<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000195580</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.58804"
                        y3="1.27363"
                        z3="-2.20312"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-3.56157"
                        y3="2.19126"
                        z3="-1.45084"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-5.63281"
                        y3="1.99307"
                        z3="0.71946"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.22082"
                        y3="0.33719"
                        z3="0.24605"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.1907"
                        y3="-4.60328"
                        z3="-0.51945"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-6.44597"
                        y3="2.51375"
                        z3="-0.3592"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-6.09786"
                        y3="0.9054"
                        z3="1.55393"/>
                  <atom elementType="O"
                        id="a8"
                        x3="6.59079"
                        y3="2.69347"
                        z3="1.03912"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.77724"
                        y3="-1.49119"
                        z3="-0.4534"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-5.36829"
                        y3="3.30689"
                        z3="1.79594"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.56631"
                        y3="-0.17895"
                        z3="-1.15528"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.24005"
                        y3="-1.74421"
                        z3="-0.24351"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.14075"
                        y3="-2.61639"
                        z3="-1.21322"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.17554"
                        y3="0.29018"
                        z3="-0.93835"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.75337"
                        y3="-0.87091"
                        z3="0.90549"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.93089"
                        y3="0.7721"
                        z3="-0.06635"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.65905"
                        y3="0.11762"
                        z3="0.11993"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.98038"
                        y3="-3.83225"
                        z3="-0.2919"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.03548"
                        y3="1.4475"
                        z3="-1.29348"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.11691"
                        y3="0.8876"
                        z3="0.72556"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.08311"
                        y3="1.63459"
                        z3="0.10171"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.67817"
                        y3="1.35959"
                        z3="1.16299"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.41555"
                        y3="2.35241"
                        z3="0.26249"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.25541"
                        y3="-5.81349"
                        z3="0.25384"/>
                  <atom elementType="C"
                        id="a25"
                        x3="7.51951"
                        y3="3.53373"
                        z3="0.33229"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.28031"
                        y3="0.57098"
                        z3="-0.70619"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.82412"
                        y3="-0.22217"
                        z3="-2.23797"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.85617"
                        y3="-1.55832"
                        z3="-1.15211"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.38006"
                        y3="-2.82421"
                        z3="0.01428"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.13542"
                        y3="-2.28937"
                        z3="-1.56094"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.71556"
                        y3="-2.91859"
                        z3="-2.11853"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.60736"
                        y3="-1.33806"
                        z3="1.42464"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.96172"
                        y3="-0.61164"
                        z3="1.6300"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.4143"
                        y3="-0.45022"
                        z3="1.01002"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.91833"
                        y3="-3.55468"
                        z3="0.77483"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.10852"
                        y3="-4.44566"
                        z3="-0.57425"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.21813"
                        y3="0.4216"
                        z3="1.70156"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.36664"
                        y3="0.92807"
                        z3="1.91499"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.80095"
                        y3="1.79926"
                        z3="1.66442"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.71364"
                        y3="1.87723"
                        z3="-0.69111"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.83661"
                        y3="3.26816"
                        z3="0.0639"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.25722"
                        y3="-5.58878"
                        z3="1.32428"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.43096"
                        y3="-6.48327"
                        z3="-0.00785"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.21538"
                        y3="-6.24642"
                        z3="-0.05374"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.58064"
                        y3="3.17318"
                        z3="2.78145"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.66581"
                        y3="4.23635"
                        z3="1.51057"/>
                  <atom elementType="H"
                        id="a47"
                        x3="8.31831"
                        y3="3.67906"
                        z3="1.07062"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.90342"
                        y3="3.0228"
                        z3="-0.55562"/>
                  <atom elementType="H"
                        id="a49"
                        x3="7.05606"
                        y3="4.48939"
                        z3="0.07156"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a45" order="S"/>
                  <bond atomRefs2="a10 a46" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
               </bondArray>
               <formula concise="C 15 H 24 N 2 O 5 S 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">384.3658999999998</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/C15H24N2O5S3/c1-20-5-3-17(4-6-22-8-7-21-2)11-13-9-12-10-14(25(16,18)19)24-15(12)23-13/h9-10H,3-8,11,16H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,13,12,18,15,23,22,17,20,11,16,14,21,19,10,9,6,7,5,8,4,1,2,3/E:(18,19)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:49SSSOOO1O1ONNCCCC3CC3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;;;s3;s9;s9;s9;s1s11;s4s12;;s14s16;s5s13;s1s2s16;s16;s2s3s20;s4;s8s22;s5;s8;s11;s11;s12;s12;s13;s13;s15;s15;s17;s18;s18;s20;s22;s22;s23;s23;s24;s24;s24;s10;s10;s25;s25;s25;/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-3097.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=000195580.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000195580</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">32 32 32 16 16 16 16 16 14 14 12 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">0 0 0 0 0 0 0 0 2 2 0 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 2 2 3 3 3 3 4 4 5 5 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 16 17 18 18 20 20 22 22 22 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">14 19 19 21 6 7 10 21 15 22 18 24 23 25 11 12 13 45 46 14 26 27 15 28 29 18 30 31 17 32 33 17 19 20 34 35 36 21 37 23 38 39 40 41 42 43 44 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.7748 1.7184 1.705 1.7298 1.4477 1.4476 1.719 1.7064 1.4536 1.4475 1.453 1.4376 1.4494 1.4381 1.503 1.4993 1.4995 1.017 1.0168 1.4837 1.1287 1.1138 1.5318 1.1134 1.1191 1.5339 1.1129 1.1142 1.3588 1.1032 1.104 1.4424 1.4046 1.4308 1.0838 1.104 1.1028 1.3714 1.0863 1.5298 1.1071 1.1019 1.1063 1.1014 1.0938 1.094 1.0971 1.0974 1.094 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="89">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">14 19 6 6 6 7 7 10 15 18 23 11 11 12 3 3 45 9 9 9 14 14 26 9 9 9 15 15 28 9 9 9 18 18 30 1 1 11 4 4 4 12 12 32 17 17 19 14 14 16 5 5 5 13 13 35 1 1 2 16 16 21 2 2 3 4 4 4 23 23 38 8 8 8 22 22 40 5 5 5 42 42 43 8 8 8 47 47 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 2 3 3 3 3 3 3 4 5 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">19 21 7 10 21 10 21 21 22 24 25 12 13 13 45 46 46 14 26 27 26 27 27 15 28 29 28 29 29 18 30 31 30 31 31 11 17 17 12 32 33 32 33 33 19 20 20 16 34 34 13 35 36 35 36 36 2 16 16 21 37 37 3 20 20 23 38 39 38 39 39 22 40 41 40 41 41 42 43 44 43 44 44 47 48 49 48 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">92.3628 92.6736 121.2839 106.149 108.4175 105.2306 110.0351 104.3314 113.6578 113.5756 113.439 110.4648 111.0352 111.0047 118.3103 118.5468 109.3333 109.8359 107.7896 112.8033 108.9485 111.7994 105.4344 109.6187 113.4202 108.4917 109.3596 109.6012 106.2522 109.5621 108.7399 113.3454 109.0346 109.0862 106.9699 118.314 111.1703 130.5014 103.964 108.4508 109.4591 111.7764 112.6961 110.2251 113.3693 134.111 112.5196 112.5428 124.5743 122.882 103.8555 109.3634 108.8627 112.7639 111.7022 110.0482 138.5251 110.5545 110.9189 112.0996 122.6776 125.2213 122.0823 111.7863 126.1286 103.7571 110.576 108.5752 110.674 113.1181 109.9665 103.1874 110.1484 109.0974 111.0075 113.1 110.0789 110.7042 110.6586 102.754 111.1704 110.7328 110.5343 102.5189 110.6502 110.7368 110.6382 110.6788 111.3044</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="109">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">19 19 14 14 21 21 19 19 6 6 7 7 21 21 6 6 7 7 10 10 22 22 22 15 15 15 24 24 24 18 18 18 25 25 25 23 23 23 12 12 12 13 13 13 11 11 11 13 13 13 11 11 11 12 12 12 9 9 26 26 27 27 9 9 9 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 1 1 11 11 19 19 20 20 17 17 20 20 17 17 19 19 16 16 37 37 4 4 4 38 38 38 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 22 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="109">14 14 19 19 19 19 21 21 10 10 10 10 10 10 21 21 21 21 21 21 15 15 15 22 22 22 18 18 18 24 24 24 23 23 23 25 25 25 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 15 15 15 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="109">11 17 2 16 1 16 3 20 45 46 45 46 45 46 2 20 2 20 2 20 12 32 33 23 38 39 13 35 36 42 43 44 22 40 41 47 48 49 14 26 27 14 26 27 15 28 29 15 28 29 18 30 31 18 30 31 1 17 1 17 1 17 4 32 33 4 32 33 4 32 33 5 35 36 5 35 36 5 35 36 16 34 16 34 14 34 14 34 1 2 1 2 21 37 21 37 2 3 2 3 8 40 41 8 40 41 8 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="109">-178.7719 -0.0008 -179.5716 -0.0729 179.8764 0.3789 -179.8586 -0.4295 127.9568 -8.1911 -1.77 -137.9179 -117.6209 106.2312 13.114 -166.2297 147.8627 -31.481 -99.6938 80.9626 176.1712 -64.7533 55.5383 166.7535 48.058 -72.6682 -179.8417 59.554 -60.7146 -62.014 61.7045 179.7193 174.402 55.8359 -65.0965 179.8054 -62.1914 61.7158 -160.1243 -41.5512 74.4313 76.2736 -165.1534 -49.1709 75.7095 -46.8329 -164.6376 -160.6707 76.787 -41.0178 -162.2604 -43.1795 75.6442 74.4469 -166.4722 -47.6485 -149.8369 31.6701 92.3073 -86.1856 -23.8201 157.687 -91.8159 151.4066 26.6144 33.109 -83.6685 151.5392 149.2134 32.436 -92.3563 -92.7429 25.5411 150.0918 148.3582 -93.3579 31.1928 31.8653 150.1492 -85.3001 0.0733 179.7399 178.6505 -1.6829 -0.132 -179.8052 179.89 0.2169 0.1283 179.7728 -179.8889 -0.2443 179.9022 -0.5377 -0.0759 179.4842 0.3589 179.7601 -179.1878 0.2133 -138.4366 -20.4703 103.8356 -19.8086 98.1577 -137.5365 104.1045 -137.9292 -13.6234</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="109">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">258</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">294</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 22155 NPrTT= 108474 LenC2= 16275 LenP2D= 47158.</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= 322 RedAO= T EigKep= 1.04D-03 NBF= 322</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322</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 26 out of a maximum of 258</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="141">0.00104 0.00156 0.00256 0.00302 0.00340 0.00577 0.00625 0.00664 0.00784 0.00971 0.00995 0.01031 0.01092 0.01187 0.01193 0.01514 0.01617 0.01710 0.01793 0.01816 0.02006 0.02081 0.02130 0.02386 0.02863 0.02930 0.04425 0.04559 0.05197 0.05349 0.05389 0.05399 0.05459 0.05545 0.05668 0.05885 0.05935 0.05995 0.06092 0.06618 0.09299 0.09470 0.09559 0.09864 0.09962 0.09976 0.10491 0.10497 0.10521 0.10843 0.11010 0.11237 0.11805 0.12466 0.12749 0.12958 0.13164 0.13396 0.13465 0.13535 0.13699 0.14194 0.14967 0.15864 0.15985 0.15999 0.16000 0.16003 0.16010 0.16077 0.16149 0.16757 0.19088 0.19469 0.21678 0.22030 0.22090 0.22262 0.22698 0.22970 0.23407 0.23726 0.24100 0.24590 0.24951 0.25009 0.25038 0.25087 0.25658 0.26822 0.27933 0.28412 0.28712 0.29747 0.30360 0.30804 0.31073 0.31761 0.31947 0.32016 0.32194 0.32230 0.32261 0.32470 0.32600 0.32916 0.32955 0.32999 0.33244 0.33265 0.33321 0.33473 0.33525 0.33600 0.33970 0.34013 0.34214 0.34264 0.34355 0.34371 0.34386 0.34416 0.35254 0.35541 0.36837 0.37704 0.38232 0.38260 0.38475 0.39380 0.39780 0.39936 0.40396 0.41220 0.42106 0.44835 0.45069 0.48890 0.51346 0.56414 0.96595</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.30094277D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00162419 0.00000243 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000185 0.00000006 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="248">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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</array>
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                  </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">0.000048 0.000007 0.009604 0.001624</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.918568e-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="50">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 2 2 3 3 3 3 4 4 5 5 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 16 17 18 18 20 20 22 22 22 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">14 19 19 21 6 7 10 21 15 22 18 24 23 25 11 12 13 45 46 14 26 27 15 28 29 18 30 31 17 32 33 17 19 20 34 35 36 21 37 23 38 39 40 41 42 43 44 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.8455 1.782 1.7891 1.812 1.6239 1.6313 1.8394 1.8378 1.4746 1.4672 1.4711 1.4613 1.4648 1.4607 1.4848 1.4891 1.4864 1.0334 1.0337 1.5113 1.106 1.1201 1.5293 1.1172 1.1035 1.5315 1.1057 1.1168 1.3802 1.1131 1.111 1.4481 1.4097 1.4414 1.0913 1.1117 1.1138 1.3814 1.0923 1.5278 1.1108 1.1104 1.1115 1.1119 1.1108 1.1111 1.1014 1.1013 1.1112 1.1112</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="89">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">14 19 6 6 6 7 7 10 15 18 23 11 11 12 3 3 45 9 9 9 14 14 26 9 9 9 15 15 28 9 9 9 18 18 30 1 1 11 4 4 4 12 12 32 17 17 19 14 14 16 5 5 5 13 13 35 1 1 2 16 16 21 2 2 3 4 4 4 23 23 38 8 8 8 22 22 40 5 5 5 42 42 43 8 8 8 47 47 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 2 3 3 3 3 3 3 4 5 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">19 21 7 10 21 10 21 21 22 24 25 12 13 13 45 46 46 14 26 27 26 27 27 15 28 29 28 29 29 18 30 31 30 31 31 11 17 17 12 32 33 32 33 33 19 20 20 16 34 34 13 35 36 35 36 36 2 16 16 21 37 37 3 20 20 23 38 39 38 39 39 22 40 41 40 41 41 42 43 44 43 44 44 47 48 49 48 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">88.8993 86.9984 121.6168 103.6524 111.1862 111.7683 105.7175 101.1044 112.2762 112.1472 112.1944 113.0562 112.3751 113.5161 109.9509 107.6175 113.4537 111.1625 107.0442 112.4079 109.6404 109.6624 106.7701 113.8958 111.9275 106.7662 108.6449 107.8042 107.5225 114.2409 107.4069 112.1732 106.8429 108.622 107.1824 118.4251 111.711 129.8256 109.7751 108.8581 110.0073 109.4725 109.8273 108.8782 112.4064 135.5718 112.0217 113.708 121.1983 125.0934 109.5297 110.1882 109.105 109.7421 109.4102 108.8464 132.3828 113.2745 114.3424 111.6108 125.8715 122.5166 121.4542 115.0264 123.4714 106.8205 110.5741 110.7761 110.1096 110.0863 108.4752 106.163 110.9323 110.867 110.2426 110.1604 108.4747 111.5794 111.3337 106.4753 108.6845 109.4189 109.302 106.3278 111.5382 111.5157 109.3527 109.3566 108.6987</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="108">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">19 19 14 14 21 21 19 19 6 6 7 7 21 21 6 6 7 7 10 10 22 22 22 15 15 15 24 24 24 18 18 18 25 25 25 23 23 23 12 12 12 13 13 13 11 11 11 13 13 13 11 11 11 12 12 12 9 9 26 26 27 27 9 9 9 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 1 1 11 11 19 19 20 20 17 17 20 20 17 17 19 19 16 16 37 37 4 4 4 38 38 38 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">14 14 19 19 19 19 21 21 10 10 10 10 10 10 21 21 21 21 21 21 15 15 15 22 22 22 18 18 18 24 24 24 23 23 23 25 25 25 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 15 15 15 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="108">11 17 2 16 1 16 3 20 45 46 45 46 45 46 2 20 2 20 2 20 12 32 33 23 38 39 13 35 36 42 43 44 22 40 41 47 48 49 14 26 27 14 26 27 15 28 29 15 28 29 18 30 31 18 30 31 1 17 1 17 1 17 4 32 33 4 32 33 4 32 33 5 35 36 5 35 36 5 35 36 16 34 16 34 14 34 14 34 1 2 1 2 21 37 21 37 2 3 2 3 8 40 41 8 40 41 8 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="108">-177.7273 0.2405 179.9726 -0.2561 179.7277 -0.0417 -177.6196 -0.0568 158.2236 34.2004 25.5443 -98.4789 -86.5195 149.4573 46.3406 -131.0119 -179.7793 2.8683 -63.1739 119.4737 179.2059 -60.9831 58.2417 179.5215 59.7113 -60.5823 -178.6049 60.5787 -58.8672 -60.9368 60.6856 179.735 -179.9348 60.2932 -60.2978 179.7625 -61.1037 60.6364 -155.2594 -35.546 81.3803 74.6373 -165.6494 -48.723 75.9247 -47.8063 -165.2095 -154.5513 81.7176 -35.6856 -152.5726 -34.2663 83.2556 77.56 -164.1337 -46.6118 -154.0915 28.3671 87.7523 -89.7891 -29.1738 153.2848 -74.8023 165.7623 46.2704 50.6873 -68.7481 171.76 166.9252 47.4897 -72.0022 -74.9501 46.1365 165.4995 166.4231 -72.4903 46.8727 51.1003 172.1869 -68.4501 -0.1696 179.6544 177.5031 -2.6728 -0.024 -179.8401 179.8492 0.0331 0.2155 -179.97 -179.6888 0.1258 179.9609 -0.4125 -0.1656 179.4611 0.1374 177.645 -179.5038 -1.9962 179.6722 -60.107 59.5748 -60.2188 60.002 179.6837 59.333 179.5538</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.588035"
                                 y3="1.273634"
                                 z3="-2.203122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-3.561571"
                                 y3="2.191261"
                                 z3="-1.450842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-5.632806"
                                 y3="1.993066"
                                 z3="0.719461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.220821"
                                 y3="0.337194"
                                 z3="0.246054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.190704"
                                 y3="-4.603277"
                                 z3="-0.519451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-6.445967"
                                 y3="2.51375"
                                 z3="-0.359195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-6.09786"
                                 y3="0.905396"
                                 z3="1.553929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.59079"
                                 y3="2.693468"
                                 z3="1.039118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.77724"
                                 y3="-1.491191"
                                 z3="-0.453404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-5.368289"
                                 y3="3.306886"
                                 z3="1.795943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.566311"
                                 y3="-0.178953"
                                 z3="-1.155276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.240051"
                                 y3="-1.744209"
                                 z3="-0.243511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.140746"
                                 y3="-2.616386"
                                 z3="-1.213215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.175542"
                                 y3="0.290183"
                                 z3="-0.938349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.753374"
                                 y3="-0.87091"
                                 z3="0.90549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.930885"
                                 y3="0.772101"
                                 z3="-0.06635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.659052"
                                 y3="0.117624"
                                 z3="0.119931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.980379"
                                 y3="-3.832252"
                                 z3="-0.291902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.035479"
                                 y3="1.447499"
                                 z3="-1.293479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.116908"
                                 y3="0.887603"
                                 z3="0.725555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.083114"
                                 y3="1.634586"
                                 z3="0.10171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.678173"
                                 y3="1.359594"
                                 z3="1.162988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.415548"
                                 y3="2.352414"
                                 z3="0.262485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.255406"
                                 y3="-5.813491"
                                 z3="0.253844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="7.519512"
                                 y3="3.533728"
                                 z3="0.332288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.280311"
                                 y3="0.570979"
                                 z3="-0.706194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.824115"
                                 y3="-0.222174"
                                 z3="-2.237966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.85617"
                                 y3="-1.558315"
                                 z3="-1.152113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.380063"
                                 y3="-2.824212"
                                 z3="0.014283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.13542"
                                 y3="-2.289373"
                                 z3="-1.560936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.715557"
                                 y3="-2.918586"
                                 z3="-2.118533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.607363"
                                 y3="-1.33806"
                                 z3="1.424636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.961719"
                                 y3="-0.611643"
                                 z3="1.629999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.414304"
                                 y3="-0.450222"
                                 z3="1.010017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.918333"
                                 y3="-3.554675"
                                 z3="0.774825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.108518"
                                 y3="-4.445662"
                                 z3="-0.574249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.218132"
                                 y3="0.421603"
                                 z3="1.701556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.366639"
                                 y3="0.928065"
                                 z3="1.914993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.800953"
                                 y3="1.799261"
                                 z3="1.664422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.713635"
                                 y3="1.87723"
                                 z3="-0.691107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.836606"
                                 y3="3.268155"
                                 z3="0.063904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.257219"
                                 y3="-5.588776"
                                 z3="1.324277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.430957"
                                 y3="-6.483271"
                                 z3="-0.007852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.215384"
                                 y3="-6.24642"
                                 z3="-0.053744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.580644"
                                 y3="3.17318"
                                 z3="2.781448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.665811"
                                 y3="4.236346"
                                 z3="1.510574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="8.31831"
                                 y3="3.679058"
                                 z3="1.070625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.903424"
                                 y3="3.0228"
                                 z3="-0.555621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.056063"
                                 y3="4.489393"
                                 z3="0.071557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a45" order="S"/>
                           <bond atomRefs2="a10 a46" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 24 N 2 O 5 S 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">384.3658999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24N2O5S3/c1-20-5-3-17(4-6-22-8-7-21-2)11-13-9-12-10-14(25(16,18)19)24-15(12)23-13/h9-10H,3-8,11,16H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,13,12,18,15,23,22,17,20,11,16,14,21,19,10,9,6,7,5,8,4,1,2,3/E:(18,19)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:49SSSOOO1O1ONNCCCC3CC3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;;;s3;s9;s9;s9;s1s11;s4s12;;s14s16;s5s13;s1s2s16;s16;s2s3s20;s4;s8s22;s5;s8;s11;s11;s12;s12;s13;s13;s15;s15;s17;s18;s18;s20;s22;s22;s23;s23;s24;s24;s24;s10;s10;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  </module>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.374902"
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                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
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                           <bond atomRefs2="a8 a25" order="S"/>
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                           <bond atomRefs2="a10 a45" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
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                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
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                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
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                           <bond atomRefs2="a24 a42" order="S"/>
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                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 24 N 2 O 5 S 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">384.3658999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24N2O5S3/c1-20-5-3-17(4-6-22-8-7-21-2)11-13-9-12-10-14(25(16,18)19)24-15(12)23-13/h9-10H,3-8,11,16H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,13,12,18,15,23,22,17,20,11,16,14,21,19,10,9,6,7,5,8,4,1,2,3/E:(18,19)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:49SSSOOO1O1ONNCCCC3CC3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;;;s3;s9;s9;s9;s1s11;s4s12;;s14s16;s5s13;s1s2s16;s16;s2s3s20;s4;s8s22;s5;s8;s11;s11;s12;s12;s13;s13;s15;s15;s17;s18;s18;s20;s22;s22;s23;s23;s24;s24;s24;s10;s10;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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7.163658 1.511338 3.768637 3.096784 0.000000 5.900492 8.422220 9.957417 1.474581 4.136987 11.088444 9.870346 4.833790 2.530087 10.587516 3.182650 1.529345 3.814959 4.278009 0.000000 2.673577 2.695744 4.100213 5.945138 6.623972 5.072599 4.509784 7.894054 4.416034 4.972948 3.842860 5.771387 4.754284 2.368394 6.048450 0.000000 2.682432 4.012340 5.479987 4.684025 5.346769 6.471296 5.673863 7.066996 3.008445 6.346011 2.619366 4.337505 3.521056 1.380217 4.649502 1.448111 0.000000 5.728712 7.670379 8.817847 5.399338 1.471052 9.520008 8.651432 8.883739 2.534644 10.106266 3.797915 3.214648 1.531513 4.195385 4.334045 5.329377 4.160531 0.000000 1.782026 1.789073 4.291272 6.350227 7.406630 4.976870 5.149569 8.176121 4.944524 4.917627 4.009725 6.295424 5.244221 2.540700 6.678459 1.409671 2.374957 6.097299 0.000000 3.985660 2.703587 2.843573 7.112492 7.505519 4.008003 3.070895 8.768868 5.639943 3.918877 5.230119 6.970638 5.890401 3.789588 7.143452 1.441420 2.675064 6.194934 2.364031 0.000000 4.260787 1.812024 1.837793 8.141119 8.716011 2.858605 2.768214 9.572934 6.737499 2.839507 6.128600 8.102133 6.934885 4.623306 8.315195 2.335066 3.766534 7.353613 2.478851 1.381367 0.000000 6.381808 8.675230 10.241658 1.467152 6.556885 11.520716 10.236951 2.392918 4.434145 10.452295 4.346290 3.783502 5.897430 5.140056 2.442769 6.638539 5.508398 6.590175 7.107197 7.649205 8.663368 0.000000 6.332481 8.585481 10.378227 2.405030 7.806506 11.630029 10.557370 1.464830 5.326514 10.351920 4.822235 4.856767 6.794644 5.486103 3.752876 6.937928 6.006921 7.697712 7.152873 7.971759 8.799209 1.527848 0.000000 8.110185 9.953806 10.718200 6.586993 1.461305 11.482074 10.273287 9.935276 4.445897 12.061552 5.897754 4.399723 3.773884 6.471069 5.201353 7.488498 6.304349 2.433145 8.412183 8.167193 9.417012 7.567393 8.916463 0.000000 7.986762 9.789500 11.450762 4.829796 10.206301 12.757517 11.678534 1.460665 7.691833 11.048360 7.046139 7.284338 9.160061 7.474553 6.125853 8.559177 7.899331 10.065366 8.649326 9.414808 10.050938 3.730244 2.428117 11.267836 0.000000 3.348533 6.210079 8.352649 2.154047 5.157074 9.315208 8.678648 5.113335 2.095368 8.858190 1.105963 2.521976 3.385774 2.151957 2.722607 4.322006 3.139573 4.610101 4.474561 5.671076 6.559593 3.370173 3.726905 6.483449 5.956509 0.000000 2.900317 6.061119 8.490179 3.694171 4.907378 9.175262 8.980537 6.799110 2.174232 9.190434 1.120079 2.957925 2.687459 2.162848 3.901717 4.491295 3.452327 4.193631 4.359040 5.918013 6.664043 5.053506 5.366255 6.324671 7.536339 1.786779 0.000000 5.497452 8.473993 10.472526 2.622028 3.745633 11.354901 10.622828 6.201810 2.169828 11.219133 2.688486 1.117219 2.961754 4.164423 2.163231 6.381393 5.003564 3.934582 6.691817 7.677639 8.710581 4.017778 4.865907 5.115857 7.258718 2.634266 2.764018 0.000000 6.201003 8.791399 10.318879 3.386155 2.202637 11.245351 10.215643 6.948290 2.093628 11.259907 3.388452 1.103527 2.529291 4.553655 2.142133 6.385661 4.950001 2.765012 7.023901 7.489982 8.682533 4.568462 5.781213 3.437387 8.193603 3.590857 3.803550 1.791185 0.000000 3.798475 6.016126 7.753959 5.146740 3.374513 8.322125 7.969479 8.520848 2.101318 8.922974 2.506019 3.400584 1.105721 2.634784 4.618553 4.053343 3.039341 2.132952 4.421285 5.185825 6.113744 6.461430 7.203924 4.546434 9.480234 3.581332 2.622997 3.803670 3.602008 0.000000 5.029477 7.657575 9.517190 4.901183 2.619803 10.105898 9.694131 8.528701 2.170224 10.625789 2.955999 2.693406 1.116815 3.840827 4.196563 5.688423 4.498422 2.164523 5.997205 6.882009 7.846608 6.321561 7.164907 3.998438 9.550967 3.806951 2.777155 2.772749 2.631970 1.788715 0.000000 6.975069 9.534937 11.022605 2.115270 4.407030 12.171764 10.873047 4.991046 3.463025 11.648114 4.208243 2.170890 4.576578 5.375634 1.113077 7.147452 5.743804 4.932018 7.791010 8.210953 9.404627 2.698135 4.076415 5.330854 6.331729 3.729174 4.804514 2.552091 2.392260 5.492750 4.798417 0.000000 5.957565 8.124727 9.336897 2.128288 4.110317 10.543287 9.105763 4.988832 2.697334 10.000551 3.462812 2.173870 3.938210 4.219581 1.110960 5.611819 4.251159 4.184225 6.439752 6.548115 7.793213 2.693178 4.087497 4.982838 6.337103 3.114105 4.384745 3.086321 2.559547 4.659151 4.564022 1.809249 0.000000 3.730941 4.945745 5.940726 4.487054 4.723130 7.029639 5.837367 6.974642 2.789577 6.887018 2.922719 3.985013 3.346408 2.157896 4.176821 2.259464 1.091333 3.645943 3.413251 3.107058 4.389818 5.242491 5.988966 5.543969 7.963756 3.370110 3.903210 4.841563 4.440215 3.129898 4.424361 5.212179 3.582539 0.000000 5.677225 7.279727 8.115396 5.347847 2.128041 8.932404 7.806553 8.603376 2.702471 9.403638 3.916109 3.499391 2.175216 4.039357 4.289739 4.786906 3.660499 1.111681 5.760926 5.491560 6.736155 6.377734 7.521365 2.705555 9.809686 4.641654 4.556758 4.416748 3.164644 2.551433 3.087595 4.962136 3.861989 2.939409 0.000000 6.093324 7.818380 8.882431 6.450974 2.115946 9.416900 8.738451 9.945048 3.465223 10.300261 4.549707 4.236570 2.172557 4.774613 5.430695 5.679588 4.705071 1.113846 6.377162 6.445121 7.509560 7.673179 8.733376 2.676203 11.093416 5.475193 4.785776 4.832969 3.769553 2.375095 2.550857 6.017023 5.292092 4.305687 1.810102 0.000000 4.925766 3.748244 3.044528 7.363001 7.434155 4.333779 2.662215 8.986275 5.902129 4.230490 5.736551 7.160591 6.139148 4.413410 7.240531 2.261855 3.118271 6.190247 3.408354 1.092301 2.173353 7.811054 8.280634 7.922016 9.730963 6.155175 6.533910 7.983759 7.567503 5.546834 7.196523 8.252782 6.507628 3.176246 5.344009 6.447865 0.000000 7.402286 9.762094 11.273817 2.128844 6.766252 12.565492 11.197513 2.642096 5.055769 11.512454 5.171430 4.122845 6.451406 6.100893 2.711367 7.657575 6.467823 7.029970 8.168697 8.653129 9.711829 1.110843 2.176085 7.688717 4.015301 4.247322 5.811836 4.284424 4.729779 7.144455 6.777634 2.488947 3.059386 6.107019 6.872375 8.132131 8.753253 0.000000 6.422820 8.368789 9.625866 2.131030 6.586681 10.985209 9.493726 2.634128 4.557822 9.832989 4.563638 4.121623 6.008113 5.091573 2.721134 6.237309 5.178896 6.531360 6.870640 7.089662 8.150823 1.110402 2.175456 7.469424 4.008634 3.693504 5.442167 4.610033 4.821925 6.513780 6.602429 3.095364 2.495413 4.794069 6.135721 7.613506 7.134777 1.802424 0.000000 6.581360 9.093702 11.122762 2.657345 8.018037 12.292654 11.397020 2.131794 5.565901 11.112174 5.003442 4.961466 6.970869 5.858517 4.040302 7.552807 6.583114 7.986075 7.630100 8.691810 9.476572 2.178282 1.111506 9.204464 2.709467 3.912035 5.333052 4.718601 5.894842 7.414389 7.173004 4.240475 4.627522 6.640496 7.958995 8.997454 9.078912 2.520304 3.100252 0.000000 5.443949 7.569008 9.441797 2.651837 7.859184 10.664354 9.722721 2.131293 5.107493 9.355731 4.359943 4.951802 6.552159 4.786517 4.040973 6.098820 5.312262 7.541770 6.210070 7.129014 7.861078 2.177539 1.111913 9.015276 2.708691 3.289684 4.914528 5.006757 5.961408 6.797416 6.996775 4.618846 4.271002 5.448958 7.324108 8.522036 7.524139 3.100482 2.523682 1.804182 0.000000 8.154778 9.736808 10.218759 6.595826 2.136223 11.070891 9.635017 9.733271 4.607857 11.552627 6.045727 4.659433 4.139959 6.448476 5.206301 7.190109 6.062472 2.726530 8.252512 7.720647 9.018565 7.428691 8.817385 1.110847 11.092546 6.573871 6.641251 5.541263 3.799611 4.825989 4.617579 5.385346 4.757188 5.178581 2.524353 3.075454 7.346891 7.579892 7.171245 9.232878 8.894505 0.000000 8.419730 10.118416 10.817687 7.497607 2.133365 11.444706 10.388986 10.916083 5.071936 12.270565 6.448056 5.218854 4.119387 6.906100 6.165217 7.789002 6.721602 2.720948 8.666398 8.404739 9.587121 8.547896 9.848806 1.111076 12.218769 7.160789 6.772628 5.859203 4.306393 4.713182 4.258395 6.359643 5.964288 6.040474 3.101754 2.484553 8.168102 8.722520 8.453181 10.118004 9.879253 1.805343 0.000000 8.927280 10.928167 11.749835 6.817925 2.064319 12.550558 11.287521 10.099123 5.049689 13.047816 6.521050 4.685892 4.516694 7.261285 5.381962 8.431581 7.182476 3.357193 9.337330 9.153845 10.422705 7.733176 9.129374 1.101404 11.462630 6.995126 6.909172 5.296762 3.616125 5.403369 4.572621 5.282061 5.265518 6.406830 3.692152 3.663522 8.905212 7.697362 7.706260 9.353987 9.355268 1.805720 1.804602 0.000000 6.879974 4.191741 2.397549 10.000064 11.430197 3.593393 2.899329 10.358159 9.351528 1.033387 8.693527 10.539038 9.826240 7.270914 10.369656 5.110543 6.377979 10.182502 5.243874 4.029242 3.234926 10.091710 10.000451 12.035733 10.584566 8.818443 9.344936 11.191626 11.185440 9.135935 10.794225 11.395526 9.722900 6.807733 9.409607 10.464566 4.169124 11.125549 9.399711 10.827633 9.040902 11.460269 12.319243 12.986531 0.000000 7.433245 4.310693 2.367030 11.249728 12.334601 2.705163 3.362788 11.811026 10.313505 1.033748 9.595010 11.605021 10.609347 8.110067 11.609381 5.913075 7.312260 10.994109 5.783096 4.836029 3.682995 11.478773 11.351314 12.946395 11.983896 9.843784 10.106843 12.199294 12.239429 9.790532 11.516130 12.673354 11.023892 7.862877 10.301647 11.128569 5.113898 12.540997 10.861722 12.099708 10.343708 12.436735 13.107094 13.950915 1.728258 0.000000 8.956677 10.574586 12.035685 5.697844 10.994400 13.398792 12.182837 2.061741 8.593898 11.550248 8.024810 8.151149 10.074782 8.406469 6.895398 9.344381 8.723076 10.895965 9.502075 10.097804 10.733866 4.454531 3.349985 11.980685 1.101265 6.943295 8.570632 8.185319 9.006144 10.417251 10.503368 7.018873 7.015810 8.722393 10.579201 11.942982 10.340684 4.591956 4.581168 3.696162 3.693156 11.742208 12.962021 12.142555 11.008793 12.467538 0.000000 8.252909 10.289960 12.175342 5.038051 10.458071 13.413013 12.489135 2.135422 7.945225 11.795898 7.253536 7.441259 9.380120 7.827186 6.386117 9.128185 8.416814 10.375831 9.109031 10.089216 10.700979 4.103761 2.723758 11.584663 1.111194 6.153903 7.596262 7.248793 8.361479 9.727792 9.647950 6.516083 6.773414 8.536792 10.233476 11.391976 10.475547 4.269976 4.631509 2.530750 3.109021 11.509577 12.526202 11.729318 11.396814 12.725099 1.805153 0.000000 7.369742 8.963797 10.656212 5.030461 10.332144 11.932559 10.978046 2.135128 7.625192 10.153313 6.818581 7.429760 9.067156 7.053506 6.382608 7.960598 7.458607 10.032527 7.950098 8.773029 9.294546 4.100498 2.719739 11.430893 1.111172 5.771360 7.301026 7.434134 8.404006 9.259508 9.511367 6.765495 6.531608 7.641198 9.742919 11.014725 9.155928 4.634834 4.265024 3.103456 2.525195 11.236347 12.329756 11.726768 9.710938 11.063775 1.805178 1.805863 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1698958 0.0744734 0.0592718</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= 296 297 297 297 297 MxSgAt= 49 MxSgA2= 49.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 22155 NPrTT= 108474 LenC2= 16388 LenP2D= 47186.</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= 322 RedAO= T EigKep= 1.29D-03 NBF= 322</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322</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= 298 299 299 299 299 MxSgAt= 49 MxSgA2= 49.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.02839324181</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2262.58071598194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.447677259869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.44182617156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.861110189617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.69567271043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.253846538868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.79495373888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099281028455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.82027995281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025326213923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.82377561590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003495663089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.82421737624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000441760339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.82432979139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000112415153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.82433237218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002580794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.82435958836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027216177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.82436271097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003122608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.82436069946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002011504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.82436364330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002943838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.82436369519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.82436369802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.82436369840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.82436369852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.82436369846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000064</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">-2263.82436370</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.258257274443e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.071552121474e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.504180372020e+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=      333564 IEndB=      333564 NGot=   939524096 MDV=   939311179</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939311179 LenY=   939207054</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">2.28200632e+00 -1.86561040e-01 6.65596453e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="49">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="49">16 16 16 8 8 8 8 8 7 7 6 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 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014811999 0.016513290 -0.046533852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028305610 0.040673572 -0.053516754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.089899684 0.063655193 0.037105304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001178316 0.000894019 -0.007001975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007183132 0.001092368 -0.006679977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.101630595 0.064131690 -0.141231426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.054653301 -0.140353864 0.104832283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001401747 -0.003345413 0.009690547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006164622 0.001539067 -0.018027352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005020358 0.036013637 0.030090832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016597000 0.002714012 0.012398800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006207913 -0.014079365 0.017833065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014716174 0.007990244 0.010004116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006200187 -0.005000008 -0.000972983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003702821 -0.001449318 -0.012187619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000860132 -0.007888233 0.015847302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015240734 -0.001429242 0.016357235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005293182 0.000245316 -0.012536336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005816018 -0.015630964 0.027746702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010118776 -0.009648185 0.009236975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046568272 -0.023084697 0.000576421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003502741 0.001163682 -0.011796980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005080525 0.001123468 0.014279378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010958735 0.000272617 -0.007396351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004409879 -0.001883815 0.013433526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005376727 -0.010981509 -0.004986209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000534097 -0.001234607 -0.002594839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000185863 0.002044271 0.000294318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004953236 0.008810543 -0.003309926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004494477 0.001763242 0.002988671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000794278 -0.001000690 0.001542563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002851557 -0.003463589 0.004202421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004429746 -0.005216487 0.002301254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004164406 -0.003553680 0.001864123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004218171 0.005506564 0.002056026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006402098 -0.001932875 -0.000471728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003342248 -0.000632336 0.003543222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002872372 0.003155346 0.000008533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001666712 0.004391260 0.005932362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003401512 -0.003378503 -0.001498359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005726028 0.003514639 -0.003851318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000762525 -0.002308493 0.011507572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007032042 -0.008657530 0.001024425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001639127 -0.007909135 0.004374741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002297555 -0.012436295 0.006212696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001060734 0.004370605 -0.013518604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006630804 0.005512211 -0.003670381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005072575 -0.001166454 -0.010068838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000855199 0.010574431 -0.005433604</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.141231426</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.026295690</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">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">-2263.92294150642</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.92297171423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030207812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.92296733697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004377262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.92297429096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006953989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.92309419352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000119902563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.92309690905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002715533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.92309390652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003002536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.92309748819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003581671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.92309780612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000317932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.92309781688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.92309781732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.92309781748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.92309781747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-2263.92309782</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.255808296611e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.062630109693e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.461412083512e+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=      333564 IEndB=      333564 NGot=   939524096 MDV=   939311179</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939311179 LenY=   939207054</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">
                  <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="322">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322</array>
                     <array dataType="xsd:string" dictRef="x:label" size="322">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V 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="322">-88.321281 -88.151430 -88.136292 -18.771726 -18.770061 -18.769741 -18.768058 -18.765495 -14.036854 -13.999357 -9.975776 -9.972324 -9.951028 -9.948071 -9.945475 -9.944645 -9.944564 -9.944266 -9.942810 -9.939598 -9.938527 -9.934211 -9.926976 -9.920690 -9.918074 -7.911398 -7.751716 -7.737266 -5.930731 -5.929805 -5.929049 -5.774355 -5.769372 -5.762048 -5.759692 -5.754643 -5.748109 -0.987512 -0.939693 -0.937456 -0.930546 -0.887632 -0.852220 -0.843610 -0.825560 -0.791405 -0.719750 -0.708881 -0.705001 -0.689891 -0.677409 -0.659054 -0.641693 -0.615528 -0.607348 -0.588793 -0.553896 -0.546218 -0.530941 -0.526732 -0.507614 -0.504123 -0.482641 -0.467304 -0.456615 -0.454081 -0.449347 -0.445197 -0.441344 -0.431799 -0.429071 -0.418251 -0.410946 -0.406556 -0.402815 -0.399461 -0.392420 -0.388860 -0.382718 -0.378489 -0.371465 -0.365988 -0.364022 -0.352908 -0.344433 -0.340601 -0.338804 -0.332452 -0.326067 -0.320720 -0.314807 -0.311797 -0.304811 -0.280204 -0.273819 -0.270251 -0.268697 -0.268045 -0.259263 -0.248177 -0.246328 -0.238714 -0.221199 -0.214422 -0.212192 -0.208155 -0.204322 -0.173922 -0.091766 -0.085954 -0.052499 -0.041860 -0.035685 -0.019891 -0.008574 0.002565 0.023379 0.031770 0.040136 0.044871 0.054852 0.072507 0.080187 0.082532 0.089299 0.091274 0.094082 0.101373 0.107251 0.114518 0.116633 0.118178 0.121985 0.126410 0.135121 0.139655 0.147929 0.148747 0.152060 0.162263 0.164148 0.166126 0.166778 0.170237 0.173270 0.175350 0.178553 0.180582 0.184286 0.194327 0.203810 0.209277 0.210573 0.220711 0.225174 0.231215 0.237913 0.238697 0.239416 0.242485 0.243281 0.256407 0.259598 0.267304 0.276049 0.284877 0.294011 0.305730 0.308928 0.311275 0.314055 0.320883 0.326038 0.329438 0.332012 0.335714 0.337880 0.342262 0.348874 0.356204 0.362682 0.374657 0.378033 0.383024 0.388084 0.393673 0.396540 0.398610 0.403749 0.408541 0.417676 0.423025 0.436503 0.438545 0.447525 0.454618 0.458274 0.466188 0.470311 0.479933 0.493148 0.500222 0.508375 0.519181 0.531231 0.543466 0.550255 0.563176 0.582144 0.583512 0.592105 0.609254 0.615859 0.622899 0.631009 0.645659 0.649000 0.679184 0.699641 0.709799 0.718170 0.725339 0.733348 0.749712 0.762365 0.781797 0.787087 0.796191 0.806394 0.824023 0.832081 0.842461 0.853910 0.868393 0.872945 0.879571 0.884280 0.889954 0.897080 0.906449 0.909747 0.918357 0.920375 0.934553 0.942395 0.949210 0.960696 0.971106 0.980942 0.990343 0.996923 1.000558 1.016799 1.033039 1.043092 1.049963 1.057744 1.060365 1.073721 1.084370 1.085917 1.104257 1.105376 1.122241 1.134332 1.136397 1.149745 1.157992 1.173799 1.212231 1.217805 1.249050 1.271855 1.296676 1.301605 1.336903 1.369562 1.385322 1.409897 1.432369 1.526096 1.557660 1.693458 1.713241 1.779143 5.019761 5.037606 5.061814 5.069713 5.081696 5.088730 5.124110 5.211026 5.235446 7.329689 7.445560 7.598367 22.318581 22.467303 22.480024 22.486064 22.499701 22.516030 22.533203 22.542175 22.587314 22.607648 22.610904 22.650763 22.663982 22.700289 22.753509 31.369117 31.534116 41.417368 41.437369 41.510327 41.512735 41.529948 191.570893 191.712116 191.893339</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="322">121.098492 121.095950 121.095863 29.118775 29.119057 29.118611 29.118201 29.118720 22.047576 22.049604 15.952928 15.952689 15.955433 15.959069 15.954438 15.958846 15.958883 15.958228 15.958861 15.954113 15.959012 15.956610 15.957382 15.953953 15.956867 18.408763 18.393948 18.393019 17.471865 17.476885 17.477641 17.455180 17.461252 17.473574 17.454289 17.460808 17.471916 2.556318 2.436346 2.484342 2.527555 2.845631 1.692195 1.752444 2.085478 1.828815 2.003640 1.573406 1.748706 1.901311 1.896507 1.889878 1.865543 1.724485 1.856052 1.801830 1.582179 1.491487 1.695706 1.659597 1.730490 1.501338 1.418904 1.706349 1.429623 1.866042 1.160184 1.368574 1.501864 1.242577 1.378405 1.394726 1.714866 1.491390 1.583063 1.707094 1.272632 1.364783 1.151289 1.650376 1.207763 1.347092 1.468809 1.398431 1.260399 1.781461 1.614552 1.293312 1.612108 1.284019 1.549987 1.584979 1.423757 1.887315 2.079331 1.684027 2.084553 1.941602 2.163502 2.176879 2.260168 2.127252 1.755854 1.937741 2.122097 1.715009 2.168825 1.712002 3.178643 2.221224 1.809314 2.665382 2.113196 2.128156 2.826906 2.785047 1.872032 2.201024 1.965396 1.646171 1.338924 1.473113 1.452733 1.532531 1.475364 1.576299 1.324720 1.527826 1.409772 1.316520 1.351671 1.465406 1.573138 1.266328 1.615593 1.384399 1.399318 1.343459 1.390829 1.582273 1.397749 1.287988 1.470937 1.273578 1.511480 1.342236 1.433450 1.525915 1.347924 1.297985 1.649759 1.528435 1.361848 1.556923 1.718917 1.628496 1.422711 1.290112 1.367633 1.365861 1.350550 1.514516 1.388109 1.419631 1.380935 1.638345 1.646743 1.808949 1.764455 1.565970 1.771910 1.652722 1.706827 1.895925 1.932417 1.721374 1.770140 1.822253 1.884152 2.067428 1.732035 2.117589 2.141561 1.905825 1.951751 2.158982 2.011215 2.166249 2.423788 2.474781 2.013815 2.289309 2.039741 1.878796 2.224988 2.273088 2.327241 2.153953 2.254036 2.194368 2.451227 2.056298 2.376367 2.414667 2.295588 2.232314 2.240686 2.047896 2.421609 2.468572 2.309161 2.845419 2.549837 2.490131 2.324083 2.476522 2.576376 2.424525 2.554946 2.589948 2.522290 2.418649 2.577239 2.713454 2.653151 2.501078 2.565991 2.592710 2.532380 2.635294 2.740806 2.824349 2.794776 2.733706 2.934338 2.904453 2.805905 2.908160 2.893010 2.994543 2.854205 2.838014 2.958280 2.923853 2.934734 2.987096 3.001234 2.903643 2.967045 2.640008 2.680196 2.591516 2.848220 2.797007 2.815465 2.719322 2.582997 2.861388 2.829608 3.154880 2.912288 3.350312 2.905393 2.692256 2.752792 2.878983 2.656007 2.741562 2.693535 2.746904 2.738595 2.966609 2.881043 2.978572 2.890040 3.267882 4.046995 3.727984 3.091615 2.973845 4.760966 3.891112 5.122793 5.028328 5.037922 13.832409 13.875401 13.851594 13.859206 13.835853 13.870577 13.878206 13.865362 13.868828 29.737095 29.820289 29.915989 57.405507 57.403307 57.397316 57.395925 57.408828 57.397839 57.402115 57.407867 57.379770 57.396002 57.392101 57.389070 57.395642 57.395802 57.386242 80.078285 80.072112 105.857174 105.853669 105.848307 105.847898 105.846151 495.284794 495.398429 495.523155</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.255808296611D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT17161.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Nov  1 15:17:46 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="49">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">S S S O O O O O N N C 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">0.357933 0.501173 1.161809 -0.296824 -0.280122 -0.562566 -0.555042 -0.287123 -0.142527 -0.809965 -0.415248 -0.383890 -0.360753 -0.111241 -0.278730 0.740124 -0.408363 -0.292342 -0.904994 -0.256130 -0.518143 -0.257707 -0.282130 -0.500374 -0.497155 0.288839 0.207398 0.211127 0.261200 0.218383 0.223825 0.201004 0.207785 0.292122 0.213476 0.201613 0.290906 0.222776 0.204369 0.217797 0.199931 0.202884 0.208066 0.232106 0.348967 0.345976 0.231812 0.205034 0.202933</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <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>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="322">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="322">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="322">0.74107 1.22729 0.97879 1.00577 1.09536 0.86536 1.79358 1.80188 1.79930 0.21131 0.20999 0.21015 0.64081 0.74716 0.71827 0.42178 0.66740 0.56719 0.74110 1.22724 0.97931 1.00519 1.10958 0.84503 1.79480 1.80370 1.79528 0.21086 0.20941 0.21076 0.65964 0.77493 0.66637 0.41805 0.67205 0.44864 0.74103 1.22738 0.97776 1.00499 1.14131 0.59498 1.79746 1.79568 1.79749 0.20862 0.21001 0.20799 0.70978 0.67616 0.71639 0.42486 0.47405 0.33601 1.13238 0.85941 0.94058 0.92087 1.28677 0.99204 1.13384 0.43634 0.21669 0.38888 1.13239 0.85941 0.94380 0.91020 1.10648 1.08486 1.21869 0.36672 0.27706 0.39487 1.13289 0.85889 0.98083 1.02015 0.97062 1.22556 1.06042 0.36021 0.49666 0.41660 1.13287 0.85888 0.98117 1.00946 1.23438 1.12815 0.89580 0.50480 0.44869 0.33684 1.13239 0.85941 0.94519 0.90747 1.29232 0.98523 1.13159 0.43662 0.20354 0.38749 1.15940 0.83091 0.82798 0.76295 0.94390 0.89112 1.17253 0.10365 0.06058 0.38102 1.15966 0.83076 0.85901 0.85965 1.02883 0.83355 1.11474 0.31636 0.24734 0.44675 1.17428 0.81410 0.72508 0.69991 0.90483 0.84032 0.91146 0.09679 0.08236 0.16863 1.17429 0.81415 0.73000 0.65378 0.78990 0.95007 0.90751 0.05134 0.17690 0.14488 1.17431 0.81418 0.73229 0.63985 0.90362 0.85236 0.88507 0.15268 0.05756 0.15130 1.17455 0.81389 0.75589 0.58216 0.88494 0.80445 0.83819 0.04253 0.17840 0.03368 1.17445 0.81413 0.74818 0.60133 0.94665 0.72200 0.90793 0.16432 0.02262 0.13541 1.17433 0.81405 0.75738 0.32870 0.89996 0.85459 0.86811 -0.12829 -0.03442 -0.33419 1.17431 0.81401 0.74307 0.56242 0.87142 0.85786 0.90623 0.10770 0.18796 0.17092 1.17445 0.81415 0.74821 0.60373 0.78048 0.86368 0.93074 0.09046 0.08571 0.15639 1.17435 0.81389 0.71775 1.00446 0.83514 0.86848 0.89024 0.19342 0.24636 0.14702 1.17437 0.81402 0.75136 0.55067 0.85922 0.82214 0.93216 0.02223 0.14613 0.17434 1.17444 0.81392 0.74344 0.70874 0.84621 0.91197 0.81857 0.07605 0.20682 0.14238 1.17441 0.81415 0.74838 0.59794 0.91579 0.83672 0.83400 0.16997 0.04454 0.10690 1.17442 0.81416 0.74706 0.60850 0.91514 0.83744 0.83149 0.17912 0.05752 0.11186 1.17437 0.81434 0.74887 0.65786 0.95894 0.81227 0.85727 0.21347 0.11545 0.14021 1.17437 0.81436 0.74905 0.65758 0.94769 0.73623 0.94415 0.19461 0.07231 0.20320 0.50139 0.19451 0.51038 0.29046 0.50998 0.29414 0.50627 0.21956 0.51264 0.26516 0.50930 0.27771 0.51394 0.29740 0.51172 0.28819 0.50682 0.20630 0.51184 0.28741 0.51349 0.29796 0.50279 0.19082 0.51343 0.28354 0.51336 0.28102 0.51333 0.28481 0.51314 0.28713 0.51230 0.28333 0.51209 0.28243 0.51389 0.25400 0.48764 0.19036 0.48539 0.17523 0.51393 0.25154 0.51239 0.28470 0.51233 0.28408</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="49">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">S S S O O O O O N N C 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">0.297534 0.428053 0.958034 -0.307798 -0.294474 -0.522821 -0.531030 -0.281249 -0.134042 -0.696661 -0.417752 -0.392832 -0.363213 -0.108676 -0.237021 0.799785 -0.395919 -0.247995 -0.891107 -0.246644 -0.442536 -0.242809 -0.276716 -0.493044 -0.493541 0.304107 0.199153 0.195881 0.274173 0.222202 0.212998 0.188667 0.200097 0.286881 0.200752 0.188551 0.306394 0.203032 0.205618 0.201861 0.199733 0.204363 0.205483 0.232115 0.321996 0.339387 0.234527 0.202908 0.203595</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.08773580e+00 -1.86462411e-01 6.60565941e-02</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">5.3065 -0.4739 0.1679</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.3303</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-204.9156 -139.5078 -173.6941</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.8348 -2.8502 0.5909</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-32.2098 33.1981 -0.9883 -0.8348 -2.8502 0.5909</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">260.6900 -210.7423 18.6582 -21.2545 -19.8033 -12.3906 4.6777 -78.3528 84.2235 -66.2744</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15982.0478 -6309.6646 -1875.8589 1493.3324 32.8769 1290.6083 -235.8460 229.2156 -327.4069 -2865.2675 -2899.1130 -1427.9304 -11.2058 -110.5416 348.6151</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">-2263.9230978</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.796E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.58E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-23.9471781,24.6819387,-0.7347606,-0.6206832,-2.1190393,0.4393422</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H24N2O5S3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.0877358 -0.1864624 0.0660566</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="-0.37490161"
                        y3="1.24407043"
                        z3="-2.4235547">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000002495 0.000000403 -0.000009865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000007856 0.000004276 -0.000011317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000027094 -0.000040069 0.000027153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000016158 -0.000012333 0.000008919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000001128 -0.000004250 0.000001184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000004086 0.000006224 0.000000697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000008224 0.000019416 -0.000047869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000005708 -0.000005762 -0.000006519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000000375 -0.000000139 0.000002873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001746 0.000048741 -0.000001529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000004457 -0.000010366 -0.000002009</array>
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                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">384.3658999999998</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H24N2O5S3/c1-20-5-3-17(4-6-22-8-7-21-2)11-13-9-12-10-14(25(16,18)19)24-15(12)23-13/h9-10H,3-8,11,16H2,1-2H3">
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000195580</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">141</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H24N2O5S3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        x3="1.19271"
                        y3="-2.87565"
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                        x3="0.42663"
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                        z3="-1.20147"/>
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                        id="a15"
                        x3="4.11598"
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                        z3="-0.06999"/>
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                        id="a17"
                        x3="-0.32639"
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                        x3="0.83846"
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                        z3="-1.26985"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.64791"
                        y3="0.97857"
                        z3="0.83964"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.58729"
                        y3="1.84235"
                        z3="0.31084"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.99935"
                        y3="0.92346"
                        z3="1.00312"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.19931"
                        y3="2.30713"
                        z3="0.38686"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.74672"
                        y3="-5.90508"
                        z3="0.76447"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.08592"
                        y3="4.49176"
                        z3="0.96742"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.57648"
                        y3="0.20865"
                        z3="-1.22775"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.86131"
                        y3="-0.58789"
                        z3="-2.65836"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.00718"
                        y3="-1.97169"
                        z3="-1.60001"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.47705"
                        y3="-3.15962"
                        z3="-0.3687"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.23741"
                        y3="-2.44789"
                        z3="-1.77323"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.69751"
                        y3="-3.33692"
                        z3="-2.29978"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.09307"
                        y3="-1.7559"
                        z3="0.69944"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.47958"
                        y3="-1.27126"
                        z3="1.35912"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.00163"
                        y3="-0.64293"
                        z3="0.77291"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.46417"
                        y3="-3.53502"
                        z3="0.52385"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.03985"
                        y3="-4.6291"
                        z3="-0.85434"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.75789"
                        y3="0.52439"
                        z3="1.82693"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.97932"
                        y3="0.49153"
                        z3="1.29819"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.3607"
                        y3="0.99787"
                        z3="1.90843"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.84498"
                        y3="2.23673"
                        z3="-0.51514"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.21938"
                        y3="2.73788"
                        z3="0.08597"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.40042"
                        y3="-5.53198"
                        z3="1.75182"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.97487"
                        y3="-6.58961"
                        z3="0.35196"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.69155"
                        y3="-6.4565"
                        z3="0.89223"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.42469"
                        y3="4.32702"
                        z3="2.20556"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.89281"
                        y3="4.53242"
                        z3="1.31712"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.55539"
                        y3="5.01799"
                        z3="1.81327"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.77342"
                        y3="4.51068"
                        z3="0.09464"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.14284"
                        y3="5.00941"
                        z3="0.6893"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a46" order="S"/>
                  <bond atomRefs2="a10 a45" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
               </bondArray>
               <formula concise="C 15 H 24 N 2 O 5 S 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">384.3658999999998</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/C15H24N2O5S3/c1-20-5-3-17(4-6-22-8-7-21-2)11-13-9-12-10-14(25(16,18)19)24-15(12)23-13/h9-10H,3-8,11,16H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,13,12,18,15,23,22,17,20,11,16,14,21,19,10,9,6,7,5,8,4,1,2,3/E:(18,19)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:49SSSOOO1O1ONNCCCC3CC3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;;;s3;s9;s9;s9;s1s11;s4s12;;s14s16;s5s13;s1s2s16;s16;s2s3s20;s4;s8s22;s5;s8;s11;s11;s12;s12;s13;s13;s15;s15;s17;s18;s18;s20;s22;s22;s23;s23;s24;s24;s24;s10;s10;s25;s25;s25;/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-4472.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=000195580-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000195580</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">32 32 32 16 16 16 16 16 14 14 12 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">0 0 0 0 0 0 0 0 2 2 0 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000157 0.000039 0.117153 0.024712</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">-5.624590e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2645.1576698164</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">322</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">732</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">322</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">108</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">108</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.374902"
                                 y3="1.24407"
                                 z3="-2.423555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-3.207639"
                                 y3="2.465794"
                                 z3="-1.347656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-5.149366"
                                 y3="2.290037"
                                 z3="1.169315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.356479"
                                 y3="0.091728"
                                 z3="-0.020343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.029477"
                                 y3="-4.806148"
                                 z3="-0.156297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-6.427628"
                                 y3="2.137056"
                                 z3="0.17953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.09149"
                                 y3="1.535174"
                                 z3="2.614325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.833801"
                                 y3="3.126708"
                                 z3="1.421956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.987902"
                                 y3="-1.763367"
                                 z3="-0.833672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-4.949495"
                                 y3="4.110314"
                                 z3="1.342128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.771578"
                                 y3="-0.479291"
                                 z3="-1.547178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.428405"
                                 y3="-2.094267"
                                 z3="-0.652287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.192707"
                                 y3="-2.875653"
                                 z3="-1.416782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.426626"
                                 y3="0.117143"
                                 z3="-1.201474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.115977"
                                 y3="-1.285456"
                                 z3="0.448607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.550008"
                                 y3="0.766719"
                                 z3="-0.069988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.326391"
                                 y3="-0.007518"
                                 z3="-0.051506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.838463"
                                 y3="-3.98448"
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                           <atom elementType="C"
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                                 x3="-2.647912"
                                 y3="0.978571"
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                                 x3="-3.587288"
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                           <atom elementType="C"
                                 id="a23"
                                 x3="5.199309"
                                 y3="2.307127"
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                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.746718"
                                 y3="-5.905079"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.085917"
                                 y3="4.491762"
                                 z3="0.967415">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a26"
                                 x3="2.576476"
                                 y3="0.208648"
                                 z3="-1.227752">
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                                 id="a27"
                                 x3="1.86131"
                                 y3="-0.587885"
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                           <atom elementType="H"
                                 id="a28"
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                                 x3="0.237414"
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                                 z3="-1.773226">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a31"
                                 x3="1.697505"
                                 y3="-3.336918"
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                           <atom elementType="H"
                                 id="a33"
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                           </atom>
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                           </atom>
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                                 id="a40"
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                                 id="a41"
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                                 y3="2.737884"
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                           </atom>
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                                 id="a42"
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                                 y3="-6.589605"
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                                 id="a44"
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                                 y3="-6.456502"
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                                 id="a45"
                                 x3="-4.424692"
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                                 z3="2.205556">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.892806"
                                 y3="4.532421"
                                 z3="1.317115">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.555389"
                                 y3="5.017994"
                                 z3="1.813265">
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                           </atom>
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                                 id="a48"
                                 x3="6.773418"
                                 y3="4.51068"
                                 z3="0.094639">
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                           </atom>
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                                 id="a49"
                                 x3="5.142839"
                                 y3="5.009408"
                                 z3="0.689301">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a46" order="S"/>
                           <bond atomRefs2="a10 a45" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 24 N 2 O 5 S 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">384.3658999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24N2O5S3/c1-20-5-3-17(4-6-22-8-7-21-2)11-13-9-12-10-14(25(16,18)19)24-15(12)23-13/h9-10H,3-8,11,16H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,13,12,18,15,23,22,17,20,11,16,14,21,19,10,9,6,7,5,8,4,1,2,3/E:(18,19)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:49SSSOOO1O1ONNCCCC3CC3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;;;s3;s9;s9;s9;s1s11;s4s12;;s14s16;s5s13;s1s2s16;s16;s2s3s20;s4;s8s22;s5;s8;s11;s11;s12;s12;s13;s13;s15;s15;s17;s18;s18;s20;s22;s22;s23;s23;s24;s24;s24;s10;s10;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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7.509560 7.673179 8.733376 2.676203 11.093416 5.475193 4.785777 4.832970 3.769553 2.375095 2.550857 6.017024 5.292093 4.305687 1.810102 0.000000 4.925766 3.748243 3.044528 7.363001 7.434155 4.333778 2.662215 8.986275 5.902129 4.230489 5.736551 7.160591 6.139148 4.413410 7.240531 2.261855 3.118271 6.190247 3.408353 1.092301 2.173352 7.811054 8.280634 7.922016 9.730963 6.155175 6.533910 7.983759 7.567504 5.546835 7.196524 8.252782 6.507628 3.176246 5.344009 6.447866 0.000000 7.402286 9.762094 11.273817 2.128844 6.766252 12.565492 11.197514 2.642096 5.055770 11.512454 5.171431 4.122846 6.451407 6.100894 2.711367 7.657575 6.467824 7.029970 8.168698 8.653130 9.711829 1.110844 2.176084 7.688718 4.015301 4.247322 5.811836 4.284424 4.729780 7.144456 6.777635 2.488947 3.059386 6.107020 6.872376 8.132131 8.753254 0.000000 6.422820 8.368788 9.625866 2.131029 6.586680 10.985209 9.493726 2.634128 4.557821 9.832989 4.563638 4.121623 6.008112 5.091573 2.721133 6.237309 5.178896 6.531359 6.870640 7.089662 8.150823 1.110401 2.175455 7.469423 4.008635 3.693503 5.442167 4.610032 4.821925 6.513781 6.602429 3.095363 2.495413 4.794069 6.135721 7.613506 7.134778 1.802424 0.000000 6.581360 9.093701 11.122761 2.657344 8.018037 12.292654 11.397020 2.131794 5.565900 11.112174 5.003442 4.961466 6.970868 5.858517 4.040302 7.552807 6.583113 7.986074 7.630099 8.691810 9.476572 2.178282 1.111507 9.204464 2.709467 3.912035 5.333051 4.718600 5.894842 7.414389 7.173004 4.240474 4.627521 6.640496 7.958995 8.997454 9.078912 2.520304 3.100252 0.000000 5.443950 7.569007 9.441797 2.651837 7.859184 10.664354 9.722721 2.131293 5.107493 9.355730 4.359943 4.951802 6.552159 4.786518 4.040973 6.098820 5.312262 7.541770 6.210070 7.129014 7.861078 2.177539 1.111914 9.015276 2.708691 3.289684 4.914528 5.006757 5.961408 6.797416 6.996776 4.618846 4.271002 5.448958 7.324108 8.522036 7.524139 3.100482 2.523682 1.804183 0.000000 8.154778 9.736807 10.218759 6.595827 2.136223 11.070891 9.635017 9.733270 4.607858 11.552627 6.045728 4.659433 4.139959 6.448475 5.206301 7.190109 6.062473 2.726530 8.252512 7.720648 9.018565 7.428692 8.817385 1.110847 11.092546 6.573871 6.641252 5.541264 3.799611 4.825989 4.617579 5.385346 4.757188 5.178581 2.524353 3.075454 7.346892 7.579893 7.171245 9.232878 8.894505 0.000000 8.419729 10.118414 10.817686 7.497608 2.133365 11.444705 10.388985 10.916083 5.071937 12.270565 6.448055 5.218853 4.119387 6.906099 6.165218 7.789001 6.721602 2.720948 8.666398 8.404739 9.587121 8.547896 9.848805 1.111077 12.218769 7.160788 6.772628 5.859203 4.306393 4.713182 4.258395 6.359644 5.964288 6.040473 3.101754 2.484551 8.168102 8.722520 8.453181 10.118004 9.879253 1.805343 0.000000 8.927281 10.928167 11.749835 6.817925 2.064319 12.550558 11.287522 10.099123 5.049690 13.047817 6.521051 4.685892 4.516695 7.261286 5.381963 8.431581 7.182477 3.357194 9.337331 9.153846 10.422705 7.733176 9.129374 1.101404 11.462630 6.995126 6.909173 5.296762 3.616125 5.403370 4.572621 5.282062 5.265519 6.406831 3.692153 3.663522 8.905213 7.697363 7.706260 9.353987 9.355269 1.805720 1.804603 0.000000 6.879974 4.191741 2.397549 10.000064 11.430196 3.593393 2.899329 10.358159 9.351528 1.033386 8.693526 10.539038 9.826240 7.270914 10.369656 5.110543 6.377979 10.182502 5.243874 4.029241 3.234925 10.091710 10.000451 12.035733 10.584566 8.818443 9.344936 11.191626 11.185440 9.135935 10.794225 11.395526 9.722900 6.807734 9.409607 10.464567 4.169123 11.125549 9.399711 10.827633 9.040902 11.460269 12.319242 12.986531 0.000000 7.433245 4.310693 2.367031 11.249728 12.334601 2.705163 3.362789 11.811026 10.313505 1.033748 9.595010 11.605021 10.609347 8.110067 11.609381 5.913075 7.312260 10.994109 5.783096 4.836029 3.682996 11.478773 11.351314 12.946395 11.983895 9.843785 10.106843 12.199294 12.239430 9.790532 11.516130 12.673354 11.023892 7.862877 10.301648 11.128570 5.113898 12.540998 10.861723 12.099708 10.343708 12.436735 13.107094 13.950916 1.728258 0.000000 8.956678 10.574586 12.035685 5.697843 10.994399 13.398792 12.182837 2.061741 8.593897 11.550247 8.024809 8.151149 10.074782 8.406469 6.895397 9.344380 8.723075 10.895965 9.502074 10.097804 10.733865 4.454531 3.349984 11.980685 1.101266 6.943295 8.570631 8.185318 9.006143 10.417251 10.503368 7.018873 7.015810 8.722393 10.579201 11.942982 10.340684 4.591955 4.581168 3.696162 3.693156 11.742207 12.962021 12.142555 11.008793 12.467538 0.000000 8.252910 10.289960 12.175342 5.038050 10.458070 13.413013 12.489135 2.135422 7.945224 11.795898 7.253535 7.441259 9.380120 7.827186 6.386116 9.128185 8.416814 10.375830 9.109030 10.089216 10.700978 4.103761 2.723758 11.584663 1.111195 6.153903 7.596262 7.248792 8.361479 9.727792 9.647950 6.516082 6.773413 8.536793 10.233476 11.391976 10.475547 4.269976 4.631509 2.530750 3.109021 11.509577 12.526202 11.729318 11.396814 12.725099 1.805154 0.000000 7.369743 8.963797 10.656213 5.030461 10.332144 11.932560 10.978047 2.135128 7.625192 10.153313 6.818582 7.429760 9.067156 7.053506 6.382609 7.960599 7.458607 10.032527 7.950098 8.773030 9.294546 4.100498 2.719740 11.430893 1.111171 5.771361 7.301026 7.434134 8.404006 9.259508 9.511367 6.765495 6.531608 7.641199 9.742919 11.014726 9.155928 4.634834 4.265025 3.103456 2.525195 11.236348 12.329756 11.726769 9.710939 11.063775 1.805178 1.805863 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H24N2O5S3</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="0.598426"
                                 y3="0.32054"
                                 z3="2.45501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="3.716457"
                                 y3="0.666199"
                                 z3="1.542338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="5.598894"
                                 y3="0.163282"
                                 z3="-0.975566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.146635"
                                 y3="1.071859"
                                 z3="-0.076631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.542835"
                                 y3="-4.297581"
                                 z3="-0.553238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.716021"
                                 y3="-0.515215"
                                 z3="-0.011874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.359291"
                                 y3="-0.354916"
                                 z3="-2.50373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.497778"
                                 y3="4.570953"
                                 z3="-1.128699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-2.544245"
                                 y3="-1.538363"
                                 z3="0.499671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="6.007931"
                                 y3="1.955696"
                                 z3="-0.919326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.952768"
                                 y3="-0.489476"
                                 z3="1.368423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.005314"
                                 y3="-1.355891"
                                 z3="0.277353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.178015"
                                 y3="-2.910207"
                                 z3="0.939504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.473911"
                                 y3="-0.329504"
                                 z3="1.100968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.346808"
                                 y3="-0.242656"
                                 z3="-0.714104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.651768"
                                 y3="-0.233611"
                                 z3="0.060975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.245004"
                                 y3="-0.556986"
                                 z3="-0.055067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.161742"
                                 y3="-3.948199"
                                 z3="-0.18648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.988224"
                                 y3="0.249284"
                                 z3="1.341906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.795806"
                                 y3="-0.286805"
                                 z3="-0.814262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.941822"
                                 y3="0.153275"
                                 z3="-0.1809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.441667"
                                 y3="2.182812"
                                 z3="-0.988373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.207202"
                                 y3="3.472755"
                                 z3="-0.203902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.593998"
                                 y3="-5.311702"
                                 z3="-1.60412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.311917"
                                 y3="5.879597"
                                 z3="-0.507048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.476837"
                                 y3="0.456561"
                                 z3="1.137083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.118987"
                                 y3="-0.693117"
                                 z3="2.45722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.551847"
                                 y3="-1.163492"
                                 z3="1.232583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.385225"
                                 y3="-2.305334"
                                 z3="-0.137373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.151292"
                                 y3="-2.863781"
                                 z3="1.347309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.841423"
                                 y3="-3.281759"
                                 z3="1.757497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.412369"
                                 y3="-0.334429"
                                 z3="-1.022484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.702989"
                                 y3="-0.330068"
                                 z3="-1.615263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.236909"
                                 y3="-0.948074"
                                 z3="-0.952741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.622895"
                                 y3="-3.537649"
                                 z3="-1.067914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.634265"
                                 y3="-4.864955"
                                 z3="0.162777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.793369"
                                 y3="-0.632048"
                                 z3="-1.850565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.495616"
                                 y3="2.133313"
                                 z3="-1.335815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.776389"
                                 y3="2.150513"
                                 z3="-1.876828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.877671"
                                 y3="3.511509"
                                 z3="0.681771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.153916"
                                 y3="3.520484"
                                 z3="0.149173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.104646"
                                 y3="-4.958634"
                                 z3="-2.536782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.103918"
                                 y3="-6.254716"
                                 z3="-1.280026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.660467"
                                 y3="-5.504487"
                                 z3="-1.800511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.618224"
                                 y3="2.432507"
                                 z3="-1.749186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.03527"
                                 y3="2.039866"
                                 z3="-0.841061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.549619"
                                 y3="6.62643"
                                 z3="-1.280692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.991716"
                                 y3="6.019228"
                                 z3="0.360782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.264313"
                                 y3="6.023536"
                                 z3="-0.165715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a46" order="S"/>
                           <bond atomRefs2="a10 a45" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 24 N 2 O 5 S 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">384.3658999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24N2O5S3/c1-20-5-3-17(4-6-22-8-7-21-2)11-13-9-12-10-14(25(16,18)19)24-15(12)23-13/h9-10H,3-8,11,16H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,13,12,18,15,23,22,17,20,11,16,14,21,19,10,9,6,7,5,8,4,1,2,3/E:(18,19)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:49SSSOOO1O1ONNCCCC3CC3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;;;s3;s9;s9;s9;s1s11;s4s12;;s14s16;s5s13;s1s2s16;s16;s2s3s20;s4;s8s22;s5;s8;s11;s11;s12;s12;s13;s13;s15;s15;s17;s18;s18;s20;s22;s22;s23;s23;s24;s24;s24;s10;s10;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1698958 0.0744734 0.0592718</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= 22155 NPrTT= 108474 LenC2= 16388 LenP2D= 47186.</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= 322 RedAO= T EigKep= 1.29D-03 NBF= 322</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322</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= 298 298 298 299 299 MxSgAt= 49 MxSgA2= 49.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.08893044150</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2261.68018424526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.408746196235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2262.76458918851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.084404943251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2261.48428489330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.280304295212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2262.13374048065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.649455587348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.88996595263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.756225471987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.87018200203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.019783950604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.82687953129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.043302470743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.92030718045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093427649167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.92285123052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002544050069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.92305900245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000207771923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.92310366598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044663532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.92311510615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011440170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.92299402684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000121079305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.92299674748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002720639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.92299286994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003877543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.92299729213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004422192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.92299763191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000339782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.92299763769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.92299763804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.92299763831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.92299763828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000024</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">-2263.92299764</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">2.255808835274e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.062630232907e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.461412826341e+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=      334096 IEndB=      334096 NGot=   939524096 MDV=   939310647</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939310647 LenY=   939206522</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=    49.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     50 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523280 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= 600000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 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 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 0 Test12= 2.31D-14 1.00D-09 XBig12= 5.81D+02 1.13D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 147 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 2.50D+02 3.21D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 2.29D+00 1.44D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 2.38D-03 5.83D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 9.95D-07 8.37D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 9.83D-11 8.38D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 9.99D-15 1.16D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 704 with 150 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 265.25 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">343.055 25.469 227.837 -13.397 15.292 224.843</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">568.552 33.922 353.314 -3.690 61.871 515.127</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">PT6538.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Nov  1 15:45:12 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="108">-88.32129 -88.15142 -88.13628 -18.77173 -18.77007 -18.76974 -18.76804 -18.76549 -14.03686 -13.99932 -9.97577 -9.97232 -9.95101 -9.94806 -9.94547 -9.94464 -9.94457 -9.94427 -9.94281 -9.93960 -9.93852 -9.93420 -9.92696 -9.92068 -9.91807 -7.91140 -7.75171 -7.73726 -5.93074 -5.92981 -5.92905 -5.77435 -5.76936 -5.76204 -5.75968 -5.75464 -5.74810 -0.98751 -0.93969 -0.93745 -0.93054 -0.88764 -0.85221 -0.84360 -0.82556 -0.79140 -0.71975 -0.70888 -0.70500 -0.68989 -0.67741 -0.65905 -0.64169 -0.61553 -0.60735 -0.58879 -0.55389 -0.54622 -0.53094 -0.52673 -0.50761 -0.50412 -0.48264 -0.46730 -0.45661 -0.45408 -0.44934 -0.44519 -0.44134 -0.43180 -0.42907 -0.41825 -0.41094 -0.40655 -0.40281 -0.39946 -0.39242 -0.38886 -0.38272 -0.37849 -0.37146 -0.36599 -0.36402 -0.35291 -0.34443 -0.34060 -0.33880 -0.33245 -0.32606 -0.32072 -0.31480 -0.31179 -0.30480 -0.28020 -0.27382 -0.27025 -0.26870 -0.26804 -0.25927 -0.24818 -0.24633 -0.23872 -0.22119 -0.21441 -0.21219 -0.20815 -0.20432 -0.17390</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="214">-0.09177 -0.08595 -0.05250 -0.04186 -0.03568 -0.01988 -0.00857 0.00256 0.02339 0.03177 0.04014 0.04488 0.05485 0.07252 0.08020 0.08253 0.08930 0.09128 0.09410 0.10138 0.10726 0.11452 0.11664 0.11818 0.12199 0.12642 0.13513 0.13967 0.14794 0.14875 0.15207 0.16226 0.16415 0.16613 0.16679 0.17024 0.17328 0.17535 0.17856 0.18059 0.18429 0.19434 0.20381 0.20928 0.21058 0.22073 0.22518 0.23123 0.23791 0.23871 0.23942 0.24250 0.24330 0.25641 0.25959 0.26733 0.27609 0.28488 0.29401 0.30578 0.30895 0.31128 0.31407 0.32088 0.32604 0.32944 0.33200 0.33572 0.33789 0.34228 0.34888 0.35624 0.36270 0.37467 0.37805 0.38304 0.38809 0.39369 0.39655 0.39861 0.40374 0.40854 0.41769 0.42303 0.43650 0.43855 0.44754 0.45463 0.45828 0.46622 0.47032 0.47995 0.49315 0.50024 0.50840 0.51919 0.53124 0.54351 0.55028 0.56321 0.58217 0.58351 0.59215 0.60926 0.61589 0.62291 0.63101 0.64568 0.64899 0.67919 0.69965 0.70980 0.71818 0.72538 0.73339 0.74972 0.76238 0.78181 0.78709 0.79621 0.80641 0.82402 0.83209 0.84246 0.85392 0.86841 0.87294 0.87959 0.88430 0.88995 0.89710 0.90646 0.90975 0.91836 0.92038 0.93458 0.94239 0.94922 0.96069 0.97110 0.98094 0.99034 0.99692 1.00056 1.01679 1.03304 1.04310 1.04997 1.05774 1.06037 1.07371 1.08437 1.08591 1.10426 1.10539 1.12224 1.13434 1.13638 1.14975 1.15799 1.17380 1.21223 1.21780 1.24905 1.27185 1.29668 1.30159 1.33689 1.36957 1.38532 1.40991 1.43240 1.52612 1.55767 1.69346 1.71323 1.77916 5.01977 5.03759 5.06181 5.06972 5.08172 5.08873 5.12413 5.21104 5.23548 7.32969 7.44557 7.59838 22.31859 22.46731 22.48003 22.48607 22.49971 22.51604 22.53321 22.54218 22.58732 22.60765 22.61091 22.65077 22.66399 22.70030 22.75352 31.36911 31.53415 41.41736 41.43737 41.51033 41.51274 41.52996 191.57089 191.71212 191.89335</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="49">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="49">S S S O O O O O N N C 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 H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="49">0.297489 0.428039 0.957948 -0.307916 -0.294477 -0.522812 -0.531002 -0.281266 -0.134028 -0.696644 -0.417841 -0.392895 -0.363049 -0.108282 -0.236961 0.799765 -0.395939 -0.247966 -0.891206 -0.246773 -0.442349 -0.242613 -0.276693 -0.493104 -0.493534 0.304041 0.199165 0.195881 0.274188 0.222168 0.212929 0.188680 0.200063 0.286804 0.200708 0.188528 0.306422 0.203002 0.205563 0.201850 0.199708 0.204374 0.205488 0.232138 0.322002 0.339384 0.234525 0.202909 0.203587</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">S S S O O O O O N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">0.297489 0.428039 0.957948 -0.307916 -0.294477 -0.522812 -0.531002 -0.281266 -0.134028 -0.035259 0.085365 0.077173 0.072048 -0.108282 0.151782 0.799765 -0.109135 0.141270 -0.891206 0.059650 -0.442349 0.165952 0.124865 0.148897 0.147488</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.03042119e+00 5.16180313e-01 -9.06643493e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.43055248e+02 2.54689417e+01 2.27837392e+02 -1.33973956e+01 1.52924288e+01 2.24843008e+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">-6.0526 -4.1777 -2.6126 0.0005 0.0007 0.0011 7.1532 15.5462 17.5845</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="141">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="141">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="141">6.8904 15.5085 17.5031 24.7851 30.8229 35.9256 42.3697 54.0492 65.7180 74.9145 77.0636 94.4022 101.5350 110.6303 112.6955 132.7315 136.5138 143.5021 175.5559 185.9294 202.5771 212.6035 222.1491 225.0944 234.9339 251.0320 269.1883 270.7284 278.9230 301.6361 307.9945 318.4619 336.0553 341.0660 356.3286 387.7461 409.8092 417.8793 437.1055 457.2483 478.2134 496.0561 504.9448 529.2751 543.4255 566.9139 619.1852 650.8653 668.7033 703.0092 743.3580 786.8146 804.4549 805.1399 822.8820 833.8752 859.0193 891.2435 892.6617 899.4636 911.9575 918.3312 963.3841 971.5592 1004.7836 1012.0909 1034.8202 1041.4848 1043.0680 1050.1797 1067.8199 1071.0618 1074.0421 1089.5231 1095.6009 1102.0806 1106.7297 1117.4033 1124.6183 1134.3836 1140.9632 1145.1654 1164.1194 1170.4099 1172.4200 1198.5059 1214.6201 1216.0018 1254.2589 1274.8217 1293.6316 1303.8469 1318.2067 1365.4358 1368.1916 1380.2853 1386.6144 1389.0852 1400.4207 1408.6322 1432.9559 1434.5420 1438.9794 1452.9782 1457.5929 1458.1336 1459.2335 1461.3848 1463.8375 1468.5917 1470.4624 1478.9996 1486.9331 1495.0675 1517.1946 1533.3940 1575.6290 2847.5655 2889.1110 2897.7573 2919.1749 2924.2018 2928.3585 2929.8915 2938.1904 2949.1267 2981.7122 2983.4700 2993.1942 2999.3548 3002.3034 3013.3776 3015.4373 3039.2396 3058.1863 3103.5460 3104.2341 3189.9244 3191.6805 3365.5854 3534.7211</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="141">6.0133 5.7981 5.6498 7.0546 2.9975 4.9508 2.1963 4.4969 4.1332 3.8965 3.5918 2.8473 3.5512 4.0023 3.2660 3.6644 3.2722 4.9783 3.6373 4.9656 2.8151 3.8413 1.2012 1.4477 4.8011 4.0060 3.8209 2.7887 2.9191 2.8069 2.9944 3.6129 4.1367 7.1535 3.7771 4.8765 4.3236 12.1355 2.9721 4.3879 6.2613 4.6625 5.0995 2.5234 2.1458 5.4353 9.7665 7.5204 3.9799 4.3811 3.3933 1.8128 5.9419 3.2484 3.6057 1.0992 1.3096 5.3554 1.5668 3.1891 2.3340 4.6282 3.0848 2.0668 2.2537 3.3427 5.7113 3.4015 3.7584 3.4381 1.4882 4.7238 3.4699 2.7484 2.1570 1.6595 2.2212 1.3590 1.3961 1.6549 1.7802 1.8053 1.5771 1.1780 1.8854 1.6640 1.1632 1.1426 1.1497 1.1558 1.2422 1.2586 1.2247 1.3176 1.2676 1.4213 1.4284 1.3469 9.1592 1.4776 5.9484 1.1717 1.1690 1.0972 1.0523 1.0512 1.0779 1.0926 1.0819 1.1157 1.0668 1.0669 1.0735 1.0803 6.5357 1.1169 6.6980 1.0709 1.0706 1.0696 1.0521 1.0367 1.0571 1.0389 1.0531 1.0546 1.1046 1.1043 1.1042 1.1028 1.1030 1.0866 1.1100 1.0893 1.0899 1.0975 1.0972 1.0955 1.0945 1.0413 1.1004</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="141">0.0002 0.0008 0.0010 0.0026 0.0017 0.0038 0.0023 0.0077 0.0105 0.0129 0.0126 0.0150 0.0216 0.0289 0.0244 0.0380 0.0359 0.0604 0.0660 0.1011 0.0681 0.1023 0.0349 0.0432 0.1561 0.1487 0.1631 0.1204 0.1338 0.1505 0.1674 0.2159 0.2752 0.4903 0.2826 0.4320 0.4278 1.2486 0.3346 0.5405 0.8436 0.6760 0.7661 0.4165 0.3734 1.0292 2.2061 1.8770 1.0486 1.2757 1.1048 0.6612 2.2656 1.2407 1.4385 0.4503 0.5694 2.5063 0.7356 1.5202 1.1437 2.2997 1.6869 1.1494 1.3406 2.0174 3.6034 2.1738 2.4092 2.2341 0.9998 3.1928 2.3584 1.9222 1.5255 1.1876 1.6029 0.9997 1.0404 1.2547 1.3654 1.3949 1.2592 0.9508 1.5269 1.4083 1.0111 0.9954 1.0656 1.1067 1.2248 1.2607 1.2538 1.4474 1.3981 1.5954 1.6181 1.5312 10.5834 1.7275 7.1964 1.4206 1.4262 1.3648 1.3173 1.3168 1.3523 1.3748 1.3659 1.4177 1.3591 1.3750 1.3985 1.4228 8.8639 1.5473 9.7973 5.1161 5.2650 5.2916 5.2822 5.2230 5.3410 5.2542 5.3564 5.4043 5.7863 5.7914 5.8287 5.8454 5.8578 5.8133 5.9466 5.9282 6.0055 6.2283 6.2295 6.5678 6.5693 6.9495 8.1003</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="141">0.1125 0.2664 1.4935 1.4463 1.7473 0.1800 1.8471 1.1901 0.3454 0.5549 3.1380 11.9402 1.8337 0.3702 8.0612 19.5122 7.9092 2.2006 0.1003 6.3303 13.4434 18.3908 6.2072 8.3294 1.0527 0.6146 1.3317 2.4999 9.4788 9.7385 5.8183 1.7779 11.0120 3.1248 0.6430 6.9036 2.4533 108.6634 2.4821 89.1412 5.5032 36.3438 89.0667 3.2752 6.1081 11.1222 0.5747 8.6874 3.1037 14.5140 10.1133 170.6105 34.7188 27.1710 16.5551 1.1151 11.3348 110.8526 30.4681 12.2895 25.1518 75.8394 17.3915 10.5019 35.3136 36.9436 24.7390 73.2466 42.1205 43.6397 57.4757 223.3342 34.0937 19.9016 11.9695 2.2595 19.6008 1.5300 0.4283 53.9490 26.3866 8.4207 3.0067 6.4213 5.8924 3.2418 3.9329 7.8301 0.0479 1.4186 16.3141 29.4775 14.7492 3.9471 9.6323 2.4114 6.6853 4.7179 55.3502 2.8356 6.0563 0.1554 0.5266 10.4391 9.8260 12.0143 19.3257 8.9305 13.1610 3.1464 14.0677 6.4382 1.1376 6.7079 20.5531 35.2456 2.4644 60.5799 48.3013 114.2928 40.3607 77.1592 55.0380 109.5754 35.7088 106.9764 8.4408 81.6901 79.9624 75.4442 64.0905 60.9744 100.5607 17.5311 12.3386 30.7846 32.5355 4.8064 2.6599 29.3990 22.6061</array>
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H24N2O5S3/c1-20-5-3-17(4-6-22-8-7-21-2)11-13-9-12-10-14(25(16,18)19)24-15(12)23-13/h9-10H,3-8,11,16H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,13,12,18,15,23,22,17,20,11,16,14,21,19,10,9,6,7,5,8,4,1,2,3/E:(18,19)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:49SSSOOO1O1ONNCCCC3CC3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;;;s3;s9;s9;s9;s1s11;s4s12;;s14s16;s5s13;s1s2s16;s16;s2s3s20;s4;s8s22;s5;s8;s11;s11;s12;s12;s13;s13;s15;s15;s17;s18;s18;s20;s22;s22;s23;s23;s24;s24;s24;s10;s10;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
