676 52.7481 174.7754 -69.2092 174.6813 -63.2914 52.7239 -69.0674 52.9598 168.9752 -53.4175 68.5426 -175.3743 -175.3494 -53.3893 62.6938 68.4059 -169.6341 -53.5509 154.7076 -26.3035 31.4329 -149.5782 -81.8677 97.1212 -153.1368 27.6369 83.4525 -95.7738 -29.9323 150.8414 -167.636 -51.6728 66.6172 68.6194 -175.4174 -57.1274 -49.4966 66.4666 -175.2434</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">212</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 12880 NPrTT= 63289 LenC2= 9892 LenP2D= 30318.</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= 2.69D-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 38 out of a maximum of 212</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="108">0.00155 0.00223 0.00273 0.00325 0.00346 0.00352 0.00405 0.00450 0.00504 0.00649 0.00692 0.00880 0.01020 0.01204 0.01618 0.02523 0.02735 0.03512 0.03703 0.04213 0.04298 0.04424 0.04532 0.04631 0.04868 0.05091 0.05162 0.05347 0.05460 0.05538 0.05578 0.05607 0.06020 0.07825 0.07978 0.08134 0.08296 0.08891 0.09070 0.09330 0.09615 0.09639 0.11027 0.11116 0.11954 0.12063 0.12226 0.12352 0.12594 0.12700 0.12903 0.13304 0.13699 0.14215 0.15673 0.16049 0.18186 0.19212 0.20321 0.20653 0.21070 0.22071 0.22166 0.22464 0.22891 0.23248 0.24726 0.25031 0.25279 0.25578 0.28552 0.28672 0.28785 0.29213 0.29285 0.29785 0.30177 0.30955 0.31288 0.32033 0.32136 0.32175 0.32270 0.32282 0.32312 0.32337 0.32370 0.32384 0.32412 0.32540 0.32601 0.32671 0.32737 0.32795 0.32829 0.33113 0.33227 0.34643 0.37465 0.39624 0.42226 0.43060 0.45829 0.48804 0.49367 0.62620 0.96767 0.98204</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.13657840D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00137421 0.00000095</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000049 0.00000018</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="202">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="202">4.27994 3.59976 3.29480 3.24420 3.00903 2.38405 2.38413 1.87241 1.87737 2.81912 2.69110 2.69134 2.79737 2.78207 1.94615 2.91693 2.08296 2.07947 2.91340 2.09329 2.08990 2.90918 2.90921 2.08721 2.09066 2.88215 2.08419 2.09633 2.88301 2.09625 2.08419 2.11329 2.09495 2.90338 2.11388 2.09089 2.08343 2.08453 1.68214 1.92639 1.75582 1.99895 1.66265 1.99123 2.09075 2.00963 1.98331 2.04885 2.05514 2.17710 2.01833 1.94992 1.95709 1.95319 1.87257 1.88748 1.91983 1.91381 1.91619 1.95055 1.90676 1.91427 1.91079 1.90002 1.88010 1.90865 1.92385 1.91884 1.92354 1.91866 1.87008 1.97146 1.96363 1.92154 1.86333 1.87867 1.85959 1.97182 1.92156 1.96345 1.87823 1.86337 1.85976 2.10029 2.13469 2.04816 2.10129 2.13437 2.04749 1.93762 1.96722 1.88476 1.89678 1.91379 1.86176 1.90163 1.98097 1.89109 1.90784 1.91161 1.86973 1.96441 1.82343 1.87027 1.94129 1.94858 1.91036 2.13176 -2.41075 -0.14410 -1.41321 2.76154 0.73544 -1.56566 2.91333 0.71429 -2.51404 -0.56107 1.56248 1.49993 -2.67582 -0.60987 -1.57551 0.53193 2.59787 -0.02553 3.12672 3.04482 -0.08612 0.02341 -3.12665 -3.04670 0.08642 -3.12524 1.02532 -1.02674 0.89121 -1.24141 2.98971 2.89903 -1.25401 0.82039 -1.12089 1.00925 3.08366 -3.09579 -0.97849 1.07856 1.10764 -3.05825 -1.00120 -1.00132 1.11598 -3.11015 1.05962 -3.05049 -1.02156 -1.05534 1.11773 -3.13653 -3.10645 -0.93338 1.09555 0.93840 3.04964 -1.16225 3.05570 -1.11624 0.95506 -1.16971 0.94153 3.01283 -0.93823 1.16210 -3.04966 -3.05573 -0.95539 1.11603 1.16998 -3.01287 -0.94145 2.70703 -0.44545 0.53974 -2.61273 -1.45118 1.67953 -2.70536 0.44488 1.45290 -1.68005 -0.53803 2.61221 -3.09937 -1.05995 1.07960 1.01001 3.04944 -1.09420 -1.03358 1.00585 -3.13780</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="202">-0.00002 0.00000 -0.00009 -0.00002 0.00000 0.00002 0.00002 -0.00002 -0.00004 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 -0.00005 0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="202">-0.00017 -0.00003 -0.00022 -0.00011 0.00005 0.00001 -0.00002 -0.00003 -0.00006 0.00000 -0.00004 0.00005 0.00003 0.00005 0.00003 -0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00024 -0.00007 -0.00012 -0.00008 -0.00007 0.00013 0.00017 0.00015 0.00002 -0.00003 -0.00001 -0.00004 -0.00003 -0.00011 0.00007 -0.00005 0.00003 0.00000 -0.00007 0.00003 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00006 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00006 0.00005 -0.00002 -0.00003 -0.00003 -0.00004 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00004 0.00001 -0.00001 0.00004 0.00001 -0.00010 0.00002 0.00001 0.00007 0.00004 -0.00004 0.00003 0.00002 -0.00001 0.00008 -0.00009 -0.00003 -0.00009 -0.00014 -0.00011 0.00113 0.00100 0.00103 -0.00033 -0.00026 -0.00034 0.00112 0.00134 0.00126 -0.00013 -0.00013 -0.00011 0.00001 0.00001 0.00003 0.00000 0.00001 -0.00015 -0.00015 0.00012 0.00016 0.00027 0.00031 -0.00023 -0.00019 -0.00019 -0.00002 0.00003 0.00003 0.00038 0.00041 0.00038 0.00020 0.00023 0.00020 0.00011 0.00011 0.00012 0.00013 0.00013 0.00014 0.00014 0.00014 0.00015 0.00031 0.00025 0.00028 0.00029 0.00023 0.00026 0.00031 0.00025 0.00028 -0.00007 -0.00011 -0.00009 -0.00008 -0.00011 -0.00009 -0.00009 -0.00013 -0.00011 0.00022 0.00026 0.00023 0.00022 0.00025 0.00022 0.00023 0.00027 0.00024 0.00003 0.00003 0.00006 0.00005 0.00008 0.00008 -0.00030 -0.00034 -0.00038 -0.00042 -0.00031 -0.00035 -0.00093 -0.00083 -0.00087 -0.00093 -0.00083 -0.00087 -0.00095 -0.00085 -0.00089</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="202">-0.00017 0.00001 -0.00037 -0.00013 0.00005 0.00003 0.00000 -0.00005 -0.00009 -0.00003 -0.00003 0.00006 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00019 0.00017 0.00011 -0.00021 0.00002 0.00003 -0.00005 0.00029 0.00009 0.00003 -0.00003 -0.00002 0.00004 -0.00004 -0.00016 0.00011 -0.00004 -0.00003 -0.00005 -0.00002 0.00004 -0.00007 0.00006 0.00002 0.00000 -0.00003 0.00002 0.00009 -0.00001 -0.00004 -0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00007 -0.00004 -0.00002 0.00000 0.00011 0.00010 -0.00005 -0.00005 -0.00005 -0.00006 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00005 0.00004 0.00000 -0.00001 0.00004 -0.00017 0.00000 0.00007 0.00004 0.00008 -0.00001 0.00007 -0.00007 0.00004 0.00008 -0.00018 0.00008 -0.00079 -0.00069 -0.00080 0.00127 0.00117 0.00110 -0.00021 -0.00036 -0.00033 0.00073 0.00092 0.00095 0.00022 0.00020 0.00020 0.00050 0.00047 0.00048 0.00002 0.00001 -0.00028 -0.00029 0.00028 0.00035 0.00058 0.00065 0.00014 0.00019 0.00014 0.00037 0.00041 0.00037 0.00017 0.00011 0.00013 0.00000 -0.00007 -0.00004 -0.00017 -0.00017 -0.00010 -0.00015 -0.00015 -0.00008 -0.00015 -0.00015 -0.00008 0.00054 0.00046 0.00051 0.00051 0.00044 0.00048 0.00050 0.00043 0.00047 -0.00006 -0.00013 -0.00009 -0.00006 -0.00013 -0.00009 -0.00008 -0.00014 -0.00011 0.00040 0.00048 0.00043 0.00038 0.00045 0.00040 0.00040 0.00048 0.00043 -0.00001 0.00000 0.00004 0.00005 0.00006 0.00008 -0.00061 -0.00068 -0.00077 -0.00084 -0.00064 -0.00071 -0.00128 -0.00127 -0.00125 -0.00120 -0.00118 -0.00116 -0.00125 -0.00124 -0.00122</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="202">4.27978 3.59977 3.29443 3.24406 3.00908 2.38407 2.38413 1.87236 1.87728 2.81909 2.69108 2.69141 2.79739 2.78204 1.94616 2.91693 2.08297 2.07947 2.91341 2.09329 2.08990 2.90916 2.90918 2.08721 2.09066 2.88218 2.08419 2.09632 2.88302 2.09624 2.08421 2.11329 2.09493 2.90338 2.11386 2.09090 2.08340 2.08451 1.68195 1.92656 1.75592 1.99873 1.66267 1.99126 2.09070 2.00991 1.98340 2.04888 2.05511 2.17708 2.01837 1.94988 1.95694 1.95330 1.87252 1.88745 1.91978 1.91379 1.91623 1.95048 1.90682 1.91429 1.91079 1.89999 1.88012 1.90874 1.92384 1.91880 1.92350 1.91864 1.87009 1.97147 1.96360 1.92160 1.86329 1.87865 1.85960 1.97193 1.92166 1.96340 1.87817 1.86331 1.85970 2.10029 2.13470 2.04815 2.10127 2.13436 2.04752 1.93760 1.96717 1.88480 1.89678 1.91378 1.86180 1.90146 1.98096 1.89116 1.90788 1.91170 1.86971 1.96448 1.82336 1.87030 1.94137 1.94840 1.91044 2.13097 -2.41144 -0.14491 -1.41195 2.76271 0.73655 -1.56587 2.91297 0.71396 -2.51331 -0.56015 1.56344 1.50016 -2.67562 -0.60967 -1.57501 0.53240 2.59835 -0.02551 3.12673 3.04454 -0.08641 0.02370 -3.12630 -3.04612 0.08707 -3.12510 1.02551 -1.02660 0.89158 -1.24100 2.99008 2.89921 -1.25390 0.82053 -1.12089 1.00919 3.08362 -3.09595 -0.97865 1.07847 1.10749 -3.05840 -1.00128 -1.00146 1.11583 -3.11023 1.06016 -3.05003 -1.02105 -1.05483 1.11816 -3.13605 -3.10595 -0.93295 1.09602 0.93833 3.04951 -1.16234 3.05564 -1.11637 0.95497 -1.16979 0.94139 3.01272 -0.93783 1.16258 -3.04924 -3.05535 -0.95493 1.11644 1.17038 -3.01239 -0.94102 2.70702 -0.44545 0.53978 -2.61268 -1.45111 1.67961 -2.70597 0.44420 1.45213 -1.68089 -0.53867 2.61150 -3.10065 -1.06122 1.07835 1.00882 3.04825 -1.09536 -1.03483 1.00460 -3.13901</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">0.000095 0.000011 0.006745 0.001374</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">-9.229620e-08</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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 2 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 14 17 17 18 18 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 19 5 6 7 15 16 37 38 10 15 16 17 18 32 11 20 21 17 22 23 13 14 24 25 15 26 27 16 28 29 30 31 19 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">2.2648 1.9049 1.7435 1.7168 1.5923 1.2616 1.2616 0.9908 0.9935 1.4918 1.4241 1.4242 1.4803 1.4722 1.0299 1.5436 1.1023 1.1004 1.5417 1.1077 1.1059 1.5395 1.5395 1.1045 1.1063 1.5252 1.1029 1.1093 1.5256 1.1093 1.1029 1.1183 1.1086 1.5364 1.1186 1.1065 1.1025 1.1031</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">2 1 1 1 5 5 6 2 2 10 10 15 17 17 18 8 8 8 11 11 20 10 10 10 17 17 22 13 13 13 14 14 24 12 12 12 15 15 26 12 12 12 16 16 28 3 3 8 4 4 8 9 9 9 11 11 30 9 9 9 19 19 33 1 1 1 18 18 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 2 2 2 2 2 2 5 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">19 5 6 7 6 7 7 37 38 15 16 16 18 32 32 11 20 21 20 21 21 17 22 23 22 23 23 14 24 25 24 25 25 15 26 27 26 27 27 16 28 29 28 29 29 8 13 13 8 14 14 11 30 31 30 31 31 19 33 34 33 34 34 18 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">96.3798 110.3741 100.6008 114.5313 95.2631 114.089 119.7914 115.1431 113.6352 117.3904 117.7511 124.7386 115.642 111.7222 112.1332 111.9095 107.2901 108.1448 109.9982 109.6534 109.7899 111.7584 109.2496 109.6797 109.48 108.8631 107.7219 109.3576 110.2285 109.9414 110.2108 109.9312 107.148 112.9565 112.5075 110.0959 106.7608 107.6397 106.5468 112.9768 110.0975 112.4976 107.6144 106.763 106.5565 120.3375 122.3087 117.3508 120.3949 122.2905 117.3128 111.0176 112.7135 107.9889 108.6774 109.6521 106.6713 108.9555 113.5011 108.3517 109.3111 109.5275 107.1275 112.5522 104.4751 107.1585 111.2275 111.6456 109.4556</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="94">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">19 19 19 2 2 2 1 6 7 1 5 7 15 15 15 16 16 16 10 10 16 16 10 10 15 15 18 18 18 32 32 32 17 17 17 32 32 32 8 8 8 20 20 20 21 21 21 10 10 10 22 22 22 23 23 23 14 14 14 24 24 24 25 25 25 13 13 13 24 24 24 25 25 25 12 12 26 26 27 27 12 12 28 28 29 29 9 9 9 33 33 33 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 1 1 1 1 1 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">2 2 2 19 19 19 5 5 5 6 6 6 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="94">5 6 7 18 35 36 37 37 37 38 38 38 11 20 21 11 20 21 3 13 3 13 4 14 4 14 11 30 31 11 30 31 19 33 34 19 33 34 17 22 23 17 22 23 17 22 23 9 30 31 9 30 31 9 30 31 15 26 27 15 26 27 15 26 27 16 28 29 16 28 29 16 28 29 3 8 3 8 3 8 4 8 4 8 4 8 1 35 36 1 35 36 1 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="94">122.141 -138.126 -8.2565 -80.9711 158.2243 42.1379 -89.7056 166.9217 40.9257 -144.0438 -32.1471 89.5238 85.9399 -153.3129 -34.9431 -90.2701 30.4771 148.847 -1.4628 179.148 174.4551 -4.9341 1.3415 -179.1439 -174.5629 4.9517 -179.0632 58.7465 -58.8279 51.0626 -71.1277 171.2979 166.1023 -71.8495 47.005 -64.2223 57.8259 176.6805 -177.3755 -56.0632 61.7971 63.463 -175.2248 -57.3644 -57.3713 63.9409 -178.1987 60.712 -174.7802 -58.531 -60.4668 64.0411 -179.7097 -177.9867 -53.4788 62.7704 53.7663 174.7315 -66.5917 175.0789 -63.9559 54.7208 -67.0193 53.9459 172.6226 -53.7569 66.5836 -174.7327 -175.0801 -54.7397 63.944 67.035 -172.6245 -53.9408 155.1015 -25.5222 30.9251 -149.6986 -83.1464 96.2299 -155.0056 25.4896 83.2449 -96.2598 -30.8269 149.6684 -177.5809 -60.7305 61.8563 57.8695 174.7199 -62.6933 -59.2197 57.6307</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="S"
                                 id="a1"
                                 x3="4.896247"
                                 y3="-0.581903"
                                 z3="-1.56001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="5.86601"
                                 y3="-0.023679"
                                 z3="0.166547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.414771"
                                 y3="2.056826"
                                 z3="0.181845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.195643"
                                 y3="-2.119729"
                                 z3="-0.370054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="7.319883"
                                 y3="-0.787914"
                                 z3="-0.020049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.233844"
                                 y3="1.537328"
                                 z3="-0.214354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.239772"
                                 y3="-0.233617"
                                 z3="1.4893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.297375"
                                 y3="-0.031595"
                                 z3="-0.117248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.054109"
                                 y3="-0.450783"
                                 z3="-0.182024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.927586"
                                 y3="-0.571646"
                                 z3="-0.408159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.161917"
                                 y3="-0.837242"
                                 z3="0.895391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.905389"
                                 y3="1.0837"
                                 z3="-0.185576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.791321"
                                 y3="1.90399"
                                 z3="0.458762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.764122"
                                 y3="-0.39104"
                                 z3="0.181217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.410201"
                                 y3="1.362965"
                                 z3="0.166087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.393216"
                                 y3="-0.947194"
                                 z3="-0.129733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.232066"
                                 y3="-1.415768"
                                 z3="0.614005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.508979"
                                 y3="-0.806212"
                                 z3="-0.152644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.188207"
                                 y3="0.01998"
                                 z3="-1.242591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.030294"
                                 y3="-1.508174"
                                 z3="-1.003475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.380393"
                                 y3="0.168183"
                                 z3="-1.038764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.081609"
                                 y3="0.10201"
                                 z3="1.480348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.727783"
                                 y3="-1.547078"
                                 z3="1.531125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.895258"
                                 y3="1.464291"
                                 z3="0.137107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.880149"
                                 y3="1.206261"
                                 z3="-1.288762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.834824"
                                 y3="2.962712"
                                 z3="0.119089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.920801"
                                 y3="1.952854"
                                 z3="1.562308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.972251"
                                 y3="-0.554529"
                                 z3="1.261358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.523731"
                                 y3="-1.004544"
                                 z3="-0.352414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.708458"
                                 y3="-1.701533"
                                 z3="1.578332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.145966"
                                 y3="-2.349829"
                                 z3="0.012487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.925181"
                                 y3="0.500499"
                                 z3="0.185962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.976356"
                                 y3="-0.633491"
                                 z3="0.846903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.617813"
                                 y3="-1.894258"
                                 z3="-0.367437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.656844"
                                 y3="-0.10253"
                                 z3="-2.213987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.175755"
                                 y3="1.104072"
                                 z3="-1.023396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.615961"
                                 y3="-1.366746"
                                 z3="0.733086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.665682"
                                 y3="2.096563"
                                 z3="0.482819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a37" order="S"/>
                           <bond atomRefs2="a6 a38" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 19 N 2 O 5 P 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">291.1561609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H19N2O5PS/c13-9-3-1-4-10(14)12(9)7-2-5-11-6-8-19-18(15,16)17/h11,15-16H,1-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,13,14,17,18,10,19,15,16,9,8,3,4,5,6,7,2,1/E:(3,4)(9,10)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1,17.1,18.4/rA:38SP4O1O1OOO1NNCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:s1;;;s2;s2;s2;;;s8;s10;;s12;s12;s3s8s13;s4s8s14;s9s11;s9;s1s18;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s9;s18;s18;s19;s19;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 2.057439 0.000000 7.965421 8.538154 0.000000 9.297493 10.291658 4.573807 0.000000 2.878877 1.653064 10.143806 11.597568 0.000000 2.844485 1.648372 8.673257 11.053167 2.573710 0.000000 3.088301 1.478487 8.096147 9.800085 2.629114 2.650823 0.000000 8.337856 9.167782 2.286908 2.287160 10.644606 9.659973 8.689343 0.000000 4.083878 4.843378 4.295769 5.511863 6.276927 5.548269 4.512234 4.372108 0.000000 6.920373 7.833945 2.737575 2.746288 9.258136 8.431742 7.421970 1.500868 2.992699 0.000000 6.541830 7.112303 3.233330 3.528402 8.531201 7.846489 6.457454 2.496935 2.494182 1.534937 0.000000 11.015382 11.828614 3.642305 3.635825 13.358075 12.147740 11.347033 2.837303 7.126659 4.314236 5.230586 0.000000 10.203141 10.834205 2.397505 4.151154 12.415992 11.051778 10.307968 2.512001 6.334399 3.883465 4.569198 1.526170 0.000000 10.803322 11.635942 4.148518 2.398414 13.091570 12.158383 11.082488 2.510602 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9235383 0.0792020 0.0767212</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-303.5833 49.1686 28.4820 -9.0758 87.0075 163.7540 -113.5694 14.4789 25.4332 10.5535</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13552.9025 -1106.2594 -608.5145 -54.7151 1255.9866 224.1238 -35.7138 220.1231 -31.0732 -2592.6370 -2790.5714 -274.8485 -8.2192 148.5804 94.4459</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
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                              </property>
                           </atom>
                           <atom elementType="P"
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                           <atom elementType="O"
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                                 z3="0.302884">
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                           </atom>
                           <atom elementType="O"
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                                 z3="-0.307576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
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                                 y3="-0.783776"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="O"
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                                 y3="1.314054"
                                 z3="-0.611917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.90502"
                                 y3="1.282868"
                                 z3="1.088308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-3.274952"
                                 y3="-0.063286"
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                           <atom elementType="N"
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                                 z3="0.008195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.914145"
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                                 z3="-0.381847">
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                           <atom elementType="C"
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                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.879454"
                                 y3="1.079486"
                                 z3="-0.209149">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.767375"
                                 y3="1.877417"
                                 z3="0.495525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.756651"
                                 y3="-0.408298"
                                 z3="0.166934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.373649"
                                 y3="1.318572"
                                 z3="0.228402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.366887"
                                 y3="-0.977625"
                                 z3="-0.101294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.239078"
                                 y3="-1.543322"
                                 z3="0.622964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.444062"
                                 y3="-0.852789"
                                 z3="-0.328922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.040848"
                                 y3="0.218191"
                                 z3="-1.254872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.038619"
                                 y3="-1.470496"
                                 z3="-1.054802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.329562"
                                 y3="0.177553"
                                 z3="-0.886358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.148911"
                                 y3="-0.187644"
                                 z3="1.612176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.761348"
                                 y3="-1.853775"
                                 z3="1.400357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.87154"
                                 y3="1.466522"
                                 z3="0.08393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.793302"
                                 y3="1.199692"
                                 z3="-1.30555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.749242"
                                 y3="2.936885"
                                 z3="0.189585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.928577"
                                 y3="1.868216"
                                 z3="1.593042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.97417"
                                 y3="-0.547985"
                                 z3="1.245677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.471901"
                                 y3="-1.042948"
                                 z3="-0.382653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.679395"
                                 y3="-1.93396"
                                 z3="1.573823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.200857"
                                 y3="-2.396491"
                                 z3="-0.083882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.018046"
                                 y3="0.397882"
                                 z3="0.550146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.103376"
                                 y3="-0.976986"
                                 z3="0.566166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.422086"
                                 y3="-1.825935"
                                 z3="-0.854986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.466692"
                                 y3="0.300138"
                                 z3="-2.192499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.082816"
                                 y3="1.204331"
                                 z3="-0.762365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.2752"
                                 y3="-1.337984"
                                 z3="1.437699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="8.037349"
                                 y3="1.217635"
                                 z3="-0.07234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a37" order="S"/>
                           <bond atomRefs2="a6 a38" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 19 N 2 O 5 P 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">291.1561609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H19N2O5PS/c13-9-3-1-4-10(14)12(9)7-2-5-11-6-8-19-18(15,16)17/h11,15-16H,1-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,13,14,17,18,10,19,15,16,9,8,3,4,5,6,7,2,1/E:(3,4)(9,10)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1,17.1,18.4/rA:38SP4O1O1OOO1NNCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:s1;;;s2;s2;s2;;;s8;s10;;s12;s12;s3s8s13;s4s8s14;s9s11;s9;s1s18;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s9;s18;s18;s19;s19;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 2.264847 0.000000 7.782760 8.328691 0.000000 9.324609 10.389085 4.658536 0.000000 3.304392 1.743534 9.542547 11.085728 0.000000 3.083402 1.716755 9.614908 11.915195 2.556616 0.000000 3.264906 1.592310 7.321456 9.822780 2.800293 2.863398 0.000000 8.267217 9.144410 2.331191 2.332006 10.109015 10.586143 8.374917 0.000000 4.179050 4.890005 4.232834 5.519126 5.768786 6.433087 4.363268 4.357179 0.000000 6.888276 7.856810 2.757861 2.767047 8.763170 9.325714 7.227158 1.491813 3.003582 0.000000 6.645049 7.259756 3.336748 3.422482 7.965635 8.855799 6.526970 2.515277 2.491023 1.543575 0.000000 10.886867 11.746197 3.705110 3.705340 12.823905 13.096531 10.864145 2.846224 7.116292 4.312287 5.267066 0.000000 10.071321 10.713333 2.444289 4.204888 11.843390 12.040436 9.708764 2.519893 6.304903 3.883324 4.636173 1.539474 0.000000 10.754227 11.643375 4.204222 2.444523 12.546961 13.102500 10.834215 2.519884 6.820023 3.886550 4.669303 1.539487 2.512197 0.000000 8.572908 9.260139 1.261584 3.653651 10.373610 10.615741 8.323284 1.424070 4.789519 2.491624 3.287488 2.554932 1.525168 2.943563 0.000000 9.368797 10.326083 3.653105 1.261627 11.173137 11.811375 9.617340 1.424197 5.452224 2.496485 3.333838 2.555621 2.944121 1.525623 2.523438 0.000000 5.351948 6.001434 4.417187 4.555073 6.576471 7.633235 5.474935 3.881169 1.480305 2.554169 1.541704 6.708798 6.064839 6.119233 4.625788 4.696751 0.000000 2.869521 3.690078 5.618180 6.751551 4.466415 5.241930 3.553292 5.777737 1.472207 4.365486 3.844853 8.545699 7.754907 8.227706 6.234676 6.815895 2.498976 0.000000 1.904910 3.117213 5.883967 7.666692 4.365287 4.357288 3.177919 6.426452 2.448961 5.098444 4.917719 9.022592 8.172226 8.933646 6.675081 7.591789 3.805143 1.536403 0.000000 7.007146 8.210396 3.767804 2.375798 9.023838 9.667691 7.770976 2.101885 3.424353 1.102258 2.182047 4.687169 4.588916 4.055202 3.347807 2.563772 2.829860 4.582892 5.356555 0.000000 6.222564 7.249790 2.421558 3.753575 8.324875 8.618018 6.632574 2.111601 2.635153 1.100408 2.176252 4.687602 4.076482 4.588220 2.592856 3.343068 2.774905 3.951276 4.386108 1.801999 0.000000 6.875796 7.201940 2.836824 4.109836 7.984221 8.777966 6.251953 2.733408 2.746063 2.176487 1.107723 5.225025 4.313313 4.834117 3.022081 3.730337 2.177824 4.137601 5.093010 3.090318 2.531537 0.000000 7.500742 8.081598 4.078054 2.974003 8.620016 9.723558 7.374033 2.784210 3.435243 2.180703 1.105930 5.305971 4.876138 4.424159 3.746569 3.132320 2.168508 4.655949 5.865525 2.500318 3.088981 1.787720 0.000000 11.953766 12.757153 4.576273 4.576254 13.843115 14.098329 11.820739 3.912809 8.167633 5.393501 6.265165 1.104503 2.183061 2.182847 3.503999 3.504490 7.740195 9.608856 10.079989 5.768874 5.772038 6.149820 6.234695 0.000000 10.709387 11.743601 3.903211 3.902976 12.888677 13.021073 10.963191 3.063889 7.177773 4.377575 5.578727 1.106330 2.180759 2.180639 2.867379 2.868031 6.901659 8.545213 8.888652 4.614155 4.598420 5.657579 5.736048 1.778890 0.000000 10.261559 10.873646 2.580334 5.199837 12.119322 12.094225 9.836069 3.355469 6.741441 4.573772 5.387303 2.210498 1.102905 3.493657 2.124312 3.943880 6.718885 8.147031 8.376351 5.321746 4.523912 4.974820 5.774418 2.584043 2.518596 0.000000 10.525497 10.970440 2.900841 4.559810 12.022423 12.348457 9.863925 3.055483 6.624798 4.371598 4.786917 2.184984 1.109330 2.811051 2.140597 3.359327 6.267719 8.090342 8.622352 5.148780 4.686009 4.302651 4.890980 2.492766 3.097823 1.773107 0.000000 11.216790 11.930065 4.558797 2.901320 12.754396 13.442768 11.033293 3.055333 7.143709 4.374477 4.820681 2.184983 2.810988 1.109286 3.358808 2.140626 6.323204 8.569650 9.386710 4.650999 5.161817 4.852555 4.413262 2.492623 3.097717 3.841887 2.655551 0.000000 11.404599 12.427510 5.199246 2.580141 13.295139 13.884129 11.705019 3.355500 7.564431 4.578612 5.436999 2.210389 3.493585 1.102908 3.943264 2.124739 6.804328 8.918153 9.635540 4.504283 5.309142 5.748487 5.101556 2.583573 2.518267 4.374252 3.841887 1.773185 0.000000 5.617049 5.915655 5.141128 5.209006 6.248269 7.613141 5.332880 4.684263 2.172630 3.509050 2.175249 7.434941 6.734733 6.762372 5.368080 5.402365 1.118307 2.811302 4.267286 3.809471 3.814038 2.528595 2.448213 8.414255 7.746378 7.423702 6.775416 6.804302 7.467445 0.000000 5.390414 6.355505 5.117743 4.381011 6.819001 7.947197 6.086120 4.186335 2.105688 2.786815 2.180695 7.004877 6.579160 6.285518 5.164911 4.783072 1.108598 2.734050 4.034022 2.610634 3.100299 3.094753 2.519475 8.060388 7.096123 7.281701 6.878292 6.581464 6.815207 1.786314 0.000000 4.511247 4.857499 3.738585 5.868425 5.876262 6.365136 4.022609 4.366565 1.029857 3.236510 2.661793 6.972562 5.971859 6.833249 4.498685 5.595881 2.092933 2.090565 2.717004 3.925544 2.761042 2.483234 3.676663 7.975269 7.104996 6.311747 6.213843 7.090099 7.684101 2.569063 2.979649 0.000000 3.031035 3.164187 6.221193 7.428468 3.677648 4.846760 2.936919 6.477918 2.175339 5.119722 4.308390 9.247780 8.372654 8.887231 6.880081 7.500022 2.920303 1.118616 2.179114 5.413983 4.805593 4.449623 5.013001 10.281160 9.348376 8.782016 8.582653 9.113046 9.622398 2.794075 3.295781 2.497823 0.000000 3.042627 4.249785 6.233520 6.626040 4.760903 5.729838 4.427867 6.010925 2.101753 4.529233 4.096346 8.818966 8.199211 8.363359 6.682230 6.883156 2.651364 1.106454 2.172839 4.479304 4.253212 4.639279 4.752733 9.904208 8.766415 8.671997 8.583231 8.748889 8.940871 2.991280 2.419503 2.981793 1.790124 0.000000 2.427778 4.072318 5.682142 7.340766 5.341963 5.100359 4.204152 6.121409 2.724357 4.826185 4.980606 8.613897 7.876866 8.584415 6.403713 7.259725 4.035770 2.191500 1.102504 4.972658 4.016538 5.271249 5.951830 9.682209 8.356038 8.043411 8.454537 9.153606 9.218344 4.729778 4.105129 3.103261 3.105904 2.512194 0.000000 2.466840 2.969696 5.583737 8.028051 4.464250 4.130163 2.598381 6.516523 2.739874 5.328534 5.109946 8.980197 7.978775 9.033292 6.533040 7.790765 4.189938 2.197185 1.103085 5.785268 4.531968 5.048124 6.123341 9.993707 8.892725 8.077691 8.376820 9.440966 9.822783 4.591631 4.661754 2.576106 2.554126 3.102846 1.800683 0.000000 3.743407 2.343004 9.315981 10.625885 0.990835 3.479340 2.977975 9.756986 5.474592 8.420885 7.490406 12.501676 11.539713 12.134439 10.080673 10.758828 6.094320 4.246644 4.486943 8.680422 8.095092 7.514729 8.053170 13.510542 12.633842 11.889938 11.654548 12.276320 12.879803 5.629099 6.350849 5.607019 3.309133 4.510098 5.510582 4.636266 0.000000 3.933690 2.302553 10.411575 12.681018 2.518416 0.993462 3.341084 11.384627 7.179447 10.122017 9.551677 13.918161 12.834280 13.891557 11.415406 12.597026 8.301769 5.969702 5.230897 10.474560 9.459568 9.444563 10.373855 14.911785 13.885533 12.904314 13.088621 14.183696 14.687575 8.172018 8.629753 7.094371 5.437659 6.434829 6.030679 5.002370 3.452040 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8392181 0.0794164 0.0768159</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= 230 230 230 230 230 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 12880 NPrTT= 63289 LenC2= 9874 LenP2D= 30199.</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= 2.73D-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= 230 230 230 230 230 MxSgAt= 38 MxSgA2= 38.</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">-1615.44085695082</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1614.96124912281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.479607828011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1615.85331337664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.892064253825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1615.98011785870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126804482062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.10537122801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125253369313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.12870125969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023330031680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.13185885704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003157597351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.13226168332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000402826279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.13230866984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046986525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.13231182615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003156301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.13248102898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000169202839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.13248198169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000952705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.13248139751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000584180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.13248221214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000814628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.13248222000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.13248222067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.13248222067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.13248222073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</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">-1616.13248222</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.611197529335e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.216882021813e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.285900989999e+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">IVT=      200162 IEndB=      200162 NGot=   402653184 MDV=   402529443</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402529443 LenY=   402469466</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">Fock matrices will be formed incrementally for  20 cycles.</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">-1.03658888e+00 5.95562536e-01 1.03491724e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">16 15 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004768144 -0.023436504 -0.054898672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034234557 0.014084667 -0.058821898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.057718814 0.043040231 0.001476056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008413523 -0.069663171 -0.013150210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039496091 -0.022664060 0.002530367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011050212 0.044099226 -0.002896269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.053416907 -0.017085588 0.116669176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001702473 0.000619656 -0.004281923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005121147 -0.011085389 0.008364207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002367241 0.004768588 -0.009318630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000532083 -0.002757856 0.003489023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010234081 0.004805042 -0.003413346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007428147 0.011664673 0.003063862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014035324 -0.003234984 0.001301875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042504771 -0.038406171 -0.002041876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002610733 0.054619255 0.010544808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000459987 -0.000287622 -0.005815154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013445802 -0.000857802 0.000948822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016953208 0.006577571 -0.004130877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002504102 0.005872782 0.005939935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004585191 -0.004219461 0.006437013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001711967 -0.000258432 -0.001705058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000099041 -0.000857307 -0.002286370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001726197 -0.000740336 0.000163685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001546607 -0.000943482 0.001901360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003919602 -0.005280103 0.000715420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000491068 -0.002514090 -0.001454684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002255426 0.001736079 -0.000914058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006545958 0.000679096 0.001373582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001991472 0.001401463 0.001849106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000637505 0.002406811 0.002715735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001366488 0.004250207 0.001338440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000260473 0.000138735 -0.003274002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002165655 0.005718415 -0.001717643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003360213 -0.002333355 0.006361555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003402895 -0.001564003 0.001891074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001631896 0.002187173 -0.006079826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000915496 -0.000479956 -0.002874603</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.116669176</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020519011</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">-1616.17602357375</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.17604444034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020866587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.17603425610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010184240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.17604529317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011037075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.17604575392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000460745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.17604576814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.17604577127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.17604577137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.17604577143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</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">-1616.17604577</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">1.609947776920e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.156982398539e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.256669187566e+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">IVT=      200162 IEndB=      200162 NGot=   402653184 MDV=   402529443</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402529443 LenY=   402469466</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">Fock matrices will be formed incrementally for  20 cycles.</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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="244">-88.113226 -76.518798 -18.810355 -18.806006 -18.766682 -18.759241 -18.758991 -14.060287 -13.987701 -10.023171 -10.022903 -9.939561 -9.934106 -9.929607 -9.927765 -9.926658 -9.926415 -9.925258 -9.901503 -7.713423 -6.488788 -5.737119 -5.732165 -5.722270 -4.705327 -4.705202 -4.704081 -0.987911 -0.980506 -0.963043 -0.943738 -0.897345 -0.865798 -0.831893 -0.761240 -0.738579 -0.703536 -0.680975 -0.653457 -0.621584 -0.590059 -0.588859 -0.574616 -0.549229 -0.539195 -0.508334 -0.484620 -0.455917 -0.452643 -0.449619 -0.435394 -0.423683 -0.414461 -0.410919 -0.406332 -0.402980 -0.394071 -0.388233 -0.379766 -0.372088 -0.368055 -0.356474 -0.346840 -0.341450 -0.336768 -0.335256 -0.330494 -0.326548 -0.320150 -0.319751 -0.308920 -0.306960 -0.298647 -0.297670 -0.285818 -0.263469 -0.255381 -0.243008 -0.230301 -0.228659 -0.215789 -0.177256 -0.106365 -0.078404 -0.024943 -0.023158 -0.020843 -0.000631 0.049343 0.056861 0.061766 0.072487 0.076395 0.086633 0.089699 0.097222 0.099397 0.112048 0.116976 0.123579 0.129213 0.133306 0.138589 0.142110 0.149235 0.150778 0.151886 0.161141 0.163869 0.168033 0.177645 0.185433 0.187199 0.199327 0.205135 0.206407 0.208394 0.223635 0.229665 0.237710 0.246534 0.258479 0.260864 0.264229 0.287366 0.292372 0.298451 0.300107 0.313482 0.320225 0.320426 0.333553 0.349451 0.358727 0.366109 0.369666 0.374476 0.388483 0.391946 0.400793 0.402863 0.416777 0.428000 0.429940 0.442176 0.446166 0.452748 0.460473 0.475689 0.480915 0.498323 0.508185 0.513371 0.525674 0.533634 0.547275 0.567265 0.587062 0.591720 0.601406 0.615741 0.624410 0.636036 0.656496 0.665791 0.675364 0.695704 0.723085 0.723944 0.729912 0.748233 0.755280 0.767868 0.781940 0.792423 0.802316 0.806129 0.810209 0.837983 0.845392 0.866933 0.869329 0.871774 0.902940 0.909544 0.932648 0.953499 0.958287 0.976274 0.985318 0.993304 0.999302 1.017039 1.050376 1.063289 1.080884 1.086972 1.106014 1.113048 1.132252 1.138222 1.140086 1.150362 1.180356 1.220756 1.245059 1.275530 1.301467 1.335060 1.339826 1.367986 1.370626 1.516783 1.539106 1.590177 1.663712 1.700827 4.577259 4.587860 4.679928 5.110346 5.124690 5.180781 6.104204 7.355584 22.355462 22.433936 22.486329 22.530006 22.552970 22.587686 22.617284 22.623212 22.640202 22.664604 31.491949 31.498656 41.353462 41.408194 41.471354 41.538918 41.546373 166.441511 191.587494</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="244">121.096146 106.133225 29.118524 29.118052 29.119260 29.117061 29.117032 22.044752 22.049007 15.957824 15.957861 15.956795 15.958881 15.957837 15.959288 15.955720 15.955722 15.957887 15.957088 18.393679 15.608158 17.453579 17.461140 17.474790 14.676050 14.672309 14.676450 2.551962 2.384922 2.618782 2.777033 2.846236 2.241848 1.738807 1.386362 1.746844 1.634686 1.651357 1.835011 1.722793 2.039800 1.802534 1.544671 1.508772 1.483842 1.983560 1.165622 1.171804 1.397187 1.248267 1.500800 1.665707 1.603562 1.216388 1.187633 1.692247 1.686518 1.580701 1.510537 1.584587 2.017548 1.974325 1.471228 1.541048 2.006189 1.331296 1.749435 1.489329 1.534600 1.495650 1.568552 1.466674 2.067586 1.457726 2.222476 2.277716 2.245664 2.099508 2.275279 1.957231 2.452899 1.656434 3.079709 2.170317 2.269309 2.096685 2.384087 2.410109 2.103559 1.335666 2.079004 1.701209 1.205914 1.229272 1.237739 1.071669 1.242935 1.288564 1.269807 1.323325 1.877056 1.285880 1.774225 1.337298 1.150420 1.346170 1.251812 1.162245 1.419357 1.524063 1.483740 1.496835 1.766435 1.387343 1.548986 1.379221 1.487481 1.368487 1.620186 1.519332 1.409175 1.261373 1.476491 1.481243 1.327189 1.627781 1.704778 1.322362 1.830723 1.924784 2.000614 1.878126 2.164216 2.287486 1.737506 1.850536 2.097032 1.763596 2.320150 2.353245 2.252991 2.242601 2.063068 2.387881 2.703231 2.551174 3.069617 2.071911 2.239479 2.062947 2.410019 2.724325 2.884943 2.372694 2.192267 2.455782 2.284309 2.200999 2.089834 2.471772 2.405065 2.563729 2.507160 2.412521 2.164962 2.541590 2.291130 2.503520 2.308397 2.730931 2.657694 2.527981 2.646510 2.697770 2.680901 2.748773 2.926935 2.606905 2.705040 3.124915 2.820315 2.724099 2.945569 2.789027 3.059079 2.801682 2.981454 3.082291 2.979011 2.850638 2.656625 2.783056 2.842933 2.634996 2.732376 2.922329 3.001416 2.669150 2.693843 2.696956 2.629572 2.745309 2.899847 2.754742 2.908024 3.103204 2.921027 4.269268 2.825088 3.209458 3.080284 4.362091 3.690163 3.592864 4.910482 5.169839 5.124990 11.467693 11.505152 11.527657 13.838524 13.865004 13.850782 25.353682 29.694250 57.408342 57.405650 57.407734 57.411047 57.409384 57.393812 57.387205 57.394699 57.371463 57.378118 80.074209 80.073965 105.859412 105.856721 105.850724 105.844991 105.843068 431.282104 495.152294</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.609947776920D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT13774.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-10T13:26:47.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">S P O O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">0.075255 1.018263 -0.198849 -0.195084 -0.664488 -0.649548 -0.603620 -0.214096 -0.308490 -0.343038 -0.437345 -0.417126 -0.500173 -0.496210 0.196696 0.193353 -0.369489 -0.323045 -0.712425 0.240414 0.261402 0.231162 0.228433 0.226529 0.225613 0.255169 0.236246 0.235991 0.255358 0.202745 0.214525 0.256682 0.270459 0.223866 0.301010 0.279838 0.403742 0.400277</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-18.75924 -18.75899 -14.06029 -13.98770 -10.02317 -10.02290 -9.93956 -9.93411 -9.92961 -9.92777 -9.92666 -9.92641 -9.92526 -9.90150 -7.71342 -6.48879 -5.73712 -5.73217 -5.72227 -4.70533 -4.70520 -4.70408 -0.98791 -0.98051 -0.96304 -0.94374 -0.89735 -0.86580 -0.83189 -0.76124 -0.73858 -0.70354 -0.68097 -0.65346 -0.62158 -0.59006 -0.58886 -0.57462 -0.54923 -0.53919 -0.50833 -0.48462 -0.45592 -0.45264 -0.44962 -0.43539 -0.42368 -0.41446 -0.41092 -0.40633 -0.40298 -0.39407 -0.38823 -0.37977 -0.37209 -0.36806 -0.35647 -0.34684 -0.34145 -0.33677 -0.33526 -0.33049 -0.32655 -0.32015 -0.31975 -0.30892 -0.30696 -0.29865 -0.29767 -0.28582 -0.26347 -0.25538 -0.24301 -0.23030 -0.22866 -0.21579 -0.17726</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="162">-0.10636 -0.07840 -0.02494 -0.02316 -0.02084 -0.00063 0.04934 0.05686 0.06177 0.07249 0.07640 0.08663 0.08970 0.09722 0.09940 0.11205 0.11698 0.12358 0.12921 0.13331 0.13859 0.14211 0.14923 0.15078 0.15189 0.16114 0.16387 0.16803 0.17764 0.18543 0.18720 0.19933 0.20513 0.20641 0.20839 0.22363 0.22967 0.23771 0.24653 0.25848 0.26086 0.26423 0.28737 0.29237 0.29845 0.30011 0.31348 0.32022 0.32043 0.33355 0.34945 0.35873 0.36611 0.36967 0.37448 0.38848 0.39195 0.40079 0.40286 0.41678 0.42800 0.42994 0.44218 0.44617 0.45275 0.46047 0.47569 0.48091 0.49832 0.50819 0.51337 0.52567 0.53363 0.54728 0.56727 0.58706 0.59172 0.60141 0.61574 0.62441 0.63604 0.65650 0.66579 0.67536 0.69570 0.72309 0.72394 0.72991 0.74823 0.75528 0.76787 0.78194 0.79242 0.80232 0.80613 0.81021 0.83798 0.84539 0.86693 0.86933 0.87177 0.90294 0.90954 0.93265 0.95350 0.95829 0.97627 0.98532 0.99330 0.99930 1.01704 1.05038 1.06329 1.08088 1.08697 1.10601 1.11305 1.13225 1.13822 1.14009 1.15036 1.18036 1.22076 1.24506 1.27553 1.30147 1.33506 1.33983 1.36799 1.37063 1.51678 1.53911 1.59018 1.66371 1.70083 4.57726 4.58786 4.67993 5.11035 5.12469 5.18078 6.10420 7.35558 22.35546 22.43394 22.48633 22.53001 22.55297 22.58769 22.61728 22.62321 22.64020 22.66460 31.49195 31.49866 41.35346 41.40819 41.47135 41.53892 41.54637 166.44151 191.58749</array>
                     <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"
                               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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="244">-88.11323 -76.51880 -18.81036 -18.80601 -18.76668 -18.75924 -18.75899 -14.06029 -13.98770 -10.02317 -10.02290 -9.93956 -9.93411 -9.92961 -9.92777 -9.92666 -9.92641 -9.92526 -9.90150 -7.71342 -6.48879 -5.73712 -5.73217 -5.72227 -4.70533 -4.70520 -4.70408 -0.98791 -0.98051 -0.96304 -0.94374 -0.89735 -0.86580 -0.83189 -0.76124 -0.73858 -0.70354 -0.68097 -0.65346 -0.62158 -0.59006 -0.58886 -0.57462 -0.54923 -0.53919 -0.50833 -0.48462 -0.45592 -0.45264 -0.44962 -0.43539 -0.42368 -0.41446 -0.41092 -0.40633 -0.40298 -0.39407 -0.38823 -0.37977 -0.37209 -0.36806 -0.35647 -0.34684 -0.34145 -0.33677 -0.33526 -0.33049 -0.32655 -0.32015 -0.31975 -0.30892 -0.30696 -0.29865 -0.29767 -0.28582 -0.26347 -0.25538 -0.24301 -0.23030 -0.22866 -0.21579 -0.17726 -0.10636 -0.07840 -0.02494 -0.02316 -0.02084 -0.00063 0.04934 0.05686 0.06177 0.07249 0.07640 0.08663 0.08970 0.09722 0.09940 0.11205 0.11698 0.12358 0.12921 0.13331 0.13859 0.14211 0.14923 0.15078 0.15189 0.16114 0.16387 0.16803 0.17764 0.18543 0.18720 0.19933 0.20513 0.20641 0.20839 0.22363 0.22967 0.23771 0.24653 0.25848 0.26086 0.26423 0.28737 0.29237 0.29845 0.30011 0.31348 0.32022 0.32043 0.33355 0.34945 0.35873 0.36611 0.36967 0.37448 0.38848 0.39195 0.40079 0.40286 0.41678 0.42800 0.42994 0.44218 0.44617 0.45275 0.46047 0.47569 0.48091 0.49832 0.50819 0.51337 0.52567 0.53363 0.54728 0.56727 0.58706 0.59172 0.60141 0.61574 0.62441 0.63604 0.65650 0.66579 0.67536 0.69570 0.72309 0.72394 0.72991 0.74823 0.75528 0.76787 0.78194 0.79242 0.80232 0.80613 0.81021 0.83798 0.84539 0.86693 0.86933 0.87177 0.90294 0.90954 0.93265 0.95350 0.95829 0.97627 0.98532 0.99330 0.99930 1.01704 1.05038 1.06329 1.08088 1.08697 1.10601 1.11305 1.13225 1.13822 1.14009 1.15036 1.18036 1.22076 1.24506 1.27553 1.30147 1.33506 1.33983 1.36799 1.37063 1.51678 1.53911 1.59018 1.66371 1.70083 4.57726 4.58786 4.67993 5.11035 5.12469 5.18078 6.10420 7.35558 22.35546 22.43394 22.48633 22.53001 22.55297 22.58769 22.61728 22.62321 22.64020 22.66460 31.49195 31.49866 41.35346 41.40819 41.47135 41.53892 41.54637 166.44151 191.58749</array>
                        <matrix cols="244"
                                dataType="xsd:double"
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">S P O O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">0.024054 1.072588 -0.230835 -0.231496 -0.678461 -0.656441 -0.588949 -0.190414 -0.308451 -0.344118 -0.426393 -0.413307 -0.490741 -0.491234 0.197661 0.198123 -0.368562 -0.266162 -0.713950 0.236021 0.272183 0.226119 0.233774 0.228527 0.226176 0.261891 0.235297 0.235429 0.261434 0.198271 0.212724 0.268489 0.199853 0.219868 0.293463 0.300367 0.392557 0.404645</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.29552422e+00 -4.71491708e-01 8.20711892e-01</array>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1616.1760458</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.341E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.808E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">14.9403364,-12.2546884,-2.685648,-15.9961017,5.3044633,-3.7228465</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H19N2O5P1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.2955242 -0.4714917 0.8207119</array>
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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">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000002837 0.000023798 -0.000004571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000011534 -0.000011684 0.000005749</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>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002147 -0.000002687 0.000008685</array>
                     </property>
                     <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="a1.22" size="3">0.000002902 0.000005163 0.000006626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001691 -0.000000848 -0.000003323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001713 -0.000005213 -0.000004074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002658 -0.000001070 -0.000014494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000004727 0.000006476 -0.000010233</array>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000797 -0.000001328 -0.000000840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000003048 0.000012764 0.000007022</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                        <array dataType="xsd:double" id="a1.35" size="3">-0.000010420 -0.000022024 0.000004348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000023037 0.000012847 -0.000000625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000029864 0.000002500 -0.000025590</array>
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                        id="a2"
                        x3="5.8498398"
                        y3="0.51202722"
                        z3="0.06431069"/>
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                        x3="-2.33557381"
                        y3="2.03162575"
                        z3="0.30288351"/>
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                        x3="-4.17031834"
                        y3="-2.20665337"
                        z3="-0.30757596"/>
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                        x3="6.7696075"
                        y3="-0.78377629"
                        z3="0.78182718"/>
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                        z3="-0.61191719"/>
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                        y3="1.28286838"
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                        y3="-0.06328606"
                        z3="-0.1013015"/>
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                        x3="1.06118046"
                        y3="-0.47678088"
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                        x3="-1.19077049"
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                        z3="0.90987218"/>
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                        z3="-0.20914923"/>
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                        x3="8.03734866"
                        y3="1.21763549"
                        z3="-0.07233991"/>
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                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a6 a38" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">291.1561609999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H19N2O5PS/c13-9-3-1-4-10(14)12(9)7-2-5-11-6-8-19-18(15,16)17/h11,15-16H,1-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,13,14,17,18,10,19,15,16,9,8,3,4,5,6,7,2,1/E:(3,4)(9,10)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1,17.1,18.4/rA:38SP4O1O1OOO1NNCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:s1;;;s2;s2;s2;;;s8;s10;;s12;s12;s3s8s13;s4s8s14;s9s11;s9;s1s18;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s9;s18;s18;s19;s19;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
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         </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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000208157</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Nov-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">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H19N2O5PS)]</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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                        y3="-0.20548"
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                        x3="5.84984"
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                        z3="0.06431"/>
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                        id="a3"
                        x3="-2.33557"
                        y3="2.03163"
                        z3="0.30288"/>
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                        id="a4"
                        x3="-4.17032"
                        y3="-2.20665"
                        z3="-0.30758"/>
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                        id="a5"
                        x3="6.76961"
                        y3="-0.78378"
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                        id="a6"
                        x3="7.20878"
                        y3="1.31405"
                        z3="-0.61192"/>
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                        x3="4.90502"
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                        z3="1.08831"/>
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                        x3="1.06118"
                        y3="-0.47678"
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                        x3="-1.91415"
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                        id="a11"
                        x3="-1.19077"
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                        z3="0.90987"/>
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                        id="a12"
                        x3="-5.87945"
                        y3="1.07949"
                        z3="-0.20915"/>
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                        id="a13"
                        x3="-4.76738"
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                        z3="0.49553"/>
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                        id="a14"
                        x3="-5.75665"
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                        id="a15"
                        x3="-3.37365"
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                        id="a17"
                        x3="0.23908"
                        y3="-1.54332"
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                        id="a18"
                        x3="2.44406"
                        y3="-0.85279"
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                        x3="3.04085"
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                        z3="-1.25487"/>
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                        id="a20"
                        x3="-2.03862"
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                        z3="-1.0548"/>
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                        x3="-1.32956"
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                        z3="-0.88636"/>
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                        x3="-1.14891"
                        y3="-0.18764"
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                        x3="-1.76135"
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                        x3="-6.87154"
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                        id="a25"
                        x3="-5.7933"
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                        x3="-4.92858"
                        y3="1.86822"
                        z3="1.59304"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.97417"
                        y3="-0.54799"
                        z3="1.24568"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.4719"
                        y3="-1.04295"
                        z3="-0.38265"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.6794"
                        y3="-1.93396"
                        z3="1.57382"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.20086"
                        y3="-2.39649"
                        z3="-0.08388"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.01805"
                        y3="0.39788"
                        z3="0.55015"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.10338"
                        y3="-0.97699"
                        z3="0.56617"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.42209"
                        y3="-1.82594"
                        z3="-0.85499"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.46669"
                        y3="0.30014"
                        z3="-2.1925"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.08282"
                        y3="1.20433"
                        z3="-0.76237"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.2752"
                        y3="-1.33798"
                        z3="1.4377"/>
                  <atom elementType="H"
                        id="a38"
                        x3="8.03735"
                        y3="1.21764"
                        z3="-0.07234"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a6 a38" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
               </bondArray>
               <formula concise="C 10 H 19 N 2 O 5 P 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">291.1561609999998</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/C10H19N2O5PS/c13-9-3-1-4-10(14)12(9)7-2-5-11-6-8-19-18(15,16)17/h11,15-16H,1-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,13,14,17,18,10,19,15,16,9,8,3,4,5,6,7,2,1/E:(3,4)(9,10)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1,17.1,18.4/rA:38SP4O1O1OOO1NNCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:s1;;;s2;s2;s2;;;s8;s10;;s12;s12;s3s8s13;s4s8s14;s9s11;s9;s1s18;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s9;s18;s18;s19;s19;s5;s6;/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-27263.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=000208157-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">000208157</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">32 31 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000135 0.000049 0.054264 0.012719</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.427875e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1674.1894899853</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">244</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">556</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">244</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">82</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">82</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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="S"
                                 id="a1"
                                 x3="4.811216"
                                 y3="-0.205477"
                                 z3="-1.816109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="5.84984"
                                 y3="0.512027"
                                 z3="0.064311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.335574"
                                 y3="2.031626"
                                 z3="0.302884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.170318"
                                 y3="-2.206653"
                                 z3="-0.307576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.769607"
                                 y3="-0.783776"
                                 z3="0.781827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="7.20878"
                                 y3="1.314054"
                                 z3="-0.611917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.90502"
                                 y3="1.282868"
                                 z3="1.088308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.274952"
                                 y3="-0.063286"
                                 z3="-0.101302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.06118"
                                 y3="-0.476781"
                                 z3="0.008195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.914145"
                                 y3="-0.60643"
                                 z3="-0.381847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.19077"
                                 y3="-1.043253"
                                 z3="0.909872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.879454"
                                 y3="1.079486"
                                 z3="-0.209149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.767375"
                                 y3="1.877417"
                                 z3="0.495525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.756651"
                                 y3="-0.408298"
                                 z3="0.166934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.373649"
                                 y3="1.318572"
                                 z3="0.228402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.366887"
                                 y3="-0.977625"
                                 z3="-0.101294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.239078"
                                 y3="-1.543322"
                                 z3="0.622964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.444062"
                                 y3="-0.852789"
                                 z3="-0.328922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.040848"
                                 y3="0.218191"
                                 z3="-1.254872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.038619"
                                 y3="-1.470496"
                                 z3="-1.054802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.329562"
                                 y3="0.177553"
                                 z3="-0.886358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.148911"
                                 y3="-0.187644"
                                 z3="1.612176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.761348"
                                 y3="-1.853775"
                                 z3="1.400357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.87154"
                                 y3="1.466522"
                                 z3="0.08393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.793302"
                                 y3="1.199692"
                                 z3="-1.30555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.749242"
                                 y3="2.936885"
                                 z3="0.189585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.928577"
                                 y3="1.868216"
                                 z3="1.593042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.97417"
                                 y3="-0.547985"
                                 z3="1.245677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.471901"
                                 y3="-1.042948"
                                 z3="-0.382653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.679395"
                                 y3="-1.93396"
                                 z3="1.573823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.200857"
                                 y3="-2.396491"
                                 z3="-0.083882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.018046"
                                 y3="0.397882"
                                 z3="0.550146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.103376"
                                 y3="-0.976986"
                                 z3="0.566166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.422086"
                                 y3="-1.825935"
                                 z3="-0.854986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.466692"
                                 y3="0.300138"
                                 z3="-2.192499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.082816"
                                 y3="1.204331"
                                 z3="-0.762365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.2752"
                                 y3="-1.337984"
                                 z3="1.437699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="8.037349"
                                 y3="1.217635"
                                 z3="-0.07234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a37" order="S"/>
                           <bond atomRefs2="a6 a38" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 19 N 2 O 5 P 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">291.1561609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H19N2O5PS/c13-9-3-1-4-10(14)12(9)7-2-5-11-6-8-19-18(15,16)17/h11,15-16H,1-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,13,14,17,18,10,19,15,16,9,8,3,4,5,6,7,2,1/E:(3,4)(9,10)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1,17.1,18.4/rA:38SP4O1O1OOO1NNCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:s1;;;s2;s2;s2;;;s8;s10;;s12;s12;s3s8s13;s4s8s14;s9s11;s9;s1s18;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s9;s18;s18;s19;s19;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 2.264847 0.000000 7.782761 8.328691 0.000000 9.324609 10.389085 4.658536 0.000000 3.304390 1.743533 9.542547 11.085727 0.000000 3.083402 1.716756 9.614908 11.915195 2.556616 0.000000 3.264906 1.592310 7.321457 9.822780 2.800292 2.863398 0.000000 8.267218 9.144410 2.331191 2.332006 10.109015 10.586143 8.374918 0.000000 4.179050 4.890006 4.232834 5.519125 5.768786 6.433087 4.363269 4.357179 0.000000 6.888276 7.856810 2.757861 2.767047 8.763169 9.325715 7.227158 1.491813 3.003581 0.000000 6.645049 7.259756 3.336749 3.422482 7.965634 8.855799 6.526970 2.515278 2.491022 1.543575 0.000000 10.886867 11.746196 3.705109 3.705340 12.823904 13.096531 10.864145 2.846224 7.116292 4.312286 5.267066 0.000000 10.071321 10.713332 2.444289 4.204887 11.843389 12.040436 9.708764 2.519892 6.304902 3.883323 4.636173 1.539474 0.000000 10.754227 11.643374 4.204222 2.444523 12.546960 13.102500 10.834214 2.519884 6.820023 3.886550 4.669303 1.539487 2.512197 0.000000 8.572909 9.260140 1.261584 3.653651 10.373610 10.615741 8.323285 1.424071 4.789519 2.491624 3.287488 2.554931 1.525167 2.943562 0.000000 9.368798 10.326083 3.653106 1.261627 11.173136 11.811376 9.617341 1.424197 5.452224 2.496485 3.333839 2.555621 2.944121 1.525622 2.523438 0.000000 5.351948 6.001433 4.417187 4.555073 6.576470 7.633235 5.474935 3.881169 1.480305 2.554169 1.541704 6.708798 6.064839 6.119233 4.625788 4.696752 0.000000 2.869522 3.690078 5.618180 6.751550 4.466415 5.241930 3.553292 5.777737 1.472207 4.365485 3.844853 8.545698 7.754906 8.227706 6.234676 6.815895 2.498975 0.000000 1.904911 3.117213 5.883967 7.666691 4.365286 4.357289 3.177919 6.426452 2.448961 5.098444 4.917718 9.022591 8.172225 8.933645 6.675081 7.591789 3.805143 1.536403 0.000000 7.007146 8.210396 3.767805 2.375798 9.023837 9.667691 7.770975 2.101885 3.424352 1.102258 2.182047 4.687169 4.588915 4.055202 3.347808 2.563773 2.829860 4.582891 5.356555 0.000000 6.222564 7.249790 2.421558 3.753574 8.324874 8.618018 6.632574 2.111601 2.635152 1.100408 2.176252 4.687602 4.076481 4.588220 2.592857 3.343068 2.774905 3.951275 4.386107 1.801999 0.000000 6.875796 7.201940 2.836825 4.109835 7.984221 8.777966 6.251954 2.733409 2.746062 2.176486 1.107723 5.225024 4.313313 4.834116 3.022081 3.730338 2.177824 4.137600 5.093010 3.090317 2.531536 0.000000 7.500742 8.081598 4.078054 2.974003 8.620016 9.723558 7.374033 2.784210 3.435243 2.180703 1.105930 5.305971 4.876137 4.424159 3.746569 3.132320 2.168508 4.655948 5.865524 2.500318 3.088980 1.787719 0.000000 11.953766 12.757153 4.576273 4.576253 13.843114 14.098328 11.820739 3.912808 8.167632 5.393500 6.265165 1.104503 2.183061 2.182846 3.503998 3.504490 7.740194 9.608855 10.079988 5.768874 5.772038 6.149820 6.234694 0.000000 10.709387 11.743601 3.903211 3.902975 12.888676 13.021073 10.963192 3.063889 7.177772 4.377575 5.578727 1.106330 2.180759 2.180638 2.867379 2.868031 6.901659 8.545212 8.888651 4.614155 4.598420 5.657578 5.736048 1.778890 0.000000 10.261560 10.873646 2.580334 5.199837 12.119321 12.094225 9.836069 3.355469 6.741441 4.573772 5.387303 2.210497 1.102905 3.493656 2.124312 3.943881 6.718884 8.147030 8.376351 5.321746 4.523912 4.974820 5.774418 2.584043 2.518597 0.000000 10.525497 10.970439 2.900840 4.559810 12.022422 12.348456 9.863925 3.055483 6.624797 4.371597 4.786917 2.184984 1.109331 2.811051 2.140596 3.359327 6.267719 8.090341 8.622351 5.148780 4.686008 4.302651 4.890980 2.492766 3.097823 1.773106 0.000000 11.216791 11.930066 4.558797 2.901320 12.754396 13.442768 11.033293 3.055334 7.143709 4.374477 4.820682 2.184983 2.810989 1.109285 3.358808 2.140626 6.323205 8.569650 9.386710 4.650999 5.161818 4.852555 4.413262 2.492623 3.097716 3.841887 2.655552 0.000000 11.404599 12.427511 5.199247 2.580142 13.295139 13.884130 11.705019 3.355500 7.564431 4.578612 5.437000 2.210390 3.493585 1.102909 3.943264 2.124739 6.804328 8.918152 9.635540 4.504284 5.309142 5.748488 5.101556 2.583573 2.518267 4.374252 3.841887 1.773184 0.000000 5.617049 5.915656 5.141128 5.209006 6.248269 7.613141 5.332880 4.684264 2.172630 3.509050 2.175249 7.434941 6.734733 6.762372 5.368080 5.402366 1.118307 2.811302 4.267286 3.809471 3.814038 2.528595 2.448213 8.414254 7.746378 7.423702 6.775416 6.804303 7.467445 0.000000 5.390414 6.355505 5.117743 4.381010 6.819001 7.947198 6.086120 4.186335 2.105688 2.786814 2.180694 7.004876 6.579159 6.285517 5.164911 4.783071 1.108598 2.734050 4.034021 2.610633 3.100299 3.094752 2.519475 8.060386 7.096122 7.281701 6.878291 6.581463 6.815207 1.786314 0.000000 4.511246 4.857499 3.738586 5.868425 5.876261 6.365135 4.022609 4.366565 1.029858 3.236510 2.661793 6.972562 5.971859 6.833249 4.498686 5.595882 2.092933 2.090565 2.717003 3.925544 2.761042 2.483234 3.676663 7.975269 7.104996 6.311747 6.213843 7.090100 7.684101 2.569063 2.979649 0.000000 3.031036 3.164188 6.221193 7.428468 3.677647 4.846760 2.936919 6.477919 2.175339 5.119722 4.308389 9.247779 8.372654 8.887231 6.880082 7.500022 2.920302 1.118616 2.179114 5.413982 4.805593 4.449623 5.013000 10.281159 9.348376 8.782016 8.582652 9.113047 9.622398 2.794075 3.295781 2.497823 0.000000 3.042628 4.249785 6.233520 6.626039 4.760902 5.729839 4.427867 6.010924 2.101752 4.529233 4.096345 8.818965 8.199210 8.363358 6.682230 6.883156 2.651364 1.106454 2.172838 4.479303 4.253212 4.639279 4.752733 9.904207 8.766415 8.671997 8.583230 8.748889 8.940871 2.991280 2.419503 2.981792 1.790124 0.000000 2.427779 4.072319 5.682143 7.340765 5.341962 5.100359 4.204152 6.121410 2.724357 4.826185 4.980606 8.613897 7.876865 8.584415 6.403714 7.259726 4.035770 2.191500 1.102504 4.972658 4.016538 5.271249 5.951830 9.682208 8.356038 8.043411 8.454537 9.153607 9.218344 4.729779 4.105129 3.103261 3.105905 2.512194 0.000000 2.466840 2.969697 5.583737 8.028051 4.464250 4.130164 2.598381 6.516523 2.739875 5.328533 5.109946 8.980196 7.978774 9.033291 6.533040 7.790765 4.189938 2.197185 1.103085 5.785267 4.531967 5.048124 6.123341 9.993706 8.892724 8.077691 8.376819 9.440966 9.822783 4.591631 4.661754 2.576106 2.554126 3.102846 1.800682 0.000000 3.743406 2.343004 9.315981 10.625884 0.990834 3.479339 2.977975 9.756986 5.474592 8.420884 7.490406 12.501675 11.539712 12.134439 10.080673 10.758828 6.094319 4.246644 4.486942 8.680421 8.095091 7.514729 8.053169 13.510541 12.633842 11.889938 11.654547 12.276320 12.879802 5.629099 6.350849 5.607018 3.309132 4.510098 5.510582 4.636266 0.000000 3.933689 2.302553 10.411576 12.681018 2.518416 0.993462 3.341084 11.384628 7.179447 10.122018 9.551677 13.918161 12.834280 13.891557 11.415407 12.597026 8.301769 5.969703 5.230898 10.474560 9.459568 9.444563 10.373855 14.911785 13.885533 12.904315 13.088621 14.183697 14.687575 8.172019 8.629754 7.094371 5.437659 6.434830 6.030679 5.002370 3.452039 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H19N2O5PS</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="S"
                                 id="a1"
                                 x3="-4.226517"
                                 y3="-0.429024"
                                 z3="1.536386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-5.204201"
                                 y3="0.439004"
                                 z3="-0.31299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.963369"
                                 y3="2.056235"
                                 z3="-0.106902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.830746"
                                 y3="-2.200352"
                                 z3="0.203458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-6.079311"
                                 y3="-0.798607"
                                 z3="-1.174621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-6.59789"
                                 y3="1.165313"
                                 z3="0.377919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.232454"
                                 y3="1.305611"
                                 z3="-1.229588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.915053"
                                 y3="-0.056321"
                                 z3="0.149728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.408117"
                                 y3="-0.502499"
                                 z3="-0.160339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.552166"
                                 y3="-0.635558"
                                 z3="0.330092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.883098"
                                 y3="-0.965501"
                                 z3="-1.021244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.498243"
                                 y3="1.098972"
                                 z3="0.455364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.402486"
                                 y3="1.943969"
                                 z3="-0.219376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.409385"
                                 y3="-0.351567"
                                 z3="-0.052635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.007414"
                                 y3="1.349928"
                                 z3="-0.054989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.018371"
                                 y3="-0.956105"
                                 z3="0.112095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.450411"
                                 y3="-1.50308"
                                 z3="-0.833443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.797395"
                                 y3="-0.920393"
                                 z3="0.089986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.442381"
                                 y3="0.059783"
                                 z3="1.081844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.663147"
                                 y3="-1.553652"
                                 z3="0.929892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.938841"
                                 y3="0.095557"
                                 z3="0.877999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.855869"
                                 y3="-0.05244"
                                 z3="-1.647845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.482263"
                                 y3="-1.724415"
                                 z3="-1.558021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="7.495249"
                                 y3="1.520068"
                                 z3="0.234944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.369893"
                                 y3="1.122349"
                                 z3="1.553975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.358849"
                                 y3="2.972526"
                                 z3="0.176308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.604385"
                                 y3="2.032024"
                                 z3="-1.306619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.668606"
                                 y3="-0.394561"
                                 z3="-1.13035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="7.112189"
                                 y3="-1.024414"
                                 z3="0.466742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.050923"
                                 y3="-1.813844"
                                 z3="-1.830662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.473804"
                                 y3="-2.414142"
                                 z3="-0.202247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.35662"
                                 y3="0.416434"
                                 z3="-0.622418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.421342"
                                 y3="-0.972813"
                                 z3="-0.836969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.781926"
                                 y3="-1.935389"
                                 z3="0.530196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.904537"
                                 y3="0.06555"
                                 z3="2.044239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.479245"
                                 y3="1.084597"
                                 z3="0.675404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.553553"
                                 y3="-1.288559"
                                 z3="-1.856734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.404516"
                                 y3="1.10789"
                                 z3="-0.199163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a37" order="S"/>
                           <bond atomRefs2="a6 a38" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 19 N 2 O 5 P 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">291.1561609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H19N2O5PS/c13-9-3-1-4-10(14)12(9)7-2-5-11-6-8-19-18(15,16)17/h11,15-16H,1-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,13,14,17,18,10,19,15,16,9,8,3,4,5,6,7,2,1/E:(3,4)(9,10)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1,17.1,18.4/rA:38SP4O1O1OOO1NNCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:s1;;;s2;s2;s2;;;s8;s10;;s12;s12;s3s8s13;s4s8s14;s9s11;s9;s1s18;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s9;s18;s18;s19;s19;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8392183 0.0794164 0.0768159</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= 12880 NPrTT= 63289 LenC2= 9874 LenP2D= 30199.</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= 2.73D-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= 230 230 230 230 230 MxSgAt= 38 MxSgA2= 38.</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">-1615.44018053546</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1614.35356962952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.086610905943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1615.58780492116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.234235291636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1615.78274429879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.194939377631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.07507255495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.292328256161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.14707391002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072001355071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.17117026948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024096359465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.17524357176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004073302274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.17579208928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000548517522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.17582925168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037162398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.17583422590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004974223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.17606284331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000228617404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.17606114995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001693360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.17606334297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002193026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.17606330031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000042665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.17606337680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.17606339055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.17606339082</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">-1616.17606339081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.17606339083</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">-1616.17606339</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">1.609947678183e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.156982529661e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.256669298102e+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=454274501.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      200566 IEndB=      200566 NGot=   939524096 MDV=   492602536</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   492602536 LenY=   492542559</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=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 939523468 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=454085301.</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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 2.87D+02 9.26D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 1.67D+02 2.43D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 4.37D-01 1.21D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 2.03D-04 1.97D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">71 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 2.77D-08 1.44D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 1.47D-12 1.18D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 4.28D-16 3.37D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.80D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 538 with 117 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 183.57 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">242.331 -6.679 164.271 4.958 -5.239 144.093</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">355.003 -22.996 342.301 4.963 -42.778 292.757</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">PT2590.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-10T13:37:40.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="82">-88.11322 -76.51879 -18.81036 -18.80600 -18.76668 -18.75924 -18.75899 -14.06029 -13.98771 -10.02317 -10.02290 -9.93956 -9.93411 -9.92961 -9.92778 -9.92666 -9.92642 -9.92527 -9.90151 -7.71342 -6.48878 -5.73711 -5.73216 -5.72226 -4.70532 -4.70519 -4.70407 -0.98791 -0.98050 -0.96304 -0.94374 -0.89734 -0.86580 -0.83190 -0.76124 -0.73858 -0.70354 -0.68097 -0.65346 -0.62158 -0.59006 -0.58886 -0.57462 -0.54923 -0.53920 -0.50833 -0.48462 -0.45592 -0.45264 -0.44962 -0.43539 -0.42368 -0.41446 -0.41093 -0.40633 -0.40298 -0.39407 -0.38823 -0.37977 -0.37209 -0.36805 -0.35648 -0.34684 -0.34145 -0.33677 -0.33526 -0.33049 -0.32655 -0.32015 -0.31975 -0.30892 -0.30696 -0.29865 -0.29767 -0.28582 -0.26347 -0.25538 -0.24301 -0.23030 -0.22866 -0.21579 -0.17727</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="162">-0.10636 -0.07840 -0.02494 -0.02315 -0.02085 -0.00063 0.04935 0.05685 0.06177 0.07249 0.07639 0.08664 0.08970 0.09722 0.09939 0.11205 0.11696 0.12358 0.12921 0.13329 0.13859 0.14210 0.14923 0.15077 0.15188 0.16113 0.16386 0.16803 0.17764 0.18543 0.18719 0.19932 0.20513 0.20640 0.20839 0.22362 0.22966 0.23770 0.24652 0.25847 0.26086 0.26422 0.28733 0.29235 0.29845 0.30008 0.31348 0.32021 0.32043 0.33354 0.34946 0.35870 0.36610 0.36966 0.37448 0.38848 0.39194 0.40079 0.40285 0.41678 0.42799 0.42994 0.44218 0.44615 0.45275 0.46047 0.47568 0.48090 0.49830 0.50818 0.51334 0.52566 0.53362 0.54727 0.56726 0.58706 0.59173 0.60140 0.61574 0.62440 0.63604 0.65647 0.66580 0.67536 0.69570 0.72309 0.72394 0.72992 0.74823 0.75528 0.76786 0.78196 0.79243 0.80232 0.80613 0.81021 0.83797 0.84539 0.86693 0.86931 0.87177 0.90293 0.90953 0.93265 0.95349 0.95828 0.97628 0.98534 0.99330 0.99930 1.01704 1.05037 1.06329 1.08088 1.08698 1.10602 1.11305 1.13225 1.13822 1.14008 1.15036 1.18035 1.22076 1.24505 1.27552 1.30147 1.33506 1.33983 1.36797 1.37062 1.51675 1.53907 1.59018 1.66371 1.70082 4.57729 4.58788 4.67994 5.11034 5.12469 5.18079 6.10421 7.35559 22.35546 22.43394 22.48632 22.53000 22.55296 22.58768 22.61728 22.62321 22.64020 22.66459 31.49195 31.49864 41.35346 41.40820 41.47136 41.53892 41.54638 166.44152 191.58750</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">S P O O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">0.024016 1.072683 -0.230849 -0.231496 -0.678480 -0.656452 -0.588975 -0.190297 -0.308331 -0.344146 -0.426540 -0.413497 -0.490726 -0.491211 0.197631 0.198134 -0.368656 -0.266246 -0.713990 0.236048 0.272176 0.226150 0.233827 0.228550 0.226241 0.261898 0.235306 0.235432 0.261429 0.198295 0.212772 0.268501 0.199863 0.219898 0.293483 0.300369 0.392553 0.404639</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">S P O O O O O N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.024016 1.072683 -0.230849 -0.231496 -0.285928 -0.251813 -0.588975 -0.190297 -0.039830 0.164078 0.033438 0.041293 0.006478 0.005650 0.197631 0.198134 0.042411 0.153515 -0.120139</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">1.33126605e+00 -3.85150000e-01 -8.08588524e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.42330865e+02 -6.67899511e+00 1.64271326e+02 4.95824322e+00 -5.23907088e+00 1.44093166e+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">-4.0572 -0.0015 -0.0012 0.0012 4.6430 7.4033 14.0341 17.0276 20.9159</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="108">13.8069 16.8744 20.8400 26.7175 37.5507 53.9218 67.4791 87.3871 100.8603 118.3113 134.9771 140.1620 143.4462 171.2800 191.7334 214.2986 236.9977 254.1292 267.7354 285.3120 308.7354 321.6286 334.5281 352.9802 355.8668 363.6442 421.0873 438.8470 439.8382 454.7635 525.6838 543.2344 552.4023 595.8198 646.2423 658.2208 673.1466 685.6628 712.9064 715.7768 764.0446 771.2312 855.2811 861.7668 900.8880 905.1565 921.4698 963.6352 986.6056 1014.2062 1021.4081 1041.5785 1058.5978 1060.0840 1063.3666 1069.3685 1083.8303 1095.8428 1121.4488 1134.0237 1149.6834 1158.8350 1192.0298 1224.1648 1233.2260 1246.8715 1260.1118 1282.6968 1289.1088 1305.9192 1321.0406 1322.2425 1326.1367 1333.3672 1340.1254 1352.5622 1376.3089 1383.0418 1423.5659 1441.4660 1446.7799 1451.6338 1457.9042 1474.0791 1475.8632 1479.2868 1489.1125 1585.6024 1629.0673 2867.4422 2875.7142 2984.4149 2986.1551 2988.6941 3001.8614 3005.9072 3026.7209 3035.0754 3049.2792 3054.8589 3066.1364 3076.8867 3080.9701 3115.2530 3122.6376 3437.3947 3563.5643 3597.2066</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">6.8524 6.2888 6.8091 6.8479 6.0171 3.9989 4.7331 2.7902 3.3570 3.6791 3.4264 2.8260 4.6715 3.7415 2.6949 2.1155 2.0664 2.3995 1.8374 7.1415 4.7569 3.2701 3.5274 2.7387 3.8241 2.4112 5.5565 4.7746 11.8361 4.3127 2.8204 4.2472 2.9610 3.4822 5.2060 3.3548 3.1772 2.3357 11.4215 3.0321 1.1680 1.2440 1.6242 1.9033 2.1253 2.2778 2.4771 2.1930 1.6168 1.3943 1.4592 3.5540 2.4720 2.0788 2.3842 1.8577 3.5206 2.9534 1.7032 1.3337 3.7514 1.6320 1.5991 1.3417 1.2618 1.2707 1.3092 1.4749 1.1153 2.3211 1.3918 1.5243 1.6967 1.3843 1.3877 1.6076 1.4664 1.3709 1.0920 1.0788 1.1018 1.0955 1.1472 1.1013 1.1094 1.0864 1.0807 11.1281 9.6358 1.0708 1.0705 1.0680 1.0671 1.0690 1.0798 1.0611 1.0869 1.0595 1.0643 1.0959 1.1001 1.0936 1.0968 1.1074 1.1053 1.0744 1.0657 1.0664</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0008 0.0011 0.0017 0.0029 0.0050 0.0069 0.0127 0.0126 0.0201 0.0303 0.0368 0.0327 0.0566 0.0647 0.0584 0.0572 0.0684 0.0913 0.0776 0.3425 0.2671 0.1993 0.2326 0.2010 0.2853 0.1879 0.5805 0.5418 1.3491 0.5255 0.4592 0.7385 0.5324 0.7283 1.2810 0.8564 0.8482 0.6470 3.4201 0.9153 0.4017 0.4360 0.7000 0.8328 1.0163 1.0995 1.2392 1.1998 0.9273 0.8450 0.8969 2.2717 1.6322 1.3764 1.5884 1.2516 2.4367 2.0897 1.2620 1.0105 2.9215 1.2913 1.3387 1.1847 1.1306 1.1639 1.2248 1.4297 1.0920 2.3323 1.4310 1.5701 1.7580 1.4501 1.4684 1.7328 1.6365 1.5450 1.3039 1.3207 1.3589 1.3602 1.4366 1.4099 1.4238 1.4007 1.4120 16.4839 15.0666 5.1872 5.2156 5.6046 5.6061 5.6261 5.7328 5.6486 5.8666 5.7503 5.8304 6.0257 6.0936 6.1002 6.1340 6.3321 6.3502 7.4796 7.9738 8.1298</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">0.1320 0.5706 1.8067 0.5148 0.9195 2.4377 5.7784 0.4269 3.7800 23.8883 36.9963 4.4221 5.6289 12.7711 22.3567 16.5071 3.0444 32.8121 29.0764 3.5756 16.7202 38.7298 22.6805 11.2659 7.0943 94.1598 14.7535 2.8242 158.0630 0.1265 2.6214 10.5480 11.1355 8.9349 2.9162 159.5158 52.5764 142.1772 179.1485 7.8924 4.6981 11.9654 0.1264 4.5767 5.5621 3.0455 10.4517 22.1306 59.2680 132.6469 7.3815 2.8225 18.7556 4.0110 83.3485 37.6845 0.6547 1.9240 16.4355 80.0151 98.1434 50.7288 11.2150 16.4024 20.7647 7.2242 32.0955 27.0282 11.5731 88.6373 15.3838 54.1501 27.8090 3.4630 55.0738 52.8863 12.5803 8.6400 10.4147 5.3591 6.7021 23.8757 65.1336 14.7115 3.8247 15.5991 7.5164 389.0304 51.2376 53.9716 165.0578 8.5189 6.8459 8.6117 39.9803 38.0835 17.9238 8.9617 14.0276 21.7318 33.8784 11.5303 13.0306 1.0115 2.5161 0.1554 81.3068 56.8265</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="38">16 15 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="12312">0.05 -0.11 -0.06 -0.03 0.05 0.06 -0.01 -0.02 -0.24 0.01 0.02 0.24 -0.10 0.13 0.01 0.02 0.02 0.19 -0.06 0.10 0.08 -0.01 0.01 0.00 0.01 -0.05 -0.14 -0.01 0.02 -0.04 0.05 -0.04 -0.05 -0.04 0.06 0.07 0.00 -0.01 -0.08 0.01 0.02 0.20 0.00 -0.01 -0.11 0.01 0.02 0.15 0.05 -0.05 -0.09 0.02 -0.05 -0.14 0.04 -0.08 -0.10 -0.04 0.04 0.01 -0.04 0.04 -0.10 0.06 -0.07 -0.09 0.08 -0.06 0.00 -0.03 0.05 0.11 -0.12 0.16 0.06 -0.03 0.03 -0.18 0.07 -0.11 -0.07 0.09 -0.08 0.22 -0.02 0.07 0.32 0.08 -0.08 -0.10 0.03 -0.04 -0.07 0.01 -0.05 -0.16 0.00 -0.03 -0.13 0.03 -0.07 -0.17 0.06 -0.10 -0.11 0.01 -0.07 -0.07 -0.15 0.18 -0.06 -0.01 0.08 0.23 -0.06 -0.07 -0.01 0.08 0.07 -0.02 -0.13 -0.06 -0.01 0.07 0.03 0.01 0.09 0.16 -0.16 0.07 0.08 -0.06 0.17 0.10 0.09 -0.02 -0.01 0.00 0.00 -0.12 0.12 0.01 -0.07 0.05 -0.02 -0.10 0.07 -0.07 0.11 -0.11 -0.13 0.05 -0.09 -0.02 0.10 -0.08 -0.09 -0.01 -0.03 0.02 0.04 -0.02 -0.01 -0.12 0.11 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