<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000178597</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</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="0.6750"
                        y3="-1.1024"
                        z3="1.4652"/>
                  <atom elementType="P"
                        id="a2"
                        x3="1.6596"
                        y3="-0.3682"
                        z3="-0.2627"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.1778"
                        y3="-1.1574"
                        z3="-1.4627"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.3567"
                        y3="-0.9117"
                        z3="-1.4236"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.7265"
                        y3="0.4335"
                        z3="0.2713"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.2779"
                        y3="-0.4920"
                        z3="0.0306"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.3520"
                        y3="1.2496"
                        z3="-0.3520"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.9688"
                        y3="-0.3185"
                        z3="-0.3882"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.2208"
                        y3="0.0691"
                        z3="-0.9370"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.8363"
                        y3="-1.7841"
                        z3="0.4222"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.6415"
                        y3="2.0935"
                        z3="0.8075"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.0589"
                        y3="1.7043"
                        z3="-0.8579"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.5904"
                        y3="-0.4528"
                        z3="-0.5257"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.3176"
                        y3="-1.4926"
                        z3="0.5490"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.9936"
                        y3="3.4384"
                        z3="0.5085"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.1553"
                        y3="3.2115"
                        z3="-0.7391"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.0036"
                        y3="-0.8693"
                        z3="0.9139"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.4572"
                        y3="-1.5184"
                        z3="-0.2343"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.8639"
                        y3="-0.0375"
                        z3="1.6307"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.7710"
                        y3="-1.3359"
                        z3="-0.6658"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.1777"
                        y3="0.1450"
                        z3="1.1992"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.6313"
                        y3="-0.5042"
                        z3="0.0509"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.1994"
                        y3="1.1631"
                        z3="-0.9353"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.9803"
                        y3="-0.2733"
                        z3="-1.9505"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.6514"
                        y3="-2.5362"
                        z3="-0.3537"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.4350"
                        y3="-2.1533"
                        z3="1.3694"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.7190"
                        y3="2.2054"
                        z3="0.9622"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.2116"
                        y3="1.6908"
                        z3="1.7297"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.7803"
                        y3="1.3695"
                        z3="-0.2584"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.1057"
                        y3="1.3959"
                        z3="-1.8946"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.2289"
                        y3="0.3462"
                        z3="-0.1341"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.1017"
                        y3="-0.9040"
                        z3="-1.3832"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.9312"
                        y3="-2.3895"
                        z3="0.4218"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.5388"
                        y3="-1.0691"
                        z3="1.5365"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.7405"
                        y3="4.2200"
                        z3="0.3337"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.3630"
                        y3="3.7550"
                        z3="1.3467"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.8266"
                        y3="3.6897"
                        z3="-0.6706"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.6727"
                        y3="3.6287"
                        z3="-1.6119"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.8357"
                        y3="-2.2200"
                        z3="-0.7809"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.5269"
                        y3="0.4782"
                        z3="2.5266"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.0939"
                        y3="-1.8679"
                        z3="-1.5572"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.8194"
                        y3="0.8010"
                        z3="1.7820"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
               </bondArray>
               <formula concise="C 14 H 20 N 3 O 3 P 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">321.2068609999998</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/C14H20N3O3PS/c18-17(19)13-5-7-14(8-6-13)22-21(20,15-9-1-2-10-15)16-11-3-4-12-16/h5-8H,1-4,9-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,16,20,21,18,19,9,10,11,12,22,17,6,7,8,4,5,3,2,1/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(15,16)(18,19)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,18.1,19.1,20.1,21.4/rA:42SP4O1O1O1NNNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;;s2;s2;s4s5;s6;s6;s7;s7;s9;s10s13;s11;s12s15;s1;s17;s17;s18;s19;s8s20s21;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9424.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=000178597.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) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000178597</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">32 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 2 2 4 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">2 17 3 6 7 8 8 9 10 11 12 22 13 23 24 14 25 26 15 27 28 16 29 30 14 31 32 33 34 16 35 36 37 38 18 19 20 39 21 40 22 41 22 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">2.1199 1.7821 1.5149 1.6493 1.6492 1.2548 1.2548 1.4629 1.4611 1.463 1.4611 1.4199 1.5223 1.0942 1.0965 1.515 1.0963 1.0929 1.5225 1.0943 1.0943 1.5149 1.0843 1.0941 1.5201 1.0952 1.0956 1.0941 1.097 1.5201 1.0951 1.0957 1.0943 1.0971 1.3948 1.3949 1.3948 1.085 1.3948 1.0873 1.3948 1.0871 1.3949 1.0871</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">2 1 1 1 3 3 6 2 2 9 2 2 11 4 4 5 6 6 6 13 13 23 6 6 6 14 14 25 7 7 7 15 15 27 7 7 7 16 16 29 9 9 9 14 14 31 10 10 10 13 13 33 11 11 11 16 16 35 12 12 12 15 15 37 1 1 18 17 17 20 17 17 21 18 18 22 19 19 22 8 8 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 2 2 2 2 2 2 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">17 3 6 7 6 7 7 9 10 10 11 12 12 5 22 22 13 23 24 23 24 24 14 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 14 31 32 31 32 32 13 33 34 33 34 34 16 35 36 35 36 36 15 37 38 37 38 38 18 19 19 20 39 39 21 40 40 22 41 41 22 42 42 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">98.0493 108.512 106.5452 107.2922 114.4449 114.131 105.4423 119.0781 119.2779 105.6724 119.0791 119.2813 105.6662 122.0289 118.983 118.9881 105.6455 111.7058 110.5008 111.0971 109.878 108.0206 103.0592 110.6434 112.9976 110.8632 110.5766 108.6445 105.6457 111.4612 112.2037 110.8831 108.8691 107.7779 103.0703 113.4178 111.9331 108.2448 111.3662 108.6884 105.3122 111.7784 110.4631 110.5413 110.8184 107.9528 104.3541 112.3879 110.2897 112.2038 109.6435 107.9405 105.3082 111.8125 110.4836 110.588 110.7082 107.9634 104.3565 112.4929 110.2409 112.2238 109.6398 107.8665 120.007 119.9962 119.9968 120.0059 121.9612 117.9228 119.9973 121.0037 118.9988 120.0008 117.9946 121.9996 120.0037 117.976 122.0203 120.0043 120.0002 119.9955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="123">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="123">17 17 17 2 2 1 1 3 3 7 7 1 1 3 3 6 6 2 2 2 10 10 10 2 2 2 9 9 9 2 2 2 12 12 12 2 2 2 11 11 11 4 4 5 5 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 11 11 11 35 35 35 36 36 36 1 1 19 19 1 1 18 18 17 17 39 39 17 17 40 40 18 18 41 41 19 19 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="123">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 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 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="123">2 2 2 17 17 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 22 22 22 22 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="123">3 6 7 18 19 9 10 9 10 9 10 11 12 11 12 11 12 13 23 24 13 23 24 14 25 26 14 25 26 15 27 28 15 27 28 16 29 30 16 29 30 20 21 20 21 14 31 32 14 31 32 14 31 32 13 33 34 13 33 34 13 33 34 16 35 36 16 35 36 16 35 36 15 37 38 15 37 38 15 37 38 10 33 34 10 33 34 10 33 34 12 37 38 12 37 38 12 37 38 20 39 20 39 21 40 21 40 22 41 22 41 22 42 22 42 8 21 8 21 8 20 8 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="123">-56.302 -179.9931 67.4624 59.9949 -119.9993 -173.8099 54.4199 66.2649 -65.5054 -59.9964 168.2334 53.2931 -78.4721 173.5471 41.7819 -59.9992 168.2356 -168.781 70.3011 -49.985 -31.2871 -152.205 87.5089 178.223 59.6639 -62.4108 40.8316 -77.7275 160.1978 -168.7781 70.7007 -50.2844 -31.2851 -151.8063 87.2087 178.2184 61.4231 -62.0007 40.829 -75.9664 160.6098 -0.0109 179.9985 179.9729 -0.0178 9.1743 -110.9018 128.8753 130.4874 10.4113 -109.8116 -110.0348 129.8892 9.6662 -34.0555 -155.8781 83.6265 84.3501 -37.4725 -157.9679 -155.0847 83.0928 -37.4026 9.18 -110.9687 128.7582 130.0781 9.9294 -110.3436 -111.5137 128.3376 8.0646 -34.0519 -155.959 83.6035 86.3546 -35.5525 -155.9901 -154.2228 83.8701 -36.5675 15.1796 137.1236 -102.9457 136.0693 -101.9868 17.9439 -104.2856 17.6584 137.589 15.1719 137.2562 -102.896 136.1253 -101.7904 18.0574 -104.2572 17.827 137.6749 -179.9976 3.8976 -0.0034 -176.1082 179.9976 0.1338 0.0034 -179.8604 0.0023 -179.2017 176.2624 -2.9416 -0.0023 -179.942 179.8641 -0.0755 -179.9919 -0.0013 -0.8207 179.1699 179.9919 0.0013 -0.071 179.9384</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="123">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">252</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 16290 NPrTT= 80720 LenC2= 13990 LenP2D= 42664.</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= 276 RedAO= T EigKep= 6.03D-04 NBF= 276</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</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 48 out of a maximum of 252</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="120">0.00065 0.00129 0.00146 0.00370 0.00393 0.00496 0.00883 0.01182 0.01377 0.01417 0.01653 0.01915 0.01957 0.02129 0.02155 0.02157 0.02160 0.02161 0.02179 0.02418 0.02637 0.02734 0.03034 0.03247 0.04917 0.05065 0.05159 0.05285 0.05333 0.05388 0.05665 0.05749 0.05977 0.06068 0.06242 0.06273 0.06759 0.06799 0.06897 0.06953 0.06981 0.07171 0.08141 0.08234 0.08357 0.08371 0.08437 0.08957 0.09159 0.09665 0.09900 0.10177 0.10422 0.11224 0.11305 0.11450 0.13642 0.15515 0.15922 0.16000 0.16010 0.16056 0.18395 0.20548 0.20815 0.21372 0.21957 0.22032 0.22277 0.23081 0.23133 0.23917 0.25003 0.25047 0.25466 0.25583 0.26742 0.27372 0.28690 0.29009 0.29187 0.30005 0.30719 0.33737 0.34004 0.34029 0.34080 0.34108 0.34141 0.34202 0.34232 0.34244 0.34264 0.34325 0.34351 0.34404 0.34494 0.34723 0.35078 0.35118 0.35153 0.35192 0.35298 0.35557 0.35703 0.35861 0.36097 0.38036 0.39094 0.42181 0.42379 0.43030 0.45780 0.46391 0.46487 0.49254 0.52262 0.56408 0.65829 0.81218</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.72359907D-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">0.00093035 0.00000040</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000033 0.00000021</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="249">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="249">4.57752 3.45891 3.02974 3.23944 3.26414 2.44556 2.44716 2.82002 2.82571 2.82769 2.83966 2.78816 2.92384 2.09574 2.08624 2.92340 2.09311 2.08763 2.92306 2.09269 2.09096 2.92297 2.09271 2.08416 2.92916 2.08511 2.08856 2.08400 2.08872 2.92890 2.08435 2.08891 2.08377 2.08896 2.68565 2.68865 2.65899 2.07004 2.65674 2.06878 2.67217 2.06591 2.67217 2.06562 1.81080 1.93861 1.70097 1.89094 2.09205 1.98392 1.83014 2.19858 2.10811 1.96119 2.13431 2.07909 1.94470 2.15913 2.06250 2.06156 1.79376 1.93546 1.93621 1.93048 1.97626 1.89116 1.79752 1.92693 1.93626 1.94494 1.96730 1.89037 1.81134 1.91966 1.93142 1.93697 1.96803 1.89555 1.79865 1.93750 1.92589 1.94318 1.97678 1.88205 1.80282 1.95409 1.91968 1.97225 1.92282 1.89126 1.80542 1.95224 1.92235 1.97109 1.92407 1.88816 1.79743 1.95855 1.92123 1.97172 1.92306 1.89086 1.80776 1.94764 1.92403 1.97197 1.92412 1.88793 2.14651 2.03958 2.09606 2.08983 2.09331 2.09991 2.10063 2.08924 2.09332 2.08378 2.11542 2.08393 2.07334 2.12332 2.08650 2.08237 2.07822 2.12260 -0.68670 -2.88690 1.50410 0.61060 -2.58003 -2.18672 1.15662 2.00973 -0.93012 -0.24433 3.09901 0.69600 -1.88435 2.85992 0.27956 -1.10631 2.59652 -2.71570 1.50415 -0.59830 0.23865 -1.82469 2.35605 -3.13341 1.07147 -1.02436 0.18447 -1.89384 2.29352 -2.41881 1.79120 -0.30324 0.19981 -1.87336 2.31538 2.86225 0.78034 -1.30520 0.22513 -1.85679 2.34085 -0.00361 3.13801 3.13931 -0.00226 -0.56279 -2.69007 1.48933 1.50405 -0.62323 -2.72701 -2.65264 1.50327 -0.60051 -0.53155 -2.65807 1.52465 1.53419 -0.59233 -2.69280 -2.61927 1.53740 -0.56307 -0.54144 -2.66709 1.50878 1.51980 -0.60585 -2.71316 -2.63227 1.52527 -0.58204 -0.55839 -2.68499 1.49992 1.51958 -0.60701 -2.70529 -2.63916 1.51743 -0.58085 0.68734 2.80118 -1.36766 2.80237 -1.36698 0.74737 -1.36258 0.75125 2.86560 0.68744 2.79768 -1.37080 2.80415 -1.36879 0.74591 -1.36149 0.74875 2.86345 3.09965 -0.05967 0.00863 3.13250 -3.08838 0.05372 0.00567 -3.13542 -0.01431 3.13810 -3.13811 0.01431 -0.01384 3.13669 3.12724 -0.00541 -3.13553 0.00604 -0.00456 3.13701 -3.13351 0.00811 -0.00067 3.14095</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000034 0.000005 0.003988 0.000930</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">-3.966993e-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="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 2 2 4 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">2 17 3 6 7 8 8 9 10 11 12 22 13 23 24 14 25 26 15 27 28 16 29 30 14 31 32 33 34 16 35 36 37 38 18 19 20 39 21 40 22 41 22 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">2.4223 1.8304 1.6033 1.7142 1.7273 1.2941 1.295 1.4923 1.4953 1.4963 1.5027 1.4754 1.5472 1.109 1.104 1.547 1.1076 1.1047 1.5468 1.1074 1.1065 1.5468 1.1074 1.1029 1.55 1.1034 1.1052 1.1028 1.1053 1.5499 1.103 1.1054 1.1027 1.1054 1.4212 1.4228 1.4071 1.0954 1.4059 1.0947 1.414 1.0932 1.414 1.0931</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="82">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">2 1 1 1 3 3 6 2 2 9 2 2 11 4 4 5 6 6 6 13 13 23 6 6 6 14 14 25 7 7 7 15 15 27 7 7 7 16 16 29 9 9 9 14 14 31 10 10 10 13 13 33 11 11 11 16 16 35 12 12 12 15 15 37 1 1 18 17 17 20 17 17 21 18 18 22 19 19 22 8 8 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 2 2 2 2 2 2 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">17 3 6 7 6 7 7 9 10 10 11 12 12 5 22 22 13 23 24 23 24 24 14 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 14 31 32 31 32 32 13 33 34 33 34 34 16 35 36 35 36 36 15 37 38 37 38 38 18 19 19 20 39 39 21 40 40 22 41 41 22 42 42 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">103.7514 111.074 97.4585 108.3427 119.8657 113.67 104.8595 125.9694 120.786 112.368 122.2867 119.1229 111.4232 123.7091 118.1724 118.1184 102.7747 110.894 110.9364 110.6086 113.2312 108.3553 102.9906 110.4049 110.9396 111.4369 112.7179 108.31 103.7819 109.9885 110.6621 110.9801 112.7601 108.6068 103.0548 111.0109 110.3452 111.3363 113.2613 107.8335 103.2938 111.9611 109.9898 113.0015 110.1696 108.361 103.4432 111.855 110.1426 112.9349 110.241 108.1835 102.985 112.2169 110.0782 112.9715 110.1832 108.3386 103.577 111.5917 110.2386 112.9858 110.244 108.1704 122.9858 116.8593 120.0953 119.7386 119.9377 120.3159 120.3572 119.7044 119.9384 119.392 121.2048 119.4003 118.7934 121.657 119.5476 119.3111 119.0731 121.6158</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="122">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="122">17 17 17 2 2 1 1 3 3 7 7 1 1 3 3 6 6 2 2 2 10 10 10 2 2 2 9 9 9 2 2 2 12 12 12 2 2 2 11 11 11 4 4 5 5 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 11 11 11 35 35 35 36 36 36 1 1 19 19 1 1 18 18 17 17 39 39 17 17 40 40 18 18 41 41 19 19 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 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 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">2 2 2 17 17 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 22 22 22 22 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="122">3 6 7 18 19 9 10 9 10 9 10 11 12 11 12 11 12 13 23 24 13 23 24 14 25 26 14 25 26 15 27 28 15 27 28 16 29 30 16 29 30 20 21 20 21 14 31 32 14 31 32 14 31 32 13 33 34 13 33 34 13 33 34 16 35 36 16 35 36 16 35 36 15 37 38 15 37 38 15 37 38 10 33 34 10 33 34 10 33 34 12 37 38 12 37 38 12 37 38 20 39 20 39 21 40 21 40 22 41 22 41 22 42 22 42 8 21 8 21 8 20 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="122">-39.3449 -165.4072 86.1784 34.9851 -147.8251 -125.2898 66.2695 115.1489 -53.2918 -13.999 177.5603 39.878 -107.9654 163.8611 16.0178 -63.387 148.7696 -155.5979 86.1813 -34.2798 13.6738 -104.547 134.9919 -179.5312 61.3906 -58.6914 10.5691 -108.5092 131.4089 -138.5876 102.6283 -17.3742 11.4483 -107.3358 132.6617 163.995 44.71 -74.7827 12.8987 -106.3863 134.121 -0.2067 179.7948 179.869 -0.1296 -32.2457 -154.1298 85.3323 86.1758 -35.7083 -156.2462 -151.9848 86.131 -34.4068 -30.4556 -152.2964 87.3559 87.9025 -33.9383 -154.2859 -150.0729 88.0863 -32.2614 -31.0223 -152.8129 86.447 87.0779 -34.7127 -155.4528 -150.8177 87.3917 -33.3484 -31.9935 -153.8385 85.9389 87.0658 -34.7792 -155.0018 -151.2129 86.9421 -33.2805 39.3816 160.4955 -78.3613 160.564 -78.322 42.8212 -78.0703 43.0437 164.1869 39.3873 160.2953 -78.5413 160.6662 -78.4258 42.7376 -78.0078 42.9001 164.0635 177.597 -3.4187 0.4946 179.4789 -176.9509 3.0781 0.3248 -179.6463 -0.8199 179.8 -179.8003 0.8196 -0.7931 179.7191 179.1779 -0.3099 -179.6527 0.3459 -0.2613 179.7372 -179.537 0.4644 -0.0382</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="122">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.6750"
                                 y3="-1.1024"
                                 z3="1.4652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="1.6596"
                                 y3="-0.3682"
                                 z3="-0.2627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.1778"
                                 y3="-1.1574"
                                 z3="-1.4627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.3567"
                                 y3="-0.9117"
                                 z3="-1.4236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.7265"
                                 y3="0.4335"
                                 z3="0.2713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.2779"
                                 y3="-0.4920"
                                 z3="0.0306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.3520"
                                 y3="1.2496"
                                 z3="-0.3520">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.9688"
                                 y3="-0.3185"
                                 z3="-0.3882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.2208"
                                 y3="0.0691"
                                 z3="-0.9370">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.8363"
                                 y3="-1.7841"
                                 z3="0.4222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.6415"
                                 y3="2.0935"
                                 z3="0.8075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.0589"
                                 y3="1.7043"
                                 z3="-0.8579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.5904"
                                 y3="-0.4528"
                                 z3="-0.5257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.3176"
                                 y3="-1.4926"
                                 z3="0.5490">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.9936"
                                 y3="3.4384"
                                 z3="0.5085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.1553"
                                 y3="3.2115"
                                 z3="-0.7391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.0036"
                                 y3="-0.8693"
                                 z3="0.9139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.4572"
                                 y3="-1.5184"
                                 z3="-0.2343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.8639"
                                 y3="-0.0375"
                                 z3="1.6307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.7710"
                                 y3="-1.3359"
                                 z3="-0.6658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.1777"
                                 y3="0.1450"
                                 z3="1.1992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.6313"
                                 y3="-0.5042"
                                 z3="0.0509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.1994"
                                 y3="1.1631"
                                 z3="-0.9353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.9803"
                                 y3="-0.2733"
                                 z3="-1.9505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.6514"
                                 y3="-2.5362"
                                 z3="-0.3537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.4350"
                                 y3="-2.1533"
                                 z3="1.3694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.7190"
                                 y3="2.2054"
                                 z3="0.9622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.2116"
                                 y3="1.6908"
                                 z3="1.7297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.7803"
                                 y3="1.3695"
                                 z3="-0.2584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.1057"
                                 y3="1.3959"
                                 z3="-1.8946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.2289"
                                 y3="0.3462"
                                 z3="-0.1341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.1017"
                                 y3="-0.9040"
                                 z3="-1.3832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.9312"
                                 y3="-2.3895"
                                 z3="0.4218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.5388"
                                 y3="-1.0691"
                                 z3="1.5365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.7405"
                                 y3="4.2200"
                                 z3="0.3337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.3630"
                                 y3="3.7550"
                                 z3="1.3467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.8266"
                                 y3="3.6897"
                                 z3="-0.6706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.6727"
                                 y3="3.6287"
                                 z3="-1.6119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.8357"
                                 y3="-2.2200"
                                 z3="-0.7809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.5269"
                                 y3="0.4782"
                                 z3="2.5266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.0939"
                                 y3="-1.8679"
                                 z3="-1.5572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.8194"
                                 y3="0.8010"
                                 z3="1.7820">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 20 N 3 O 3 P 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">321.2068609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20N3O3PS/c18-17(19)13-5-7-14(8-6-13)22-21(20,15-9-1-2-10-15)16-11-3-4-12-16/h5-8H,1-4,9-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,16,20,21,18,19,9,10,11,12,22,17,6,7,8,4,5,3,2,1/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(15,16)(18,19)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,18.1,19.1,20.1,21.4/rA:42SP4O1O1O1NNNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;;s2;s2;s4s5;s6;s6;s7;s7;s9;s10s13;s11;s12s15;s1;s17;s17;s18;s19;s8s20s21;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.119935 0.000000 2.971268 1.514915 0.000000 6.690511 7.132429 6.539234 0.000000 6.690560 7.448648 7.294318 2.195222 0.000000 3.034099 1.649317 2.661414 8.766251 9.055038 0.000000 3.048352 1.649203 2.656624 7.129250 7.152600 2.624623 0.000000 5.991834 6.629774 6.295951 1.254753 1.254812 8.259150 6.512508 0.000000 4.440234 2.684336 3.322727 9.639878 10.027041 1.462923 3.156868 9.214128 0.000000 3.397997 2.685495 3.318618 9.416969 9.817722 1.461056 3.996807 8.962953 2.330153 0.000000 3.403009 2.684329 3.992139 7.936236 7.571693 3.156927 1.463017 7.137472 3.714063 4.472291 0.000000 3.695124 2.685472 3.131621 6.040877 6.029998 3.996890 1.461094 5.439679 4.472309 5.298711 2.330162 0.000000 5.342922 3.940497 4.565684 10.993444 11.379497 2.378794 4.570817 10.560949 1.522285 2.397445 4.884145 5.946506 0.000000 4.748201 3.912045 4.614893 10.870569 11.214238 2.330304 4.904839 10.395522 2.418692 1.515025 5.142047 6.312960 1.520061 0.000000 4.651413 3.940623 5.004092 7.936163 7.365150 4.571046 2.379024 7.104124 4.884309 5.946671 1.522475 2.397460 6.110776 6.558458 0.000000 4.872244 3.912049 4.544930 6.917475 6.582839 4.904996 2.330448 6.232209 5.142191 6.313034 2.418819 1.514945 6.558426 7.101908 1.520111 0.000000 1.782124 2.954340 3.238786 4.941172 4.941256 4.387917 3.411904 4.209710 5.621457 4.950077 3.973167 3.300242 6.762156 6.362329 4.765442 4.552844 0.000000 2.758194 3.322380 2.929593 4.121725 4.721490 4.852303 3.945539 3.714132 5.937477 5.340668 4.871664 3.615692 7.133658 6.819981 5.579251 5.022642 1.394793 0.000000 2.758154 4.013649 4.480540 4.721507 4.121831 5.404165 3.991208 3.714205 6.605151 6.083039 4.184095 3.595018 7.771044 7.406844 4.637512 4.499902 1.394923 2.415925 0.000000 4.058399 4.552928 4.032361 2.727646 3.569862 6.147059 4.876721 2.437722 7.136725 6.711262 5.779408 4.157890 8.409073 8.180816 6.192345 5.408091 2.415962 1.394837 2.789729 0.000000 4.058332 5.079370 5.268049 3.569837 2.727749 6.591371 4.913710 2.437767 7.701098 7.315829 5.212943 4.139886 8.956128 8.676095 5.359412 4.926390 2.415970 2.789613 1.394837 2.415925 0.000000 4.571904 5.301930 5.083807 2.305908 2.306018 6.909241 5.298247 1.419929 7.934740 7.585582 5.926458 4.395562 9.239852 9.017087 6.094522 5.363662 2.789780 2.415916 2.416046 1.394812 1.394922 0.000000 4.828694 3.041029 3.846159 9.790928 10.025552 2.126377 2.907818 9.303244 1.094211 3.265063 3.232004 4.176437 2.171126 3.241336 4.187923 4.537530 5.883995 6.299124 6.692489 7.409731 7.746885 8.066743 0.000000 4.824875 2.871119 2.978857 9.373620 9.982882 2.113280 3.432548 9.084559 1.096476 2.816551 4.321839 4.525710 2.157475 3.085865 5.361322 5.314315 5.779210 5.836268 6.858226 6.954108 7.831510 7.873714 1.772535 0.000000 3.771357 2.945466 3.041327 9.215723 9.856711 2.113278 4.429393 8.900968 2.729843 1.096295 5.179016 5.580512 2.851291 2.163375 6.595691 6.738494 5.104350 5.210371 6.371803 6.541051 7.499129 7.571687 3.784625 2.789025 0.000000 2.954855 3.000396 3.756003 9.307868 9.582820 2.139389 4.345323 8.779493 3.297882 1.092949 4.644102 5.589275 3.335994 2.157258 6.161874 6.631989 4.642985 5.187347 5.711675 6.582144 7.002782 7.374996 4.110287 3.854022 1.778346 0.000000 3.920776 3.040744 4.423105 8.979158 8.656988 2.907957 2.123526 8.203409 3.228954 4.178046 1.094285 3.261901 4.186265 4.538575 2.168672 3.237162 4.828443 5.721796 5.145917 6.732852 6.250799 6.964102 2.622686 4.027239 5.008366 4.435846 0.000000 2.856548 2.899973 4.278411 7.736852 7.200345 3.452702 2.132568 6.835213 4.335491 4.546816 1.094273 2.832768 5.371754 5.327976 2.143119 3.085980 3.482349 4.612890 3.529238 5.546209 4.683683 5.575847 4.038272 5.006722 5.306666 4.455382 1.768085 0.000000 3.346488 2.995452 3.416097 5.244521 5.061776 4.474113 2.137718 4.517712 5.211769 5.632176 2.743252 1.084319 6.631594 6.784386 2.831114 2.121175 2.537001 2.966267 2.592786 3.383497 3.061295 3.425583 5.029732 5.312749 5.907922 5.729625 3.799170 2.832568 0.000000 4.259020 2.981850 2.890199 5.754986 6.100060 4.326582 2.127418 5.371978 4.625581 5.569500 3.292522 1.094052 6.143056 6.612624 3.339934 2.167880 3.718202 3.616116 4.192093 4.009552 4.535806 4.452550 4.416824 4.414153 5.652573 5.982230 4.098235 3.867531 1.770009 0.000000 5.958356 4.626598 5.435035 11.724813 11.962590 3.072150 4.964652 11.220289 2.180344 3.251489 4.998390 6.359027 1.095187 2.162933 6.114164 6.742743 7.408428 7.909672 8.291873 9.171170 9.502752 9.898533 2.329832 2.956229 3.872978 4.039046 4.120424 5.518605 7.084594 6.657957 0.000000 6.132032 4.612467 4.931057 11.458474 12.018011 3.184717 5.316109 11.130535 2.164210 3.027554 5.803237 6.602621 1.095589 2.166716 6.966179 7.260295 7.467474 7.670360 8.560677 8.912127 9.688986 9.846206 2.844690 2.284721 3.118961 4.030986 5.158675 6.351080 7.334569 6.639494 1.771844 0.000000 5.511166 4.775014 5.259679 11.532826 11.995580 3.285353 5.900075 11.124529 3.288848 2.180623 6.216718 7.271914 2.182821 1.094127 7.638837 8.128955 7.116503 7.468449 8.231460 8.832963 9.486838 9.753632 4.178734 3.729896 2.412552 2.680439 5.632350 6.374486 7.722499 7.492605 2.807437 2.343887 0.000000 4.864437 4.333194 5.293517 11.291541 11.435275 2.777129 5.145104 10.708759 3.025033 2.156709 5.071728 6.591980 2.152941 1.097013 6.483300 7.244582 6.574994 7.230603 7.474827 8.600819 8.807110 9.306818 3.589778 3.901460 3.047543 2.372633 4.359294 5.136052 7.007101 7.050465 2.295695 2.978047 1.772002 0.000000 5.544684 4.627507 5.697378 8.932676 8.372429 4.965724 3.073173 8.132271 4.999654 6.359986 2.180892 3.252143 6.115174 6.743575 1.095132 2.163523 5.810997 6.593720 5.727147 7.226386 6.445417 7.159209 4.123250 5.515797 7.054807 6.675549 2.326174 2.936904 3.851021 4.043429 5.947344 6.944292 7.826571 6.621812 0.000000 4.868852 4.612171 5.717368 7.884645 7.019320 5.316556 3.184452 6.930467 5.803772 6.603040 2.164690 3.026237 6.966863 7.260970 1.095660 2.165431 4.841390 5.798399 4.407130 6.307882 5.058697 5.981163 5.161728 6.339053 7.299598 6.659257 2.846021 2.264450 3.094203 4.036218 6.944168 7.879804 8.343571 7.077914 1.771976 0.000000 5.457167 4.776413 5.304660 6.500900 5.958107 5.901289 3.286623 5.770896 6.217392 7.273193 3.290008 2.181973 7.639319 8.129874 2.183244 1.094301 4.829746 5.264249 4.501554 5.388633 4.646366 5.096636 5.631558 6.360016 7.675594 7.514219 4.176178 3.729786 2.356985 2.698035 7.826040 8.343334 9.155210 8.248381 2.807105 2.342843 0.000000 5.643745 4.332381 4.814991 7.550123 7.396317 5.144419 2.776493 6.993165 5.071021 6.591231 3.024716 2.156057 6.482457 7.243777 2.152972 1.097059 5.424173 5.738196 5.512696 6.115671 5.904577 6.194367 4.355983 5.126448 6.961445 7.067530 3.583171 3.900277 3.007849 2.381433 6.620427 7.076137 8.246605 7.460608 2.296779 2.977445 1.771346 0.000000 2.928517 3.150272 2.376584 4.750174 5.662871 4.535000 4.124089 4.566446 5.552705 4.844073 5.221668 4.025713 6.669549 6.337259 6.084931 5.521324 2.173690 1.085024 3.411204 2.130790 3.872852 3.383968 6.068067 5.324609 4.518468 4.781957 5.937883 5.078278 3.627752 3.853305 7.544025 7.086758 6.875038 6.879619 7.025151 6.454780 5.910736 6.096977 0.000000 2.910881 4.318607 5.089706 5.674793 4.767076 5.500673 4.143605 4.580116 6.723090 6.189541 3.950096 3.933564 7.799952 7.392032 4.380460 4.578812 2.165733 3.407908 1.087268 3.876875 2.144331 3.394510 6.726392 7.137116 6.648122 5.734488 4.843370 3.099166 3.017955 4.733814 8.200560 8.682888 8.262998 7.300586 5.430081 3.962487 4.585438 5.647218 4.324072 0.000000 4.891370 5.149815 4.331416 2.460169 3.945939 6.709251 5.562134 2.698602 7.592197 7.207823 6.611241 4.815577 8.859095 8.679301 7.009393 6.084973 3.387166 2.133308 3.876335 1.087144 3.414166 2.175882 7.922496 7.262351 6.884338 7.160515 7.531863 6.481156 4.185736 4.437969 9.687211 9.247618 9.254239 9.205030 8.000591 7.211088 6.067423 6.663549 2.413728 4.963577 0.000000 4.891107 5.963830 6.271795 3.946201 2.460549 7.423673 5.612359 2.698920 8.519005 8.193994 5.695756 4.777681 9.769433 9.500824 5.634062 5.288166 3.387068 3.876219 2.133062 3.414266 1.087093 2.176152 8.474431 8.713266 8.456416 7.843752 6.737588 5.109348 3.704396 5.259550 10.239464 10.552428 10.349089 9.546384 6.685778 5.138878 4.828735 6.300270 4.959573 2.431910 4.335854 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5170010 0.1345641 0.1216242</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="85">-14.21264 -14.02001 -14.01490 -9.97420 -9.96690 -9.93977 -9.93756 -9.93570 -9.93418 -9.93393 -9.93391 -9.93011 -9.92812 -9.90355 -9.90306 -9.90268 -9.90102 -7.70600 -6.45765 -5.72842 -5.72387 -5.71497 -4.67354 -4.67293 -4.67210 -1.14265 -0.97180 -0.94168 -0.88010 -0.87426 -0.83744 -0.78157 -0.74685 -0.72051 -0.71687 -0.71309 -0.68358 -0.68157 -0.63786 -0.60177 -0.58610 -0.56079 -0.54760 -0.54073 -0.53779 -0.51788 -0.49663 -0.49282 -0.48893 -0.47017 -0.46359 -0.46184 -0.45183 -0.42597 -0.42380 -0.41627 -0.41091 -0.40565 -0.40399 -0.39174 -0.37997 -0.37815 -0.36735 -0.36296 -0.35787 -0.35554 -0.34277 -0.33644 -0.32325 -0.32139 -0.31981 -0.31802 -0.31708 -0.29175 -0.29011 -0.28085 -0.26930 -0.26080 -0.25826 -0.25079 -0.24024 -0.23212 -0.22297 -0.20836 -0.20247</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="186">-0.13295 -0.06629 -0.05380 -0.01160 -0.00293 0.04930 0.05962 0.06297 0.07427 0.07822 0.08157 0.08679 0.09071 0.09374 0.09857 0.10501 0.11155 0.11363 0.11795 0.12465 0.12805 0.13372 0.13707 0.14334 0.15035 0.15533 0.15705 0.16762 0.17023 0.17618 0.17751 0.18347 0.18835 0.19850 0.21055 0.21510 0.21942 0.22337 0.22594 0.23596 0.24072 0.24340 0.24967 0.25331 0.25595 0.26284 0.26722 0.26914 0.27221 0.28332 0.28964 0.29194 0.29566 0.29944 0.30549 0.31437 0.31767 0.32492 0.32639 0.33204 0.35073 0.35416 0.35853 0.36995 0.37176 0.37532 0.38111 0.39239 0.39486 0.40496 0.41407 0.41893 0.42548 0.42903 0.43363 0.44528 0.45115 0.45542 0.46254 0.46710 0.47466 0.49149 0.49972 0.50201 0.52587 0.53280 0.54369 0.54970 0.55437 0.57025 0.58721 0.58831 0.60744 0.61491 0.62391 0.62714 0.64134 0.66299 0.66866 0.67793 0.68310 0.69626 0.70281 0.71534 0.73874 0.74803 0.77692 0.80087 0.81433 0.83333 0.84029 0.85517 0.86440 0.87976 0.89768 0.90686 0.90818 0.91117 0.92323 0.94158 0.95375 0.95843 0.96498 0.97477 0.98370 0.99838 1.00696 1.02637 1.03390 1.04199 1.05245 1.05636 1.07159 1.08381 1.11721 1.14876 1.15162 1.16365 1.17998 1.18699 1.19127 1.20207 1.22563 1.23663 1.25311 1.29274 1.32655 1.38154 1.42398 1.43525 1.48306 1.50574 1.53155 1.55940 1.65589 1.78193 4.73415 4.83578 4.90457 5.16833 5.17610 5.27856 6.39259 7.48330 22.27416 22.48388 22.48926 22.52630 22.54962 22.57512 22.58213 22.61480 22.61933 22.62783 22.68097 22.68760 22.69524 22.77085 31.35262 31.51286 31.51593 41.46751 41.57187 41.58389 166.79570 191.74662</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="276">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276</array>
                     <array dataType="xsd:string"
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                             rows="276">0.74103 1.22736 0.97761 1.00753 1.06374 0.88686 1.79043 1.80781 1.79984 0.21147 0.20913 0.21018 0.60767 0.82325 0.72199 0.27138 0.85732 0.65533 0.74219 1.22738 0.95334 1.02664 0.99244 0.39634 1.83233 1.83234 1.83241 0.16461 0.16458 0.16413 0.59732 0.59798 0.59721 0.33824 0.30109 0.33054 1.13252 0.85919 0.94869 1.00399 1.18551 1.14017 1.06474 0.44981 0.42831 0.36485 1.13267 0.85889 0.98538 0.92079 1.30716 1.06651 0.94720 0.41427 0.33341 0.23495 1.13267 0.85889 0.98476 0.92035 1.17610 1.00197 1.14416 0.34334 0.29900 0.34510 1.15919 0.83103 0.80550 0.81640 0.95004 1.02346 1.13145 0.14378 0.26208 0.38168 1.15926 0.83092 0.81027 0.83756 1.05027 0.97388 1.06360 0.29446 0.14639 0.30229 1.15952 0.83050 0.89801 0.58105 1.02351 0.97518 0.97422 0.18060 0.20768 0.14050 1.17428 0.81419 0.73493 0.60081 0.82185 0.94605 0.88537 0.03625 0.17871 0.13828 1.17428 0.81420 0.73418 0.60425 0.87817 0.82183 0.95627 0.05056 0.06495 0.21730 1.17427 0.81417 0.73313 0.59566 0.96000 0.84520 0.85321 0.20125 0.06251 0.11036 1.17425 0.81414 0.73371 0.60762 0.81902 0.88777 0.95795 0.05100 0.05196 0.21917 1.17423 0.81423 0.72675 0.59295 0.88790 0.89905 0.90414 0.12481 0.17302 0.16305 1.17424 0.81420 0.72777 0.59786 0.87111 0.90694 0.91057 0.09585 0.17634 0.17243 1.17423 0.81423 0.72643 0.59057 0.90288 0.89051 0.89753 0.18796 0.13367 0.14352 1.17423 0.81420 0.72691 0.59973 0.92106 0.87162 0.89686 0.21461 0.09131 0.14848 1.17438 0.81389 0.74552 0.61663 0.85242 0.85234 0.89856 0.02835 0.20071 0.12142 1.17437 0.81397 0.75978 0.50701 0.91872 0.83950 0.86858 -0.07489 0.21244 0.03114 1.17435 0.81400 0.75399 0.52538 0.90775 0.82668 0.89832 -0.04941 0.16215 0.21477 1.17435 0.81400 0.75665 0.55720 0.91304 0.81930 0.89846 0.09378 0.16607 0.19001 1.17435 0.81403 0.75573 0.54033 0.92702 0.83319 0.87266 0.13486 0.19211 0.11845 1.17428 0.81397 0.77039 0.30876 0.81055 0.89681 0.91808 -0.04332 0.04958 -0.08123 0.52019 0.24349 0.51962 0.23119 0.51870 0.24414 0.51965 0.23236 0.51994 0.23556 0.51939 0.24328 0.52574 0.23929 0.51639 0.21206 0.51951 0.24370 0.51838 0.25028 0.51751 0.25795 0.51812 0.24716 0.51958 0.23852 0.51917 0.25332 0.51751 0.25783 0.51808 0.24405 0.50863 0.18420 0.51605 0.21720 0.50967 0.19522 0.51020 0.19921</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">7.0909 2.5129 2.5311</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.9374</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-163.2399 -137.8755 -148.3441</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.3308 -6.2869 -0.3038</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-13.4201 11.9444 1.4757 -1.3308 -6.2869 -0.3038</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">259.5470 29.4964 -16.0815 -22.0536 -13.2820 21.2533 -34.1106 20.0281 -9.5377 0.5546</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9968.3974 -1972.6804 -906.9708 -24.8834 -254.6350 66.0442 35.3260 -36.9985 30.4199 -1734.3027 -1648.0854 -489.6903 -25.3262 7.2966 2.0487</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"
                                 id="a1"
                                 x3="0.556724"
                                 y3="-0.767733"
                                 z3="1.465767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="1.665677"
                                 y3="-0.150187"
                                 z3="-0.597361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.991031"
                                 y3="-0.880125"
                                 z3="-1.855342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.800402"
                                 y3="-1.407776"
                                 z3="-0.955521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-6.234939"
                                 y3="-0.694711"
                                 z3="1.169246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.260826"
                                 y3="-0.563653"
                                 z3="-0.124975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.671605"
                                 y3="1.57299"
                                 z3="-0.716607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-5.418153"
                                 y3="-1.023156"
                                 z3="0.219528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.44799"
                                 y3="0.339774"
                                 z3="-0.162311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.636971"
                                 y3="-1.987088"
                                 z3="0.136325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.918225"
                                 y3="2.45522"
                                 z3="0.466571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.774303"
                                 y3="2.23967"
                                 z3="-1.720817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.630586"
                                 y3="-0.653147"
                                 z3="-0.259761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.128093"
                                 y3="-1.885085"
                                 z3="0.535517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.891129"
                                 y3="3.598862"
                                 z3="0.293935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.750708"
                                 y3="3.711404"
                                 z3="-1.245491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.215108"
                                 y3="-0.817737"
                                 z3="1.009272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.674031"
                                 y3="-1.249565"
                                 z3="-0.264576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.14964"
                                 y3="-0.456937"
                                 z3="2.019594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.055427"
                                 y3="-1.308732"
                                 z3="-0.525553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.531005"
                                 y3="-0.531001"
                                 z3="1.768882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.969916"
                                 y3="-0.953066"
                                 z3="0.492656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.517752"
                                 y3="0.939859"
                                 z3="0.767715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.389504"
                                 y3="1.03282"
                                 z3="-1.019665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.503756"
                                 y3="-2.596035"
                                 z3="-0.779248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.009971"
                                 y3="-2.42075"
                                 z3="0.93584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.954307"
                                 y3="2.845211"
                                 z3="0.43856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.778103"
                                 y3="1.892662"
                                 z3="1.409018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.239627"
                                 y3="1.794654"
                                 z3="-1.704418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.180488"
                                 y3="2.117209"
                                 z3="-2.738846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.562322"
                                 y3="-0.226585"
                                 z3="0.149373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.807553"
                                 y3="-0.927488"
                                 z3="-1.315663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.681815"
                                 y3="-2.807669"
                                 z3="0.293842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.219676"
                                 y3="-1.702362"
                                 z3="1.621758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.228714"
                                 y3="4.537258"
                                 z3="0.765142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.076206"
                                 y3="3.311488"
                                 z3="0.745149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.174672"
                                 y3="4.223694"
                                 z3="-1.557162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.609735"
                                 y3="4.263718"
                                 z3="-1.668575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.952172"
                                 y3="-1.518567"
                                 z3="-1.043352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.789005"
                                 y3="-0.119633"
                                 z3="2.996652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.434731"
                                 y3="-1.634217"
                                 z3="-1.497841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.267532"
                                 y3="-0.263386"
                                 z3="2.530943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 20 N 3 O 3 P 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">321.2068609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H16N2OP.C6H4NO2S/c11-12(9-5-1-2-6-9)10-7-3-4-8-10;8-7(9)5-1-3-6(10)4-2-5/h1-8H2;1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,16,9,10,11,12,6,7,3,2;20,21,18,19,22,17,8,4,5,1/E:(1,2,3,4)(5,6,7,8)(9,10);(1,2)(3,4)(8,9)/CRV:11.1;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1/rA:42S1PO1O1O1NNNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2;s2;s4s5;s6;s6;s7;s7;s9;s10s13;s11;s12s15;s1;s17;s17;s18;s19;s8s20s21;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.422321 0.000000 3.351272 1.603270 0.000000 6.832667 7.579720 6.871074 0.000000 6.798525 8.114009 7.835634 2.282963 0.000000 3.143927 1.714235 2.871637 9.138283 9.584453 0.000000 3.388908 1.727308 2.788848 8.048163 8.438741 2.727800 0.000000 6.108806 7.184013 6.738189 1.294136 1.294982 8.697960 7.607956 0.000000 4.361096 2.858425 4.037954 10.426536 10.815182 1.492290 3.088103 9.967154 0.000000 3.569617 2.792579 3.491862 9.517969 10.009584 1.495303 4.155034 9.106666 2.482180 0.000000 3.638613 2.825576 4.168393 8.747702 8.768689 3.356501 1.496350 8.122966 3.357129 4.774647 0.000000 4.387041 2.787134 3.130206 7.557532 8.129731 4.072853 1.502682 7.263435 4.419788 5.432249 2.477839 0.000000 5.360472 4.010916 4.911504 11.476979 11.951338 2.375277 4.564858 11.065319 1.547231 2.431210 4.896033 5.838370 0.000000 4.797005 4.035047 4.882769 11.040064 11.442775 2.380991 5.047118 10.586127 2.428889 1.546998 5.398728 6.407819 1.550045 0.000000 4.533450 3.930611 4.968974 8.450098 8.365512 4.808064 2.394681 7.821485 4.845728 6.226341 1.546818 2.433162 6.391293 6.934256 0.000000 5.239392 4.021085 4.638084 8.319083 8.604887 5.082555 2.387590 7.913103 5.119674 6.535499 2.423273 1.546769 6.620739 7.324902 1.549909 0.000000 1.830376 3.365385 3.616207 5.023293 5.023886 4.624399 4.126420 4.281528 5.897721 5.066763 4.563392 4.556191 6.964271 6.449797 4.945128 5.427846 0.000000 2.864003 3.531717 3.125632 4.186810 4.813065 4.984253 4.400503 3.782072 6.325788 5.376932 5.211939 4.504413 7.328927 6.878439 5.513549 5.608277 1.421187 0.000000 2.779879 4.636723 5.005800 4.804526 4.179628 5.820972 5.119504 3.774125 6.994582 6.274785 5.238327 5.460019 8.109617 7.563563 5.354782 6.037208 1.422771 2.464122 0.000000 4.160009 4.861709 4.280872 2.780210 3.654950 6.372650 5.539463 2.493827 7.690955 6.759175 6.315763 5.355991 8.714773 8.272125 6.350697 6.340879 2.446127 1.407077 2.832627 0.000000 4.105782 5.722729 5.805661 3.652570 2.774459 7.051009 6.137718 2.490791 8.255429 7.494352 6.348829 6.195990 9.384299 8.850690 6.227881 6.739252 2.454099 2.845986 1.405884 2.468900 0.000000 4.633763 5.795918 5.489026 2.377952 2.377993 7.267513 6.298415 1.475433 8.541754 7.685109 6.803477 6.131936 9.634611 9.145724 6.662530 6.860229 2.806096 2.435652 2.427157 1.414050 1.414049 0.000000 4.369541 3.344543 4.757157 10.721252 10.883631 2.153440 3.271792 10.142788 1.109016 3.121129 3.023996 4.679286 2.198130 2.899438 4.521854 5.091669 6.001098 6.648111 6.926208 8.005108 8.243073 8.700537 0.000000 4.910149 2.999512 3.988400 10.478301 10.984283 2.150141 2.787580 10.097166 1.103988 3.320009 3.215485 3.875278 2.227156 3.387960 4.533073 4.524008 6.241219 6.522721 7.363211 7.820103 8.541428 8.724148 1.794385 0.000000 4.131317 3.064929 3.227400 9.381385 10.112064 2.148875 4.554280 9.114382 3.145021 1.107627 5.438856 5.632096 2.927130 2.207380 6.808399 6.897858 5.350591 5.374695 6.661092 6.689125 7.761777 7.757117 3.990467 3.743118 0.000000 3.005280 3.051768 3.773638 9.067857 9.407553 2.153385 4.524573 8.573194 3.300654 1.104724 5.018686 5.811674 3.379571 2.221178 6.413834 6.889542 4.519551 4.975193 5.626071 6.337295 6.859262 7.146281 3.687188 4.201696 1.793342 0.000000 4.456110 3.421419 4.795265 9.832410 9.874573 3.468699 2.144360 9.225526 2.978145 4.889630 1.107404 3.127620 4.459667 5.206769 2.201275 2.905541 5.579150 6.219574 6.281252 7.368966 7.431543 7.897765 2.486578 2.733308 5.602866 5.289681 0.000000 2.927916 2.865559 4.354754 8.597539 8.423826 3.253473 2.152166 7.855125 3.465376 4.486379 1.106487 3.305132 4.909949 5.124140 2.222893 3.377837 4.057755 4.959006 4.617422 6.111833 5.847245 6.479014 2.970653 3.668412 5.283445 4.510756 1.797941 0.000000 4.153321 2.939076 2.948176 6.460544 7.099200 4.506598 2.162802 6.201512 5.144757 5.719958 3.131432 1.107412 6.522130 6.882602 2.920135 2.205745 3.891049 3.660318 4.752481 4.353098 5.320305 5.127588 5.429068 4.741111 5.843544 5.941421 3.987134 3.711378 0.000000 5.137192 3.156334 3.130572 8.021134 8.841303 4.283357 2.151004 7.883903 4.524862 5.580875 3.306539 1.102890 5.798630 6.505643 3.387740 2.226270 5.329275 5.060183 6.352852 5.880367 7.037811 6.811450 4.981913 3.798587 5.608231 6.119100 3.711109 4.196706 1.786284 0.000000 6.171948 4.953845 5.956953 12.468077 12.846368 3.329979 5.282756 12.007133 2.210953 3.414267 5.372182 6.563627 1.103394 2.226374 6.842323 7.157393 7.847121 8.309955 8.913421 9.701942 10.226961 10.562844 2.433763 2.770179 3.978876 4.248774 4.747350 5.382069 7.334062 6.542119 0.000000 5.944164 4.274961 4.846894 11.623468 12.298397 2.834772 4.870043 11.330598 2.187370 2.818235 5.453985 5.960592 1.105218 2.192151 6.873855 6.862647 7.398320 7.561919 8.640734 8.906292 9.842778 9.943318 3.080752 2.437475 2.894697 3.889159 5.044955 5.622597 6.643010 5.718860 1.790886 0.000000 5.639265 4.897532 5.507983 11.634515 12.134247 3.327493 6.024364 11.242745 3.411275 2.208971 6.472438 7.322443 2.225099 1.102804 7.999645 8.317673 7.213822 7.539761 8.356785 8.902676 9.603906 9.830310 3.952665 4.259663 2.437264 2.774999 6.278160 6.210934 7.761308 7.328954 2.730963 2.478184 0.000000 4.758255 4.468181 5.536040 11.321275 11.507751 2.860914 5.365136 10.751325 2.819347 2.189186 5.433188 6.817167 2.193128 1.105303 6.971543 7.582985 6.524121 7.161458 7.484396 8.558226 8.829958 9.288968 2.864161 3.891981 3.083482 2.422676 5.216538 4.981354 7.286739 7.065339 2.479623 3.094263 1.788473 0.000000 5.393086 4.900968 6.022580 9.365500 9.123755 5.562470 3.343444 8.683130 5.370547 6.982993 2.213470 3.415464 6.882384 7.516939 1.102989 2.225572 5.891335 6.555422 6.158645 7.361749 7.024931 7.565954 4.874327 5.045515 7.644921 7.184419 2.438719 2.776741 3.971980 4.258743 7.177796 7.426908 8.602336 7.456167 0.000000 4.190458 4.101181 5.046897 7.611186 7.359313 5.187448 2.865999 6.899407 5.488435 6.498712 2.188276 2.820132 7.021087 7.357516 1.105402 2.192343 4.291545 4.937185 4.486020 5.642417 5.267674 5.780238 5.170067 5.315022 7.073806 6.513018 3.081464 2.427396 2.885804 3.891503 7.546057 7.538865 8.414426 7.345305 1.790454 0.000000 5.881104 4.841377 5.243734 7.982748 8.267457 6.064033 3.337889 7.627592 6.196729 7.481332 3.406348 2.205376 7.692064 8.355585 2.225513 1.102682 5.751966 5.820259 6.213050 6.322239 6.703332 6.738285 6.181219 5.594844 7.787469 7.778537 3.958994 4.247972 2.434366 2.769497 8.252535 7.898102 9.336205 8.621059 2.731467 2.478397 0.000000 6.020667 4.542377 5.184284 9.358655 9.704543 5.330320 2.854836 8.994842 5.071672 6.814684 2.815080 2.190307 6.505964 7.419208 2.193143 1.105431 6.400920 6.568913 7.072488 7.356795 7.825129 7.938404 5.043820 4.311253 7.171780 7.309292 2.874031 3.888681 3.085077 2.436644 6.927906 6.685420 8.392701 7.710517 2.478504 3.094382 1.788329 0.000000 3.022615 2.987391 2.200675 4.850291 5.786360 4.416405 4.068008 4.667472 5.778530 4.761447 5.129330 4.190945 6.685482 6.292597 5.601266 5.503931 2.184849 1.095416 3.455811 2.176197 3.941361 3.433059 6.264495 5.919766 4.591947 4.519924 6.041456 5.010490 3.452848 4.543325 7.717476 6.790980 6.889097 6.725199 6.685801 5.224508 5.817393 6.355241 0.000000 2.875080 4.985248 5.643474 5.776703 4.841122 5.953361 5.350616 4.658271 7.006440 6.411714 5.174431 5.864416 8.120296 7.551175 5.321184 6.254820 2.183206 3.453343 1.094749 3.927303 2.170532 3.423592 6.772434 7.458748 6.957248 5.707211 6.150865 4.392513 5.307083 6.835004 8.824007 8.772479 8.387126 7.315530 5.981044 4.446970 6.496752 7.247727 4.356483 0.000000 5.046333 5.387706 4.503757 2.437578 3.979596 6.918190 6.080392 2.693829 8.235142 7.266635 7.016876 5.724743 9.201919 8.804512 7.022011 6.793912 3.446589 2.183796 3.925531 1.093232 3.449323 2.170822 8.660289 8.280120 7.041595 6.933658 8.039572 6.932701 4.691324 6.075651 10.229165 9.271055 9.364750 9.199745 8.059523 6.385193 6.704224 7.762823 2.526467 5.020244 0.000000 4.966127 6.708359 6.875489 3.976775 2.431244 7.988757 7.013716 2.691433 9.142086 8.437210 7.065129 7.054279 10.291389 9.741119 6.821507 7.432574 3.455442 3.938746 2.187329 3.450233 1.093081 2.172290 9.040907 9.446229 8.763078 7.756328 8.136117 6.515901 6.196598 7.944736 11.088687 10.804848 10.510353 9.638693 7.508193 5.791028 7.321065 8.524840 5.034151 2.525995 4.336338 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4249249 0.1191929 0.1066168</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= 258 258 259 260 260 MxSgAt= 42 MxSgA2= 42.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 16290 NPrTT= 80720 LenC2= 13619 LenP2D= 40869.</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= 276 RedAO= T EigKep= 7.01D-04 NBF= 276</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</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= 259 259 259 260 260 MxSgAt= 42 MxSgA2= 42.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1672.49575871396</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1671.62841769207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.867341021885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1670.40759251991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.220825172159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1672.88249169161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.474899171697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.10870246363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.226210772019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.01333755974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.095364903887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.10707488953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093737329788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.20714867206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100073782532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.20778399603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000635323967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.20854040812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000756412092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.20856243976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022031642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.20856609145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003651690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.20869797206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000131880605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.20870072355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002751490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.20870002712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000696424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.20870184518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001818058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.20870195870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000113519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.20870198567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.20870198716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.20870198720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.20870198722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.20870198723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-1673.20870199</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.668994289516e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.436854662276e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.844187750637e+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=      250474 IEndB=      250474 NGot=   402653184 MDV=   402495803</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402495803 LenY=   402419186</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">2.78978712e+00 9.88635581e-01 9.95799490e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">16 15 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001590399 -0.023901543 0.067359782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011328443 0.010272998 -0.001738397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031406830 -0.042443139 -0.074751561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009752679 -0.027274888 -0.043401620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026531130 0.032915604 0.032231277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032149957 0.001942891 0.026076031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003848079 0.037219673 0.002521577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001676071 -0.000129771 -0.000885858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001673210 0.020174277 -0.014551786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000547975 -0.015093346 0.011885621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019023315 0.008699354 0.012502115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010125473 0.005877355 -0.025745018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015255769 0.003427281 -0.005118427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009903202 -0.005970316 0.011406561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000861143 0.015609949 0.007216188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002925497 0.012323938 -0.013165804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001137027 -0.001537660 -0.005818954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005839113 -0.014199324 -0.007918963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004584843 0.005140197 0.010225554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002844663 -0.010130692 -0.011693191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002145448 0.010130620 0.016183731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022355309 -0.001877982 0.005283618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004174825 0.005618025 -0.000333131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003104233 -0.001322358 -0.009091806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001865942 -0.008412434 -0.006233681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006526051 -0.001720303 0.004430965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006005137 -0.003772601 0.000972144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002547481 -0.008435268 0.008459215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009597275 -0.007996018 0.007981597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000099262 -0.005693003 -0.003529081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003512925 0.003831535 -0.000231228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002990279 -0.000043655 -0.004760560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002398959 -0.005884303 0.000867272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000430392 -0.000191358 0.005083851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003064080 0.003914656 0.001362666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001066732 0.002683528 0.005178748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005877584 0.001300172 -0.001579717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000761001 0.000905324 -0.004740724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007052366 0.000926152 -0.001411511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003312964 0.001520755 0.003504975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006019740 0.000314056 -0.002622468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006726017 0.001281620 -0.001410002</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.074751561</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015116524</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">-1673.27458996570</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.27460161280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011647095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.27460145533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000157471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.27460166379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000208460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.27460169555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.27460170424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.27460170606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.27460170643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.27460170645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.27460170643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000017</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">-1673.27460171</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.666593566874e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.207945637242e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.731578959784e+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=      250474 IEndB=      250474 NGot=   402653184 MDV=   402495803</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402495803 LenY=   402419186</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="276">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276</array>
                     <array dataType="xsd:string" dictRef="x:label" size="276">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="276">-88.093311 -76.487286 -18.785946 -18.785787 -18.748062 -14.196990 -14.036338 -14.031026 -9.964702 -9.960072 -9.951558 -9.950407 -9.945972 -9.944579 -9.931588 -9.928824 -9.928761 -9.919462 -9.918823 -9.918309 -9.917950 -9.917451 -7.693938 -6.458464 -5.716445 -5.712245 -5.704455 -4.674989 -4.674756 -4.673524 -1.093916 -0.938263 -0.907974 -0.860059 -0.858688 -0.810661 -0.746910 -0.735367 -0.713567 -0.698708 -0.685651 -0.682929 -0.676518 -0.614719 -0.593972 -0.570943 -0.556410 -0.551263 -0.543792 -0.527991 -0.515987 -0.485199 -0.484205 -0.465530 -0.458296 -0.454692 -0.445605 -0.432118 -0.417896 -0.411967 -0.406462 -0.398943 -0.397640 -0.395069 -0.394028 -0.391811 -0.378961 -0.369428 -0.357334 -0.356420 -0.350832 -0.339475 -0.330021 -0.326996 -0.325380 -0.324835 -0.323845 -0.309595 -0.306823 -0.305623 -0.273711 -0.256619 -0.251325 -0.245410 -0.244183 -0.233669 -0.224984 -0.217836 -0.211355 -0.203197 -0.126102 -0.089217 -0.056093 -0.035351 0.000532 0.009809 0.018390 0.047966 0.066020 0.069202 0.071638 0.074186 0.082082 0.084243 0.086019 0.096957 0.100726 0.110830 0.114977 0.115338 0.118592 0.125692 0.131877 0.142085 0.143273 0.146253 0.151316 0.157109 0.158958 0.162230 0.171604 0.173437 0.178202 0.185038 0.190432 0.193367 0.196191 0.199948 0.207512 0.210350 0.217575 0.223088 0.229163 0.233578 0.241924 0.253724 0.255258 0.258930 0.265524 0.271997 0.277775 0.280338 0.290180 0.301263 0.319140 0.321625 0.324692 0.331188 0.334454 0.340898 0.342208 0.347981 0.353713 0.362238 0.366571 0.371278 0.372536 0.377514 0.379580 0.386168 0.388608 0.390316 0.402674 0.405362 0.409957 0.420042 0.422231 0.426601 0.433105 0.440896 0.453640 0.458409 0.476657 0.483199 0.487178 0.524776 0.531585 0.544962 0.546774 0.553825 0.569996 0.583399 0.596274 0.601364 0.615822 0.624478 0.629861 0.630892 0.659205 0.666092 0.678693 0.685747 0.695995 0.704445 0.737737 0.744597 0.759523 0.774823 0.786056 0.811953 0.831426 0.839193 0.853533 0.861950 0.866122 0.882295 0.892010 0.900963 0.906261 0.919291 0.925893 0.947229 0.950438 0.967082 0.975619 0.981658 0.991820 1.007489 1.012617 1.027627 1.041363 1.061206 1.071872 1.076057 1.088431 1.097262 1.101854 1.143963 1.154199 1.175539 1.181800 1.197001 1.204412 1.218251 1.233796 1.274470 1.331022 1.345393 1.369579 1.378083 1.410354 1.437598 1.462661 1.552104 1.588087 1.748192 4.713534 4.779656 4.816909 5.157193 5.169242 5.262640 6.309717 7.450265 22.255402 22.451570 22.474332 22.524029 22.546893 22.553242 22.558664 22.595536 22.602530 22.609402 22.639830 22.646678 22.684977 22.758982 31.355994 31.453036 31.483146 41.461811 41.494979 41.565115 166.682797 191.698771</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="276">121.096088 106.132929 29.116937 29.117072 29.119033 22.046946 22.048246 22.048214 15.954797 15.956542 15.959667 15.958994 15.959295 15.959338 15.954514 15.954614 15.954747 15.954258 15.957668 15.957790 15.957586 15.957751 18.393275 15.606404 17.454040 17.461248 17.471959 14.671160 14.668928 14.676591 2.490649 2.816733 2.258659 2.237020 1.731906 1.581432 1.861848 1.624642 1.595970 1.637562 1.461640 1.562858 2.034965 1.979144 2.127044 1.501656 1.547252 1.348175 1.436214 1.625959 1.437231 1.523709 1.876173 1.064521 0.958805 1.697407 1.783589 1.703522 1.666160 2.046854 1.391696 1.040844 1.060562 1.258535 1.288099 1.411146 1.366993 1.237105 1.495262 1.650592 1.364902 1.560358 1.334651 1.315475 1.331909 1.315948 1.422484 1.548248 1.161596 1.416244 1.462597 2.116573 2.070961 1.541880 2.359732 2.139389 2.542151 1.819941 1.723501 1.801478 2.437050 2.786982 1.438320 1.904163 2.069014 2.508480 2.103462 2.047106 1.408705 1.321660 1.392695 2.571350 1.239707 1.372448 1.575834 1.388411 1.397766 1.237110 1.611661 1.231844 1.416951 1.362680 1.161791 1.288584 1.462716 1.585526 1.334436 1.356932 1.343073 1.770512 1.382506 1.412731 1.740768 1.562930 1.464505 1.454382 1.346654 1.389693 1.254024 1.336782 1.856510 1.698124 1.655165 1.779295 1.599639 1.603570 1.458434 1.340755 1.354547 1.393450 1.430668 1.332589 1.415124 1.494789 1.334806 1.706738 1.793415 1.650838 1.901614 1.835434 2.023439 2.110285 2.025882 1.877922 1.931887 1.984490 1.721322 2.096231 1.466935 1.351083 1.829802 2.161652 2.116540 1.785382 1.880692 2.390528 2.432767 2.317904 2.310133 2.163802 2.298209 2.322260 1.944248 2.436094 1.904501 2.430715 2.112688 2.154984 2.523099 2.203506 2.270621 2.358178 3.136006 2.546601 2.727451 2.354588 2.315465 2.567060 2.376276 2.523694 2.390208 2.590413 2.183806 2.523602 2.502322 2.330238 2.538437 2.480118 2.718243 2.692718 2.491855 2.662873 2.677669 2.669738 2.782854 2.916588 2.964183 2.768001 2.720611 2.833009 2.945868 3.047490 2.946436 3.057136 2.965470 3.048576 2.917424 2.927867 3.033920 3.001886 3.040605 2.890896 2.588030 2.590404 2.610511 2.685877 2.648394 2.776106 2.648310 2.828448 2.723355 2.624778 2.839794 3.003776 2.875846 2.706413 2.808305 2.726643 2.713488 3.964958 3.526396 3.493713 3.366720 4.874659 4.764689 5.364197 11.454053 11.503331 11.522962 13.873106 13.835118 13.866558 25.502757 29.757985 57.409328 57.410563 57.411063 57.410215 57.409379 57.407809 57.407812 57.393166 57.393059 57.392897 57.369484 57.370377 57.396990 57.382844 80.066760 80.071974 80.073673 105.851975 105.848493 105.838925 431.513656 495.253373</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.666593566874D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT29424.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-13T14:34:42.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">S P O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">0.130083 0.908900 -0.577794 -0.201215 -0.206343 -0.504622 -0.468902 0.029232 -0.330717 -0.315982 -0.349773 -0.316588 -0.460122 -0.447316 -0.461511 -0.459028 -0.304212 -0.050614 -0.227969 -0.382870 -0.362720 0.382131 0.236315 0.249191 0.237167 0.247996 0.244498 0.237331 0.234967 0.271552 0.236787 0.231332 0.224541 0.234719 0.241908 0.227508 0.224654 0.237877 0.307171 0.266749 0.295105 0.290583</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="85">-14.19699 -14.03634 -14.03103 -9.96470 -9.96007 -9.95156 -9.95041 -9.94597 -9.94458 -9.93159 -9.92882 -9.92876 -9.91946 -9.91882 -9.91831 -9.91795 -9.91745 -7.69394 -6.45846 -5.71644 -5.71224 -5.70446 -4.67499 -4.67476 -4.67352 -1.09392 -0.93826 -0.90797 -0.86006 -0.85869 -0.81066 -0.74691 -0.73537 -0.71357 -0.69871 -0.68565 -0.68293 -0.67652 -0.61472 -0.59397 -0.57094 -0.55641 -0.55126 -0.54379 -0.52799 -0.51599 -0.48520 -0.48420 -0.46553 -0.45830 -0.45469 -0.44561 -0.43212 -0.41790 -0.41197 -0.40646 -0.39894 -0.39764 -0.39507 -0.39403 -0.39181 -0.37896 -0.36943 -0.35733 -0.35642 -0.35083 -0.33948 -0.33002 -0.32700 -0.32538 -0.32483 -0.32384 -0.30959 -0.30682 -0.30562 -0.27371 -0.25662 -0.25132 -0.24541 -0.24418 -0.23367 -0.22498 -0.21784 -0.21135 -0.20320</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="276">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="276">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="276">0.74109 1.22727 0.97887 1.00735 1.07217 0.91258 1.79002 1.80727 1.79661 0.21217 0.21025 0.21232 0.59161 0.80154 0.65596 0.34626 0.93729 0.72055 0.74225 1.22730 0.95454 1.02704 0.99887 0.43791 1.83013 1.82925 1.83025 0.16565 0.16594 0.16539 0.56216 0.55105 0.55934 0.26111 0.24437 0.34109 1.13271 0.85907 0.96338 1.01732 1.15596 1.15294 1.00091 0.47003 0.46639 0.38275 1.13276 0.85884 0.99028 0.93071 1.33267 1.03206 0.92192 0.43587 0.35989 0.22376 1.13276 0.85884 0.98987 0.93079 1.17866 1.04515 1.06326 0.35392 0.36799 0.30131 1.15926 0.83117 0.79880 0.82423 0.91461 0.92664 1.21203 0.20131 0.20092 0.51154 1.15936 0.83104 0.81075 0.82975 1.14190 0.91055 0.97367 0.42371 0.20053 0.24406 1.15967 0.83047 0.89455 0.64624 1.00353 0.95995 0.94445 0.17187 0.28919 0.07929 1.17438 0.81428 0.73760 0.61416 0.76894 0.88398 0.95770 0.00840 0.09912 0.20899 1.17437 0.81427 0.73540 0.62135 0.88880 0.77465 0.95259 0.08453 0.04305 0.20751 1.17437 0.81425 0.73599 0.62044 0.93087 0.84521 0.84073 0.14665 0.07927 0.13182 1.17438 0.81427 0.73715 0.61808 0.88886 0.84967 0.87447 0.15228 0.06630 0.13461 1.17430 0.81424 0.72471 0.63712 0.89059 0.85062 0.91731 0.15604 0.08906 0.19375 1.17430 0.81426 0.72543 0.62983 0.85126 0.89472 0.91336 0.09213 0.16853 0.17970 1.17430 0.81424 0.72494 0.63475 0.89866 0.89228 0.86847 0.16812 0.16989 0.09543 1.17430 0.81426 0.72528 0.63068 0.93477 0.86932 0.85606 0.24860 0.10749 0.07957 1.17450 0.81400 0.74830 0.65603 0.84262 0.78429 0.92035 -0.00991 0.23640 0.04542 1.17438 0.81403 0.75476 0.55642 0.93406 0.76576 0.91498 -0.01517 0.20033 0.05604 1.17439 0.81408 0.75397 0.53433 0.90591 0.78456 0.92098 -0.06595 0.22065 0.15859 1.17439 0.81404 0.75685 0.55735 0.92094 0.75912 0.93084 0.08330 0.21329 0.15813 1.17439 0.81406 0.75715 0.54698 0.94118 0.76188 0.90910 0.11203 0.20843 0.12020 1.17438 0.81404 0.76805 0.35120 0.77786 0.86071 0.93902 -0.07335 0.18382 -0.17229 0.51688 0.26951 0.51418 0.23893 0.51383 0.24444 0.51312 0.23588 0.51656 0.25944 0.51068 0.23924 0.51266 0.24636 0.51484 0.23502 0.51297 0.25522 0.51347 0.25878 0.51311 0.25047 0.51386 0.26156 0.51304 0.25298 0.51290 0.25734 0.51270 0.24833 0.51398 0.26353 0.50201 0.17490 0.51294 0.23161 0.50658 0.20662 0.50680 0.20755</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">S P O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.021165 1.106374 -0.601453 -0.218743 -0.222552 -0.580519 -0.525324 0.020791 -0.267552 -0.296526 -0.319597 -0.310060 -0.447735 -0.443511 -0.441074 -0.440322 -0.212015 -0.155594 -0.201518 -0.368242 -0.345414 0.376557 0.213612 0.246892 0.241737 0.251001 0.223999 0.250079 0.240979 0.250136 0.231808 0.227749 0.236418 0.224581 0.233987 0.229757 0.238969 0.222495 0.323089 0.255455 0.286801 0.285647</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">3.99134594e+00 1.69427616e+00 6.18751594e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">10.1450 4.3064 1.5727</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">11.1328</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-169.0018 -135.3244 -147.3589</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.6612 -0.4056 -3.2321</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-18.4401 15.2373 3.2028 -7.6612 -0.4056 -3.2321</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">394.2113 56.4044 -19.8451 7.8776 44.3545 -6.3399 -27.3094 25.1988 -19.0028 1.0236</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11470.4584 -2351.5238 -1141.2634 -831.9970 347.2848 -382.3082 190.7419 280.1495 182.0824 -1979.2277 -1839.5019 -603.7871 42.4276 105.3677 -127.2054</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1673.2746017</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.248E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.231E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-13.7097627,11.3285665,2.3811962,-5.6959264,-0.3015237,-2.4029817</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H20N3O3P1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">3.9913459 1.6942762 0.6187516</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.55672394"
                        y3="-0.76773303"
                        z3="1.46576716">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000023029 0.000020023 -0.000028628</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000009637 -0.000042628 0.000032948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000006493 0.000003430 -0.000004964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000001786 0.000003697 0.000005845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000005491 -0.000001807 0.000001839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000022814 0.000047789 0.000012117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000015974 -0.000013300 -0.000027217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000027362 -0.000012487 0.000005168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000005778 -0.000024377 -0.000021662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000005004 -0.000007943 0.000012699</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001842 0.000013928 0.000044519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000003513 0.000010017 -0.000004499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000004525 0.000018387 0.000005099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000007871 -0.000013935 -0.000017035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000009241 0.000016449 -0.000002762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000032096 -0.000001635 0.000001793</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000014066 -0.000012639 0.000006075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003298 0.000007747 0.000003153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000008404 0.000001492 0.000003707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000005714 -0.000004096 -0.000000071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005275 0.000000335 0.000000427</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000034174 0.000003295 0.000010435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002210 0.000003731 0.000003130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003006 0.000004197 0.000000981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000009387 -0.000000458 -0.000004452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000003410 -0.000001344 -0.000009060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000005728 -0.000000862 -0.000015753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001509 -0.000002227 -0.000008748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000006896 0.000001660 0.000004021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000004691 -0.000005018 0.000000290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001157 0.000004348 -0.000006867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000613 -0.000001455 -0.000004809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000002086 0.000000764 0.000002455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000479 0.000008228 -0.000001904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000001051 0.000000366 -0.000003379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000001316 -0.000008151 -0.000005731</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000000016 -0.000001542 -0.000003554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000004786 -0.000005230 0.000003922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000002898 -0.000005433 0.000001088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000002785 -0.000000464 0.000001493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000001578 -0.000001129 0.000004977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000001442 -0.000001718 0.000002913</array>
                     </property>
                  </atom>
                  <atom elementType="P"
                        id="a2"
                        x3="1.6656773"
                        y3="-0.15018689"
                        z3="-0.59736108"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.99103084"
                        y3="-0.88012534"
                        z3="-1.85534237"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.80040209"
                        y3="-1.40777616"
                        z3="-0.95552066"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-6.23493886"
                        y3="-0.69471122"
                        z3="1.16924636"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.2608263"
                        y3="-0.56365268"
                        z3="-0.12497511"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.67160509"
                        y3="1.57298959"
                        z3="-0.71660729"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-5.4181533"
                        y3="-1.02315587"
                        z3="0.21952846"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.44798971"
                        y3="0.3397735"
                        z3="-0.16231079"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.63697093"
                        y3="-1.98708774"
                        z3="0.13632482"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.91822477"
                        y3="2.45522039"
                        z3="0.46657078"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.77430264"
                        y3="2.23967002"
                        z3="-1.72081713"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.63058646"
                        y3="-0.65314738"
                        z3="-0.25976128"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.12809291"
                        y3="-1.8850853"
                        z3="0.53551686"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.89112908"
                        y3="3.59886236"
                        z3="0.29393511"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.75070825"
                        y3="3.7114044"
                        z3="-1.2454913"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.21510814"
                        y3="-0.81773654"
                        z3="1.00927183"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.67403078"
                        y3="-1.24956481"
                        z3="-0.26457584"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.14964007"
                        y3="-0.45693736"
                        z3="2.01959422"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.05542738"
                        y3="-1.30873173"
                        z3="-0.5255527"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.53100486"
                        y3="-0.53100087"
                        z3="1.76888192"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.9699161"
                        y3="-0.95306617"
                        z3="0.49265603"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.51775246"
                        y3="0.93985868"
                        z3="0.7677152"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.38950366"
                        y3="1.0328195"
                        z3="-1.01966526"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.50375574"
                        y3="-2.59603481"
                        z3="-0.77924811"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.00997134"
                        y3="-2.42074967"
                        z3="0.93583963"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.95430698"
                        y3="2.84521059"
                        z3="0.43855993"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.77810328"
                        y3="1.8926622"
                        z3="1.40901843"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.23962726"
                        y3="1.7946543"
                        z3="-1.70441775"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.18048797"
                        y3="2.1172085"
                        z3="-2.73884562"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.5623223"
                        y3="-0.22658539"
                        z3="0.14937321"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.8075532"
                        y3="-0.92748825"
                        z3="-1.31566263"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.68181548"
                        y3="-2.80766913"
                        z3="0.29384232"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.21967633"
                        y3="-1.7023621"
                        z3="1.62175752"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.22871396"
                        y3="4.53725773"
                        z3="0.76514235"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.07620589"
                        y3="3.3114881"
                        z3="0.74514853"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.1746716"
                        y3="4.22369377"
                        z3="-1.55716234"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.60973501"
                        y3="4.26371784"
                        z3="-1.6685754"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.95217173"
                        y3="-1.51856704"
                        z3="-1.04335242"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.78900469"
                        y3="-0.11963281"
                        z3="2.99665243"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.43473086"
                        y3="-1.63421683"
                        z3="-1.49784054"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.26753233"
                        y3="-0.26338635"
                        z3="2.53094252"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">321.2068609999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H16N2OP.C6H4NO2S/c11-12(9-5-1-2-6-9)10-7-3-4-8-10;8-7(9)5-1-3-6(10)4-2-5/h1-8H2;1-4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,16,9,10,11,12,6,7,3,2;20,21,18,19,22,17,8,4,5,1/E:(1,2,3,4)(5,6,7,8)(9,10);(1,2)(3,4)(8,9)/CRV:11.1;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1/rA:42S1PO1O1O1NNNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2;s2;s4s5;s6;s6;s7;s7;s9;s10s13;s11;s12s15;s1;s17;s17;s18;s19;s8s20s21;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000178597</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H20N3O3PS)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.55672"
                        y3="-0.76773"
                        z3="1.46577"/>
                  <atom elementType="P"
                        id="a2"
                        x3="1.66568"
                        y3="-0.15019"
                        z3="-0.59736"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.99103"
                        y3="-0.88013"
                        z3="-1.85534"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.8004"
                        y3="-1.40778"
                        z3="-0.95552"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-6.23494"
                        y3="-0.69471"
                        z3="1.16925"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.26083"
                        y3="-0.56365"
                        z3="-0.12498"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.67161"
                        y3="1.57299"
                        z3="-0.71661"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-5.41815"
                        y3="-1.02316"
                        z3="0.21953"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.44799"
                        y3="0.33977"
                        z3="-0.16231"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.63697"
                        y3="-1.98709"
                        z3="0.13633"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.91823"
                        y3="2.45522"
                        z3="0.46657"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.7743"
                        y3="2.23967"
                        z3="-1.72082"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.63059"
                        y3="-0.65315"
                        z3="-0.25976"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.12809"
                        y3="-1.88509"
                        z3="0.53552"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.89113"
                        y3="3.59886"
                        z3="0.29394"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.75071"
                        y3="3.7114"
                        z3="-1.24549"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.21511"
                        y3="-0.81774"
                        z3="1.00927"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.67403"
                        y3="-1.24957"
                        z3="-0.26458"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.14964"
                        y3="-0.45694"
                        z3="2.01959"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.05543"
                        y3="-1.30873"
                        z3="-0.52555"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.53101"
                        y3="-0.5310"
                        z3="1.76888"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.96992"
                        y3="-0.95307"
                        z3="0.49266"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.51775"
                        y3="0.93986"
                        z3="0.76772"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.3895"
                        y3="1.03282"
                        z3="-1.01967"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.50376"
                        y3="-2.59604"
                        z3="-0.77925"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.00997"
                        y3="-2.42075"
                        z3="0.93584"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.95431"
                        y3="2.84521"
                        z3="0.43856"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.7781"
                        y3="1.89266"
                        z3="1.40902"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.23963"
                        y3="1.79465"
                        z3="-1.70442"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.18049"
                        y3="2.11721"
                        z3="-2.73885"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.56232"
                        y3="-0.22659"
                        z3="0.14937"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.80755"
                        y3="-0.92749"
                        z3="-1.31566"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.68182"
                        y3="-2.80767"
                        z3="0.29384"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.21968"
                        y3="-1.70236"
                        z3="1.62176"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.22871"
                        y3="4.53726"
                        z3="0.76514"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.07621"
                        y3="3.31149"
                        z3="0.74515"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.17467"
                        y3="4.22369"
                        z3="-1.55716"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.60974"
                        y3="4.26372"
                        z3="-1.66858"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.95217"
                        y3="-1.51857"
                        z3="-1.04335"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.78901"
                        y3="-0.11963"
                        z3="2.99665"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.43473"
                        y3="-1.63422"
                        z3="-1.49784"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.26753"
                        y3="-0.26339"
                        z3="2.53094"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
               </bondArray>
               <formula concise="C 14 H 20 N 3 O 3 P 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">321.2068609999998</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/C8H16N2OP.C6H4NO2S/c11-12(9-5-1-2-6-9)10-7-3-4-8-10;8-7(9)5-1-3-6(10)4-2-5/h1-8H2;1-4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,16,9,10,11,12,6,7,3,2;20,21,18,19,22,17,8,4,5,1/E:(1,2,3,4)(5,6,7,8)(9,10);(1,2)(3,4)(8,9)/CRV:11.1;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1/rA:42S1PO1O1O1NNNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2;s2;s4s5;s6;s6;s7;s7;s9;s10s13;s11;s12s15;s1;s17;s17;s18;s19;s8s20s21;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11545.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=000178597-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=3GB</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">000178597</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">32 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000441 0.000083 0.095903 0.026610</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">-2.458122e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2136.4985462988</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">276</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">632</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">276</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">90</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">90</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.556724"
                                 y3="-0.767733"
                                 z3="1.465767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="1.665677"
                                 y3="-0.150187"
                                 z3="-0.597361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.991031"
                                 y3="-0.880125"
                                 z3="-1.855342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.800402"
                                 y3="-1.407776"
                                 z3="-0.955521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-6.234939"
                                 y3="-0.694711"
                                 z3="1.169246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.260826"
                                 y3="-0.563653"
                                 z3="-0.124975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.671605"
                                 y3="1.57299"
                                 z3="-0.716607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-5.418153"
                                 y3="-1.023156"
                                 z3="0.219528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.44799"
                                 y3="0.339774"
                                 z3="-0.162311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.636971"
                                 y3="-1.987088"
                                 z3="0.136325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.918225"
                                 y3="2.45522"
                                 z3="0.466571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.774303"
                                 y3="2.23967"
                                 z3="-1.720817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.630586"
                                 y3="-0.653147"
                                 z3="-0.259761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.128093"
                                 y3="-1.885085"
                                 z3="0.535517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.891129"
                                 y3="3.598862"
                                 z3="0.293935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.750708"
                                 y3="3.711404"
                                 z3="-1.245491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.215108"
                                 y3="-0.817737"
                                 z3="1.009272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.674031"
                                 y3="-1.249565"
                                 z3="-0.264576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.14964"
                                 y3="-0.456937"
                                 z3="2.019594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.055427"
                                 y3="-1.308732"
                                 z3="-0.525553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.531005"
                                 y3="-0.531001"
                                 z3="1.768882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.969916"
                                 y3="-0.953066"
                                 z3="0.492656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.517752"
                                 y3="0.939859"
                                 z3="0.767715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.389504"
                                 y3="1.03282"
                                 z3="-1.019665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.503756"
                                 y3="-2.596035"
                                 z3="-0.779248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.009971"
                                 y3="-2.42075"
                                 z3="0.93584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.954307"
                                 y3="2.845211"
                                 z3="0.43856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.778103"
                                 y3="1.892662"
                                 z3="1.409018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.239627"
                                 y3="1.794654"
                                 z3="-1.704418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.180488"
                                 y3="2.117209"
                                 z3="-2.738846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.562322"
                                 y3="-0.226585"
                                 z3="0.149373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.807553"
                                 y3="-0.927488"
                                 z3="-1.315663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.681815"
                                 y3="-2.807669"
                                 z3="0.293842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.219676"
                                 y3="-1.702362"
                                 z3="1.621758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.228714"
                                 y3="4.537258"
                                 z3="0.765142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.076206"
                                 y3="3.311488"
                                 z3="0.745149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.174672"
                                 y3="4.223694"
                                 z3="-1.557162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.609735"
                                 y3="4.263718"
                                 z3="-1.668575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.952172"
                                 y3="-1.518567"
                                 z3="-1.043352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.789005"
                                 y3="-0.119633"
                                 z3="2.996652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.434731"
                                 y3="-1.634217"
                                 z3="-1.497841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.267532"
                                 y3="-0.263386"
                                 z3="2.530943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 20 N 3 O 3 P 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">321.2068609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H16N2OP.C6H4NO2S/c11-12(9-5-1-2-6-9)10-7-3-4-8-10;8-7(9)5-1-3-6(10)4-2-5/h1-8H2;1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,16,9,10,11,12,6,7,3,2;20,21,18,19,22,17,8,4,5,1/E:(1,2,3,4)(5,6,7,8)(9,10);(1,2)(3,4)(8,9)/CRV:11.1;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1/rA:42S1PO1O1O1NNNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2;s2;s4s5;s6;s6;s7;s7;s9;s10s13;s11;s12s15;s1;s17;s17;s18;s19;s8s20s21;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.422321 0.000000 3.351271 1.603269 0.000000 6.832667 7.579719 6.871074 0.000000 6.798525 8.114009 7.835634 2.282963 0.000000 3.143927 1.714235 2.871636 9.138282 9.584453 0.000000 3.388908 1.727308 2.788848 8.048163 8.438741 2.727800 0.000000 6.108806 7.184012 6.738188 1.294136 1.294983 8.697960 7.607956 0.000000 4.361096 2.858425 4.037954 10.426536 10.815183 1.492291 3.088103 9.967154 0.000000 3.569617 2.792580 3.491862 9.517969 10.009584 1.495303 4.155035 9.106666 2.482181 0.000000 3.638613 2.825576 4.168392 8.747702 8.768689 3.356501 1.496349 8.122966 3.357129 4.774647 0.000000 4.387041 2.787134 3.130206 7.557532 8.129731 4.072853 1.502681 7.263435 4.419788 5.432249 2.477839 0.000000 5.360471 4.010916 4.911504 11.476978 11.951338 2.375277 4.564858 11.065318 1.547230 2.431210 4.896032 5.838370 0.000000 4.797005 4.035047 4.882769 11.040064 11.442775 2.380991 5.047119 10.586127 2.428889 1.546998 5.398727 6.407818 1.550044 0.000000 4.533450 3.930611 4.968973 8.450098 8.365512 4.808064 2.394681 7.821485 4.845728 6.226341 1.546818 2.433162 6.391292 6.934256 0.000000 5.239391 4.021085 4.638083 8.319082 8.604886 5.082555 2.387590 7.913102 5.119674 6.535498 2.423273 1.546768 6.620739 7.324901 1.549908 0.000000 1.830376 3.365385 3.616207 5.023294 5.023886 4.624398 4.126420 4.281528 5.897721 5.066763 4.563392 4.556191 6.964270 6.449796 4.945128 5.427846 0.000000 2.864004 3.531717 3.125632 4.186809 4.813065 4.984253 4.400503 3.782072 6.325788 5.376933 5.211939 4.504413 7.328927 6.878439 5.513549 5.608277 1.421188 0.000000 2.779879 4.636722 5.005800 4.804526 4.179629 5.820971 5.119503 3.774125 6.994582 6.274785 5.238326 5.460019 8.109616 7.563563 5.354781 6.037207 1.422771 2.464122 0.000000 4.160008 4.861708 4.280872 2.780210 3.654950 6.372649 5.539463 2.493827 7.690955 6.759175 6.315763 5.355991 8.714772 8.272125 6.350696 6.340878 2.446127 1.407077 2.832627 0.000000 4.105782 5.722729 5.805661 3.652570 2.774459 7.051009 6.137718 2.490791 8.255430 7.494352 6.348830 6.195990 9.384299 8.850690 6.227881 6.739252 2.454099 2.845986 1.405885 2.468901 0.000000 4.633763 5.795918 5.489026 2.377952 2.377993 7.267513 6.298415 1.475433 8.541754 7.685109 6.803477 6.131936 9.634611 9.145724 6.662529 6.860228 2.806096 2.435652 2.427156 1.414050 1.414049 0.000000 4.369541 3.344543 4.757156 10.721252 10.883630 2.153441 3.271791 10.142788 1.109016 3.121129 3.023995 4.679285 2.198130 2.899438 4.521853 5.091668 6.001098 6.648111 6.926208 8.005107 8.243073 8.700536 0.000000 4.910149 2.999513 3.988400 10.478302 10.984283 2.150142 2.787580 10.097167 1.103988 3.320010 3.215484 3.875278 2.227156 3.387960 4.533072 4.524008 6.241220 6.522722 7.363211 7.820103 8.541428 8.724148 1.794385 0.000000 4.131317 3.064929 3.227400 9.381385 10.112064 2.148875 4.554280 9.114382 3.145022 1.107627 5.438856 5.632096 2.927129 2.207380 6.808399 6.897858 5.350591 5.374695 6.661092 6.689125 7.761778 7.757117 3.990467 3.743119 0.000000 3.005280 3.051768 3.773638 9.067857 9.407553 2.153385 4.524573 8.573193 3.300656 1.104724 5.018686 5.811674 3.379572 2.221179 6.413834 6.889542 4.519550 4.975193 5.626071 6.337295 6.859262 7.146281 3.687189 4.201697 1.793342 0.000000 4.456111 3.421419 4.795265 9.832410 9.874573 3.468700 2.144360 9.225526 2.978145 4.889631 1.107404 3.127620 4.459667 5.206769 2.201275 2.905541 5.579151 6.219574 6.281252 7.368966 7.431543 7.897765 2.486578 2.733308 5.602866 5.289682 0.000000 2.927915 2.865559 4.354753 8.597539 8.423825 3.253473 2.152165 7.855125 3.465376 4.486379 1.106486 3.305132 4.909948 5.124140 2.222893 3.377837 4.057755 4.959006 4.617422 6.111833 5.847245 6.479013 2.970653 3.668412 5.283445 4.510756 1.797942 0.000000 4.153321 2.939076 2.948176 6.460544 7.099201 4.506598 2.162802 6.201512 5.144757 5.719958 3.131432 1.107412 6.522129 6.882602 2.920135 2.205744 3.891049 3.660318 4.752481 4.353097 5.320306 5.127588 5.429067 4.741111 5.843544 5.941421 3.987134 3.711378 0.000000 5.137192 3.156335 3.130573 8.021134 8.841303 4.283357 2.151005 7.883903 4.524862 5.580875 3.306540 1.102890 5.798630 6.505643 3.387740 2.226270 5.329275 5.060184 6.352852 5.880367 7.037812 6.811450 4.981913 3.798587 5.608232 6.119101 3.711109 4.196706 1.786284 0.000000 6.171948 4.953845 5.956952 12.468077 12.846368 3.329979 5.282755 12.007132 2.210952 3.414267 5.372181 6.563626 1.103394 2.226374 6.842322 7.157392 7.847121 8.309955 8.913421 9.701941 10.226961 10.562843 2.433764 2.770178 3.978876 4.248775 4.747350 5.382069 7.334062 6.542119 0.000000 5.944163 4.274961 4.846894 11.623468 12.298397 2.834772 4.870044 11.330597 2.187370 2.818235 5.453984 5.960591 1.105219 2.192151 6.873854 6.862647 7.398320 7.561919 8.640734 8.906292 9.842778 9.943318 3.080752 2.437475 2.894697 3.889160 5.044955 5.622597 6.643009 5.718860 1.790886 0.000000 5.639265 4.897532 5.507983 11.634514 12.134247 3.327492 6.024364 11.242744 3.411275 2.208971 6.472437 7.322442 2.225099 1.102804 7.999644 8.317672 7.213821 7.539761 8.356785 8.902675 9.603906 9.830310 3.952665 4.259662 2.437263 2.774999 6.278160 6.210934 7.761308 7.328954 2.730963 2.478184 0.000000 4.758255 4.468181 5.536040 11.321275 11.507751 2.860914 5.365136 10.751324 2.819348 2.189186 5.433187 6.817167 2.193129 1.105303 6.971543 7.582985 6.524120 7.161458 7.484395 8.558225 8.829958 9.288967 2.864161 3.891982 3.083482 2.422676 5.216539 4.981353 7.286738 7.065340 2.479624 3.094264 1.788473 0.000000 5.393086 4.900968 6.022580 9.365500 9.123756 5.562471 3.343444 8.683130 5.370547 6.982994 2.213471 3.415464 6.882384 7.516939 1.102990 2.225572 5.891336 6.555423 6.158645 7.361750 7.024932 7.565954 4.874326 5.045514 7.644922 7.184420 2.438719 2.776741 3.971980 4.258743 7.177795 7.426908 8.602336 7.456167 0.000000 4.190458 4.101181 5.046897 7.611186 7.359313 5.187448 2.865999 6.899407 5.488435 6.498712 2.188277 2.820133 7.021086 7.357516 1.105403 2.192343 4.291545 4.937185 4.486019 5.642417 5.267674 5.780238 5.170066 5.315022 7.073807 6.513018 3.081464 2.427396 2.885805 3.891504 7.546056 7.538865 8.414426 7.345305 1.790455 0.000000 5.881104 4.841378 5.243734 7.982748 8.267457 6.064033 3.337889 7.627592 6.196729 7.481332 3.406349 2.205377 7.692064 8.355585 2.225513 1.102682 5.751966 5.820259 6.213050 6.322239 6.703332 6.738284 6.181219 5.594844 7.787470 7.778538 3.958994 4.247972 2.434366 2.769497 8.252535 7.898102 9.336205 8.621059 2.731467 2.478397 0.000000 6.020667 4.542377 5.184284 9.358655 9.704543 5.330320 2.854836 8.994842 5.071672 6.814685 2.815081 2.190307 6.505964 7.419208 2.193142 1.105431 6.400921 6.568913 7.072487 7.356795 7.825129 7.938404 5.043819 4.311253 7.171780 7.309292 2.874031 3.888680 3.085077 2.436644 6.927905 6.685420 8.392701 7.710517 2.478503 3.094382 1.788330 0.000000 3.022614 2.987391 2.200676 4.850291 5.786359 4.416405 4.068008 4.667471 5.778530 4.761448 5.129330 4.190945 6.685482 6.292598 5.601265 5.503931 2.184849 1.095415 3.455810 2.176196 3.941361 3.433059 6.264494 5.919767 4.591948 4.519924 6.041457 5.010489 3.452848 4.543325 7.717476 6.790980 6.889097 6.725199 6.685801 5.224508 5.817394 6.355241 0.000000 2.875080 4.985247 5.643474 5.776702 4.841121 5.953361 5.350616 4.658271 7.006441 6.411714 5.174431 5.864416 8.120295 7.551175 5.321184 6.254819 2.183205 3.453342 1.094748 3.927303 2.170531 3.423592 6.772434 7.458748 6.957248 5.707211 6.150865 4.392513 5.307083 6.835005 8.824007 8.772479 8.387125 7.315530 5.981045 4.446969 6.496752 7.247727 4.356482 0.000000 5.046333 5.387706 4.503757 2.437578 3.979597 6.918190 6.080392 2.693829 8.235142 7.266635 7.016876 5.724743 9.201919 8.804512 7.022011 6.793912 3.446590 2.183796 3.925531 1.093232 3.449324 2.170822 8.660289 8.280120 7.041596 6.933659 8.039573 6.932701 4.691324 6.075651 10.229165 9.271055 9.364749 9.199745 8.059523 6.385193 6.704224 7.762823 2.526467 5.020244 0.000000 4.966126 6.708358 6.875489 3.976776 2.431245 7.988757 7.013716 2.691434 9.142086 8.437210 7.065128 7.054279 10.291389 9.741119 6.821506 7.432573 3.455442 3.938746 2.187329 3.450234 1.093081 2.172291 9.040906 9.446229 8.763078 7.756328 8.136117 6.515901 6.196598 7.944736 11.088686 10.804848 10.510352 9.638692 7.508193 5.791027 7.321065 8.524840 5.034151 2.525994 4.336339 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H20N3O3PS</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="-0.238599"
                                 y3="-1.048795"
                                 z3="-1.219335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-1.557957"
                                 y3="-0.12603"
                                 z3="0.590482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.904375"
                                 y3="-0.469441"
                                 z3="2.013638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.952484"
                                 y3="-0.355322"
                                 z3="1.586895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.464921"
                                 y3="-0.086812"
                                 z3="-0.62155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.059865"
                                 y3="-0.825124"
                                 z3="0.149865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.75774"
                                 y3="1.566509"
                                 z3="0.309423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="5.619697"
                                 y3="-0.291876"
                                 z3="0.337889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.336637"
                                 y3="-0.087245"
                                 z3="-0.078867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.260488"
                                 y3="-2.305863"
                                 z3="0.205492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.008888"
                                 y3="2.12591"
                                 z3="-1.055516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.014481"
                                 y3="2.544354"
                                 z3="1.175122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.409734"
                                 y3="-1.169551"
                                 z3="0.187589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.720059"
                                 y3="-2.477428"
                                 z3="-0.277645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.12625"
                                 y3="3.395347"
                                 z3="-1.101629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.113729"
                                 y3="3.864654"
                                 z3="0.375466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.489425"
                                 y3="-0.780046"
                                 z3="-0.678981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.895942"
                                 y3="-0.857796"
                                 z3="0.680604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.452424"
                                 y3="-0.5429"
                                 z3="-1.699115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.252419"
                                 y3="-0.688963"
                                 z3="1.014269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.811233"
                                 y3="-0.390768"
                                 z3="-1.3720">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.196685"
                                 y3="-0.460977"
                                 z3="-0.013312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.400995"
                                 y3="0.277224"
                                 z3="-1.124304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.4169"
                                 y3="0.781423"
                                 z3="0.597714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.131194"
                                 y3="-2.674417"
                                 z3="1.241971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.532774"
                                 y3="-2.827464"
                                 z3="-0.44164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.080048"
                                 y3="2.38347"
                                 z3="-1.167858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.739395"
                                 y3="1.3886"
                                 z3="-1.835298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.039761"
                                 y3="2.233472"
                                 z3="1.310353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.479828"
                                 y3="2.603645"
                                 z3="2.173272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.348824"
                                 y3="-0.961453"
                                 z3="-0.353043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.63434"
                                 y3="-1.220859"
                                 z3="1.268528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.187963"
                                 y3="-3.383122"
                                 z3="0.143021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.749605"
                                 y3="-2.55413"
                                 z3="-1.379888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.52662"
                                 y3="4.156836"
                                 z3="-1.791864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.102757"
                                 y3="3.134282"
                                 z3="-1.427548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.274494"
                                 y3="4.542102"
                                 z3="0.604938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.056196"
                                 y3="4.388854"
                                 z3="0.61826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.151176"
                                 y3="-1.031965"
                                 z3="1.464774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.131406"
                                 y3="-0.478427"
                                 z3="-2.743751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.591032"
                                 y3="-0.7408"
                                 z3="2.052445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.569447"
                                 y3="-0.212431"
                                 z3="-2.138899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 20 N 3 O 3 P 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">321.2068609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H16N2OP.C6H4NO2S/c11-12(9-5-1-2-6-9)10-7-3-4-8-10;8-7(9)5-1-3-6(10)4-2-5/h1-8H2;1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,16,9,10,11,12,6,7,3,2;20,21,18,19,22,17,8,4,5,1/E:(1,2,3,4)(5,6,7,8)(9,10);(1,2)(3,4)(8,9)/CRV:11.1;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1/rA:42S1PO1O1O1NNNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2;s2;s4s5;s6;s6;s7;s7;s9;s10s13;s11;s12s15;s1;s17;s17;s18;s19;s8s20s21;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4249250 0.1191929 0.1066168</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= 16290 NPrTT= 80720 LenC2= 13619 LenP2D= 40869.</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= 276 RedAO= T EigKep= 7.01D-04 NBF= 276</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</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= 260 260 260 260 260 MxSgAt= 42 MxSgA2= 42.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1672.56823542411</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1671.56740784272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.000827581389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1665.74663200949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">5.820775833230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1665.74657946582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000052543668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1657.41072871138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">8.335850754438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1631.42212564897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">25.988603062410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1666.39039627083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-34.968270621857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1665.31520625752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.075190013314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1672.41377475092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-7.098568493402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1662.69227833755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">9.721496413369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1672.45300816099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-9.760729823437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1670.95927043750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.493737723481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.12977894102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.170508503519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1672.56812305780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.561655883224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.03589863195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.467775574147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.19911288842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.163214256477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.26212162644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063008738020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.27285050259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010728876143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.27443075566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001580253077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.27451891787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088162208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.27453356364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014645770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.27453810376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004540116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.27454004622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001942463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.27454160745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001561227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.27454446586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002858415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.27454966581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005199943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.27455324085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003575041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.27455346821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000227363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.27455354385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.27455354948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.27455354971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.27455354979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.27455354975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000035</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">-1673.27455355</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">33</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.666593866603e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.207946044428e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.731579077977e+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">IVT=      250930 IEndB=      250930 NGot=   402653184 MDV=   402495347</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402495347 LenY=   402418730</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="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652484 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 730000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 1.20D+03 2.65D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 7.02D+02 5.98D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 2.12D+00 1.52D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 2.04D-03 6.33D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">86 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 4.11D-07 7.15D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 4.18D-11 1.20D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 1.61D-14 1.75D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.82D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 609 with 129 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 253.18 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">379.511 6.135 181.330 4.862 0.642 198.686</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">683.602 17.891 292.632 19.514 7.892 523.900</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">PT6752.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-13T15:03:02.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="90">-88.09331 -76.48727 -18.78595 -18.78579 -18.74803 -14.19699 -14.03632 -14.03103 -9.96471 -9.96006 -9.95157 -9.95040 -9.94597 -9.94457 -9.93160 -9.92883 -9.92877 -9.91947 -9.91883 -9.91831 -9.91795 -9.91745 -7.69394 -6.45846 -5.71644 -5.71224 -5.70445 -4.67498 -4.67475 -4.67351 -1.09392 -0.93826 -0.90797 -0.86005 -0.85868 -0.81067 -0.74691 -0.73537 -0.71357 -0.69871 -0.68565 -0.68293 -0.67652 -0.61472 -0.59397 -0.57095 -0.55641 -0.55126 -0.54379 -0.52800 -0.51598 -0.48520 -0.48421 -0.46553 -0.45830 -0.45469 -0.44561 -0.43212 -0.41789 -0.41197 -0.40646 -0.39894 -0.39764 -0.39507 -0.39403 -0.39181 -0.37896 -0.36943 -0.35734 -0.35642 -0.35083 -0.33948 -0.33002 -0.32700 -0.32538 -0.32483 -0.32385 -0.30959 -0.30683 -0.30562 -0.27371 -0.25662 -0.25131 -0.24541 -0.24418 -0.23366 -0.22499 -0.21784 -0.21136 -0.20320</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="186">-0.12611 -0.08921 -0.05609 -0.03535 0.00051 0.00988 0.01844 0.04800 0.06602 0.06921 0.07164 0.07418 0.08208 0.08425 0.08602 0.09696 0.10073 0.11084 0.11499 0.11533 0.11860 0.12569 0.13188 0.14209 0.14327 0.14625 0.15131 0.15710 0.15895 0.16222 0.17160 0.17342 0.17821 0.18504 0.19044 0.19337 0.19619 0.19995 0.20752 0.21035 0.21758 0.22311 0.22918 0.23358 0.24192 0.25370 0.25531 0.25895 0.26553 0.27200 0.27778 0.28036 0.29019 0.30128 0.31909 0.32169 0.32467 0.33120 0.33446 0.34088 0.34224 0.34799 0.35372 0.36222 0.36654 0.37127 0.37255 0.37749 0.37958 0.38616 0.38859 0.39031 0.40269 0.40537 0.40995 0.42004 0.42225 0.42659 0.43310 0.44092 0.45363 0.45843 0.47667 0.48318 0.48724 0.52481 0.53162 0.54497 0.54678 0.55394 0.57001 0.58342 0.59627 0.60138 0.61581 0.62447 0.62985 0.63089 0.65920 0.66611 0.67871 0.68575 0.69602 0.70448 0.73774 0.74461 0.75953 0.77483 0.78605 0.81194 0.83144 0.83923 0.85355 0.86197 0.86610 0.88231 0.89203 0.90098 0.90628 0.91933 0.92589 0.94723 0.95048 0.96708 0.97562 0.98166 0.99185 1.00750 1.01264 1.02766 1.04133 1.06120 1.07187 1.07606 1.08843 1.09727 1.10186 1.14396 1.15419 1.17555 1.18180 1.19700 1.20442 1.21823 1.23380 1.27451 1.33104 1.34542 1.36958 1.37807 1.41036 1.43760 1.46270 1.55212 1.58816 1.74819 4.71358 4.77967 4.81692 5.15720 5.16925 5.26264 6.30975 7.45027 22.25539 22.45157 22.47433 22.52403 22.54689 22.55324 22.55866 22.59554 22.60253 22.60940 22.63983 22.64668 22.68497 22.75897 31.35599 31.45304 31.48315 41.46181 41.49501 41.56511 166.68282 191.69877</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">S P O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">-0.021665 1.107548 -0.601814 -0.218730 -0.222544 -0.580689 -0.525620 0.020805 -0.267965 -0.296468 -0.319730 -0.309579 -0.447648 -0.443521 -0.440894 -0.440612 -0.211460 -0.155640 -0.201600 -0.368396 -0.345371 0.376494 0.213719 0.246936 0.241681 0.250988 0.224003 0.250075 0.240858 0.250028 0.231818 0.227741 0.236421 0.224600 0.233983 0.229696 0.239001 0.222540 0.323026 0.255497 0.286835 0.285654</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">S P O O O N N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.021665 1.107548 -0.601814 -0.218730 -0.222544 -0.580689 -0.525620 0.020805 0.192690 0.196200 0.154348 0.181307 0.011911 0.017500 0.022785 0.020929 -0.211460 0.167386 0.053897 -0.081561 -0.059717 0.376494</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.09296344e+00 1.01605729e+00 -1.18292662e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.79511457e+02 6.13493655e+00 1.81329686e+02 4.86222329e+00 6.41760568e-01 1.98685736e+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">-13.2399 0.0010 0.0011 0.0018 4.7682 6.8733 12.2892 22.8566 33.2245</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="120">10.9257 22.2934 33.0732 35.5067 48.8113 62.1620 67.7358 74.4914 91.4347 94.6285 124.9646 132.8718 164.8458 172.6404 200.5261 231.1060 238.3503 251.1259 268.3011 278.8081 292.1688 298.3336 312.8916 340.4432 409.7482 417.4977 470.8642 473.4326 505.3555 509.5120 529.1546 562.4229 563.7006 621.0952 663.7842 688.1818 717.7854 723.9298 736.2999 786.9933 843.5508 848.2560 854.5817 863.3828 864.7923 868.2939 911.4649 913.4306 915.2607 923.1608 957.8481 966.9183 978.2568 982.9368 997.2207 1004.0841 1017.5432 1038.8134 1064.1800 1075.2223 1087.4580 1094.2353 1101.7681 1110.1736 1122.3123 1124.4678 1132.8641 1156.4255 1161.0689 1176.1784 1178.1415 1185.6073 1224.3267 1227.8379 1230.6027 1235.5270 1243.3302 1300.1947 1301.4374 1301.8200 1311.5614 1313.5994 1322.8428 1333.4374 1336.7232 1339.1900 1349.1029 1383.6263 1415.0068 1462.4063 1465.5023 1466.6955 1470.1936 1472.1405 1483.7397 1494.8035 1495.5617 1501.7932 1578.1007 1586.3859 2963.8102 2973.9430 2982.4221 2990.0557 3010.9686 3011.8223 3012.4482 3012.5830 3036.0145 3049.0077 3054.2633 3065.8337 3079.9892 3082.0494 3094.4100 3095.3827 3136.2030 3150.7530 3180.6697 3184.0229</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">5.3585 4.9888 3.5505 3.1952 3.7929 3.3804 4.7154 6.2016 5.0488 4.3807 3.9297 4.8245 9.5670 4.6791 5.0855 2.4929 5.6084 1.7215 3.4685 4.5897 4.7694 4.6914 13.4092 7.5547 3.1489 7.4030 7.0105 4.3197 8.7363 7.7252 8.2901 1.8654 1.8441 7.1420 5.2526 8.7859 2.6253 4.7196 2.4368 9.3641 1.3263 1.6835 1.6961 1.8866 1.8669 1.4255 2.2768 2.4730 1.5808 1.4378 2.5688 1.7141 2.8972 1.3532 2.5283 1.6698 3.7828 2.8259 3.9948 1.8261 1.9387 2.9400 5.8099 1.3386 2.1677 2.6730 1.8152 1.3198 1.3984 1.8640 1.6448 1.5485 3.6478 1.2717 1.2866 1.2842 1.2489 1.3323 1.3083 1.3251 1.2394 1.2519 1.3442 1.3327 1.3674 1.3538 6.0173 8.8235 4.1337 2.0510 1.0885 1.0889 1.0889 1.0922 1.0816 1.0848 1.0789 1.0860 7.8882 5.9848 1.0652 1.0601 1.0615 1.0647 1.0659 1.0602 1.0635 1.0667 1.1010 1.1014 1.0971 1.0995 1.1019 1.1015 1.1059 1.1058 1.0937 1.0900 1.0939 1.0957</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0004 0.0015 0.0023 0.0024 0.0053 0.0077 0.0127 0.0203 0.0249 0.0231 0.0362 0.0502 0.1532 0.0822 0.1205 0.0784 0.1877 0.0640 0.1471 0.2102 0.2399 0.2460 0.7735 0.5159 0.3115 0.7603 0.9158 0.5704 1.3145 1.1816 1.3677 0.3477 0.3453 1.6232 1.3636 2.4516 0.7969 1.4573 0.7784 3.4171 0.5560 0.7137 0.7298 0.8286 0.8226 0.6332 1.1144 1.2157 0.7802 0.7220 1.3886 0.9442 1.6336 0.7703 1.4814 0.9919 2.3077 1.7967 2.6654 1.2439 1.3508 2.0741 4.1553 0.9721 1.6087 1.9913 1.3726 1.0399 1.1107 1.5193 1.3451 1.2825 3.2216 1.1296 1.1479 1.1550 1.1375 1.3270 1.3056 1.3232 1.2561 1.2728 1.3859 1.3961 1.4395 1.4305 6.4527 9.9524 4.8764 2.5844 1.3773 1.3801 1.3868 1.3946 1.4030 1.4281 1.4218 1.4431 11.5743 8.8739 5.5130 5.5239 5.5628 5.6086 5.6937 5.6663 5.6861 5.7037 5.9795 6.0325 6.0297 6.0892 6.1590 6.1645 6.2390 6.2422 6.3383 6.3753 6.5201 6.5445</array>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
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            </molecule>
         </module>
      </module>
   </module>
</module>
