<?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-KIMIK2071</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000258928</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.78106"
                        y3="1.26681"
                        z3="2.62685"/>
                  <atom elementType="P"
                        id="a2"
                        x3="0.49035"
                        y3="0.44696"
                        z3="0.89892"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.48114"
                        y3="-1.04969"
                        z3="0.87897"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.50517"
                        y3="1.36538"
                        z3="-0.26278"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.67224"
                        y3="-0.72708"
                        z3="0.13887"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.6851"
                        y3="0.56933"
                        z3="-0.4741"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.0150"
                        y3="0.02413"
                        z3="-0.02723"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.66176"
                        y3="-1.74994"
                        z3="2.17715"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.7073"
                        y3="2.80986"
                        z3="0.02165"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.72872"
                        y3="-1.6128"
                        z3="-0.08009"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.75403"
                        y3="0.94489"
                        z3="-1.28953"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.89862"
                        y3="-0.57034"
                        z3="-1.28567"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.26058"
                        y3="0.30126"
                        z3="0.53653"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.79138"
                        y3="-1.22003"
                        z3="-0.9034"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.80386"
                        y3="0.04225"
                        z3="-1.5003"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.0610"
                        y3="-0.8943"
                        z3="-1.99504"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.41821"
                        y3="-0.02634"
                        z3="-0.18048"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.31695"
                        y3="-0.62199"
                        z3="-1.44173"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.23854"
                        y3="-1.18617"
                        z3="2.93237"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.18047"
                        y3="-2.70868"
                        z3="1.99848"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.32561"
                        y3="-1.99654"
                        z3="2.6107"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.28072"
                        y3="3.02616"
                        z3="0.94104"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.2725"
                        y3="3.31752"
                        z3="0.0988"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.24018"
                        y3="3.27179"
                        z3="-0.82855"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.72384"
                        y3="-2.59934"
                        z3="0.37877"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.76859"
                        y3="1.92545"
                        z3="-1.76085"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.9236"
                        y3="-0.78924"
                        z3="-1.73119"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.3620"
                        y3="0.76763"
                        z3="1.52349"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.61542"
                        y3="-1.91051"
                        z3="-1.07707"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.6376"
                        y3="0.33271"
                        z3="-2.13786"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.98678"
                        y3="-1.35793"
                        z3="-2.97683"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.39724"
                        y3="0.18385"
                        z3="0.24637"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.22036"
                        y3="-0.87536"
                        z3="-1.99647"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
               </bondArray>
               <formula concise="C14H15N2PS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">259.20196099999987</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/C14H15N2PS/c1-15-13-10-6-7-11-14(13)16(2)17(15,18)12-8-4-3-5-9-12/h3-11H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,18,16,17,14,15,12,13,10,11,7,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.4,18.1/rA:33S1P4NNC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s7;s7;s10;s11s14;s12;s13;s16s17;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/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-10709.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=000258928.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000258928</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">32 31 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">31.9720718 30.9737634 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">2 3 4 7 5 8 6 9 6 10 11 12 13 19 20 21 22 23 24 14 25 15 26 16 27 17 28 15 29 30 18 31 18 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.9345 1.7844 1.7844 1.8333 1.4389 1.486 1.439 1.486 1.4341 1.3959 1.3959 1.3966 1.395 1.1049 1.1046 1.1062 1.1049 1.1062 1.1046 1.4005 1.088 1.4005 1.088 1.3997 1.0941 1.4005 1.0963 1.3964 1.089 1.089 1.3992 1.0883 1.3985 1.0885 1.09</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 1 3 3 4 2 2 5 2 2 6 3 3 6 4 4 5 2 2 12 3 3 3 19 19 20 4 4 4 22 22 23 5 5 14 6 6 15 7 7 16 7 7 17 10 10 15 11 11 14 12 12 18 13 13 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">3 4 7 4 7 7 5 8 8 6 9 9 6 10 10 5 11 11 12 13 13 19 20 21 20 21 21 22 23 24 23 24 24 14 25 25 15 26 26 16 27 27 17 28 28 15 29 29 14 30 30 18 31 31 18 32 32 17 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">116.5675 116.5649 115.0871 96.9307 104.6952 104.702 105.5672 116.8487 117.0239 105.5656 116.8451 117.0215 115.4642 124.3954 119.9841 115.4667 124.3921 119.985 118.9506 119.5095 121.5399 114.842 108.9516 109.8129 107.9554 108.1672 106.8014 114.8434 109.814 108.9528 108.167 107.9517 106.8013 119.2445 120.3827 120.3718 119.2444 120.3819 120.3727 119.0751 121.7572 119.1677 118.9893 122.0682 118.9425 120.7712 119.3466 119.8822 120.7706 119.347 119.8824 119.9974 119.9447 120.0579 120.0986 119.834 120.0673 120.2997 119.8335 119.8667</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="86">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">1 1 4 4 7 7 1 1 3 3 7 7 1 1 3 3 4 4 2 2 8 8 2 2 2 5 5 5 2 2 9 9 2 2 2 6 6 6 3 3 10 10 3 3 6 6 4 4 5 5 2 2 13 13 2 2 12 12 5 5 25 25 6 6 26 26 7 7 27 27 7 7 28 28 10 10 29 29 12 12 31 31 13 13 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">5 8 5 8 5 8 6 9 6 9 6 9 12 13 12 13 12 13 6 10 6 10 19 20 21 19 20 21 5 11 5 11 22 23 24 22 23 24 4 11 4 11 14 25 14 25 15 26 15 26 16 27 16 27 17 28 17 28 15 29 15 29 14 30 14 30 18 31 18 31 18 32 18 32 11 30 11 30 17 33 17 33 16 33 16 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">115.3399 -16.7021 -9.026 -141.0679 -116.2546 111.7035 -115.3454 16.6887 9.0222 141.0564 116.2451 -111.7208 -179.929 0.0736 50.7757 -129.2216 -50.6317 129.371 6.6199 -177.9428 138.5629 -45.9998 65.0813 -173.7105 -57.0589 -61.4919 59.7163 176.3679 -6.6099 177.9508 -138.5444 46.0163 -65.0806 57.0612 173.714 61.4842 -176.3741 -59.7213 -0.0069 175.6485 -175.6607 -0.0052 -175.1041 4.5299 0.1396 179.7736 175.1131 -4.521 -0.1327 -179.7667 -179.998 0.004 -0.0008 -179.9987 179.9981 -0.0053 0.0009 179.9974 -0.1372 179.8704 -179.7712 0.2364 0.1373 -179.8705 179.7714 -0.2365 0.0002 -179.9996 179.9982 -0.0016 -0.0004 179.9978 -179.9971 0.0012 -0.0018 -179.994 179.9905 -0.0016 0.0002 -179.9989 180.0 0.0008 -0.0001 179.999 -179.9984 0.0008</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">191</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 10731 NPrTT= 53071 LenC2= 9735 LenP2D= 30719.</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= 226 RedAO= T EigKep= 5.78D-04 NBF= 226</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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 18 out of a maximum of 191</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="93">0.00065 0.00102 0.00287 0.00593 0.00934 0.01028 0.01446 0.01591 0.01635 0.01722 0.02068 0.02093 0.02095 0.02096 0.02101 0.02102 0.02104 0.02105 0.02111 0.02121 0.02123 0.02133 0.02144 0.02154 0.05925 0.07029 0.07107 0.07110 0.07197 0.07709 0.08946 0.11705 0.15659 0.15827 0.15945 0.15991 0.16000 0.16000 0.16001 0.16001 0.16003 0.16005 0.16018 0.16038 0.16051 0.16171 0.16622 0.18672 0.21628 0.21992 0.22000 0.22009 0.22962 0.23331 0.23616 0.23916 0.24435 0.24840 0.25128 0.25328 0.27095 0.28252 0.33008 0.33064 0.33144 0.33168 0.33181 0.33474 0.34057 0.34101 0.34366 0.34602 0.34824 0.34926 0.34943 0.34992 0.35023 0.35040 0.35199 0.37409 0.37722 0.40466 0.41660 0.41932 0.42084 0.44059 0.45674 0.45793 0.45942 0.45951 0.46140 0.46280 0.50068</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.25632515D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00094648 0.00000077</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000079 0.00000031</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="181">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="181">3.94509 3.36277 3.36204 3.52835 2.66999 2.76717 2.67133 2.76752 2.70784 2.66064 2.66041 2.67619 2.66820 2.09246 2.09059 2.08479 2.09270 2.08443 2.09054 2.68291 2.06847 2.68317 2.06856 2.66795 2.07077 2.67118 2.07249 2.66767 2.06974 2.06975 2.67570 2.07000 2.67281 2.06996 2.07078 2.07512 2.09570 1.95207 1.56082 1.87752 1.85808 1.96829 2.13984 2.14355 1.96827 2.14123 2.14212 1.95991 2.22035 2.10281 1.95876 2.22069 2.10367 2.07495 2.09678 2.11145 1.93768 1.93576 1.91140 1.90119 1.88068 1.89583 1.94049 1.91303 1.93291 1.88238 1.90047 1.89325 2.07301 2.10711 2.10306 2.07278 2.10674 2.10365 2.08280 2.09711 2.10326 2.08311 2.07794 2.12212 2.10722 2.08288 2.09309 2.10676 2.08296 2.09346 2.09570 2.09171 2.09578 2.09632 2.09083 2.09603 2.09700 2.09215 2.09403 2.06507 -0.81603 -0.10848 -2.98959 -1.97776 1.42431 -2.04312 0.83751 0.11320 2.99383 2.00120 -1.40136 -3.07383 0.07111 0.90022 -2.23802 -0.75333 2.39162 0.07859 -3.04592 2.95906 -0.16545 1.99332 -2.17354 -0.08133 -0.86181 1.25452 -2.93646 -0.09148 3.03787 -2.97196 0.15739 -1.95325 0.12628 2.21456 0.90162 2.98115 -1.21376 0.00821 -3.12207 3.13401 0.00373 3.13229 -0.01377 0.00905 -3.13701 3.14067 0.00333 -0.01408 3.13176 -3.13821 0.00737 0.00000 -3.13761 3.13728 -0.00938 -0.00089 3.13564 -0.01140 3.13271 3.13465 -0.00443 0.01177 -3.13183 -3.13405 0.00552 0.00121 -3.13977 3.13880 -0.00218 0.00057 3.14122 -3.13583 0.00483 0.00099 -3.13858 3.14005 0.00048 -0.00153 -3.14157 3.13944 -0.00059 0.00063 3.14067 -3.14002 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="181">0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="181">0.00020 -0.00001 0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00031 0.00031 0.00001 0.00000 0.00023 -0.00024 -0.00001 -0.00008 0.00007 0.00000 -0.00002 0.00007 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00005 0.00003 0.00002 -0.00004 0.00007 -0.00004 -0.00001 -0.00002 0.00004 0.00010 0.00003 -0.00008 0.00004 -0.00003 -0.00006 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00025 0.00032 -0.00001 0.00007 0.00023 0.00030 0.00039 0.00064 0.00012 0.00038 0.00035 0.00060 0.00022 0.00017 0.00043 0.00037 0.00044 0.00039 -0.00011 -0.00008 -0.00021 -0.00018 0.00076 0.00077 0.00083 0.00085 0.00086 0.00093 -0.00021 -0.00016 -0.00045 -0.00040 0.00128 0.00140 0.00130 0.00155 0.00167 0.00157 0.00020 0.00016 0.00018 0.00014 -0.00010 -0.00013 -0.00007 -0.00010 -0.00017 -0.00019 -0.00012 -0.00014 0.00000 0.00008 0.00006 0.00014 0.00000 0.00011 -0.00005 0.00006 -0.00001 -0.00001 0.00002 0.00002 0.00004 0.00005 0.00007 0.00007 0.00000 0.00006 -0.00008 -0.00002 -0.00001 0.00006 -0.00013 -0.00005 0.00002 0.00001 0.00002 0.00002 -0.00007 0.00002 -0.00012 -0.00004 0.00008 -0.00001 0.00000 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="181">-0.00006 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00018 0.00013 -0.00004 0.00001 0.00016 -0.00006 0.00001 0.00003 -0.00005 -0.00001 0.00008 -0.00006 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 -0.00007 0.00005 0.00000 0.00001 -0.00004 0.00005 0.00005 0.00000 -0.00005 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00028 0.00032 0.00018 0.00022 0.00023 0.00027 0.00011 0.00014 -0.00005 -0.00002 0.00012 0.00015 -0.00033 -0.00021 -0.00019 -0.00007 -0.00024 -0.00012 -0.00027 -0.00015 -0.00030 -0.00018 0.00083 0.00083 0.00092 0.00087 0.00087 0.00096 -0.00010 0.00001 -0.00015 -0.00004 0.00062 0.00066 0.00061 0.00066 0.00070 0.00064 0.00024 0.00013 0.00012 0.00002 -0.00019 -0.00016 -0.00005 -0.00003 -0.00011 -0.00013 0.00001 -0.00001 0.00005 -0.00004 -0.00007 -0.00016 -0.00001 -0.00013 0.00011 -0.00001 0.00006 0.00005 0.00003 0.00002 0.00000 -0.00003 0.00001 -0.00001 -0.00006 -0.00009 0.00003 0.00000 -0.00003 -0.00012 0.00009 0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00014 0.00000 0.00017 0.00003 -0.00009 0.00004 -0.00001 0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="181">0.00014 -0.00004 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00049 0.00044 -0.00003 0.00001 0.00039 -0.00030 0.00000 -0.00005 0.00002 -0.00001 0.00006 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00011 0.00012 -0.00004 0.00001 -0.00005 0.00009 0.00015 0.00003 -0.00013 0.00005 -0.00002 -0.00008 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00053 0.00064 0.00018 0.00029 0.00046 0.00057 0.00050 0.00078 0.00008 0.00036 0.00046 0.00075 -0.00011 -0.00004 0.00024 0.00030 0.00021 0.00027 -0.00038 -0.00023 -0.00051 -0.00036 0.00159 0.00160 0.00176 0.00172 0.00173 0.00189 -0.00030 -0.00015 -0.00059 -0.00044 0.00189 0.00206 0.00190 0.00220 0.00237 0.00221 0.00044 0.00029 0.00030 0.00015 -0.00028 -0.00028 -0.00012 -0.00012 -0.00028 -0.00032 -0.00011 -0.00015 0.00006 0.00005 -0.00001 -0.00002 -0.00001 -0.00002 0.00006 0.00005 0.00005 0.00004 0.00005 0.00003 0.00004 0.00002 0.00008 0.00006 -0.00005 -0.00003 -0.00004 -0.00002 -0.00005 -0.00006 -0.00003 -0.00005 -0.00001 0.00001 0.00001 0.00002 0.00007 0.00002 0.00004 0.00000 -0.00002 0.00003 0.00000 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="181">3.94523 3.36273 3.36204 3.52835 2.67002 2.76719 2.67132 2.76749 2.70783 2.66064 2.66042 2.67619 2.66819 2.09245 2.09059 2.08481 2.09272 2.08441 2.09054 2.68290 2.06847 2.68316 2.06856 2.66796 2.07077 2.67119 2.07249 2.66767 2.06974 2.06975 2.67570 2.06999 2.67280 2.06995 2.07078 2.07463 2.09614 1.95205 1.56083 1.87791 1.85778 1.96829 2.13979 2.14357 1.96827 2.14129 2.14213 1.95992 2.22032 2.10282 1.95875 2.22071 2.10366 2.07494 2.09679 2.11145 1.93757 1.93588 1.91135 1.90119 1.88063 1.89592 1.94064 1.91306 1.93278 1.88243 1.90045 1.89317 2.07301 2.10709 2.10307 2.07278 2.10674 2.10366 2.08280 2.09714 2.10324 2.08310 2.07794 2.12213 2.10722 2.08288 2.09309 2.10677 2.08296 2.09346 2.09569 2.09171 2.09578 2.09632 2.09083 2.09603 2.09700 2.09215 2.09403 2.06560 -0.81539 -0.10831 -2.98930 -1.97731 1.42488 -2.04262 0.83829 0.11328 2.99419 2.00166 -1.40061 -3.07394 0.07107 0.90046 -2.23771 -0.75312 2.39189 0.07821 -3.04615 2.95855 -0.16580 1.99491 -2.17193 -0.07957 -0.86009 1.25625 -2.93457 -0.09179 3.03772 -2.97256 0.15695 -1.95136 0.12835 2.21646 0.90382 2.98352 -1.21155 0.00864 -3.12177 3.13431 0.00389 3.13201 -0.01405 0.00892 -3.13713 3.14040 0.00301 -0.01419 3.13161 -3.13816 0.00741 -0.00001 -3.13763 3.13727 -0.00939 -0.00083 3.13569 -0.01135 3.13274 3.13470 -0.00439 0.01182 -3.13181 -3.13397 0.00558 0.00116 -3.13979 3.13876 -0.00219 0.00052 3.14117 -3.13586 0.00478 0.00098 -3.13857 3.14006 0.00051 -0.00147 -3.14155 3.13949 -0.00060 0.00062 3.14070 -3.14002 0.00006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000030 0.000005 0.004990 0.000946</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.939566e-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="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">2 3 4 7 5 8 6 9 6 10 11 12 13 19 20 21 22 23 24 14 25 15 26 16 27 17 28 15 29 30 18 31 18 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">2.0876 1.7795 1.7791 1.8671 1.4129 1.4643 1.4136 1.4645 1.4329 1.408 1.4078 1.4162 1.412 1.1073 1.1063 1.1032 1.1074 1.103 1.1063 1.4197 1.0946 1.4199 1.0946 1.4118 1.0958 1.4135 1.0967 1.4117 1.0953 1.0953 1.4159 1.0954 1.4144 1.0954 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 1 3 3 4 2 2 5 2 2 6 3 3 6 4 4 5 2 2 12 3 3 3 19 19 20 4 4 4 22 22 23 5 5 14 6 6 15 7 7 16 7 7 17 10 10 15 11 11 14 12 12 18 13 13 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">3 4 7 4 7 7 5 8 8 6 9 9 6 10 10 5 11 11 12 13 13 19 20 21 20 21 21 22 23 24 23 24 24 14 25 25 15 26 26 16 27 27 17 28 28 15 29 29 14 30 30 18 31 31 18 32 32 17 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">118.8955 120.075 111.8456 89.4282 107.574 106.4602 112.7748 122.6037 122.8165 112.7737 122.6837 122.7342 112.2944 127.2164 120.482 112.2287 127.2364 120.5312 118.8859 120.1369 120.9769 111.0211 110.9109 109.515 108.9301 107.7553 108.6229 111.182 109.6088 110.7476 107.8523 108.8887 108.4753 118.7749 120.7283 120.4963 118.7617 120.7076 120.5302 119.3358 120.1557 120.5081 119.3532 119.0574 121.5888 120.7346 119.3402 119.925 120.7085 119.3448 119.9465 120.0746 119.8463 120.0791 120.1102 119.796 120.0938 120.1493 119.8714 119.9792</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="85">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">1 1 4 4 7 7 1 1 3 3 7 7 1 1 3 3 4 4 2 2 8 8 2 2 2 5 5 5 2 2 9 9 2 2 2 6 6 6 3 3 10 10 3 3 6 6 4 4 5 5 2 2 13 13 2 2 12 12 5 5 25 25 6 6 26 26 7 7 27 27 7 7 28 28 10 10 29 29 12 12 31 31 13 13 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="85">5 8 5 8 5 8 6 9 6 9 6 9 12 13 12 13 12 13 6 10 6 10 19 20 21 19 20 21 5 11 5 11 22 23 24 22 23 24 4 11 4 11 14 25 14 25 15 26 15 26 16 27 16 27 17 28 17 28 15 29 15 29 14 30 14 30 18 31 18 31 18 32 18 32 11 30 11 30 17 33 17 33 16 33 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="85">118.32 -46.7553 -6.2155 -171.2908 -113.3176 81.6071 -117.0623 47.9857 6.4859 171.5338 114.6601 -80.292 -176.1177 4.0745 51.579 -128.2288 -43.1626 137.0296 4.5028 -174.5182 169.5417 -9.4793 114.2086 -124.5345 -4.6599 -49.3782 71.8787 -168.2467 -5.2416 174.0569 -170.2808 9.0176 -111.913 7.2354 126.8847 51.659 170.8074 -69.5433 0.4702 -178.8813 179.5656 0.214 179.4672 -0.7887 0.5184 -179.7376 179.9474 0.1906 -0.8065 179.4367 -179.8063 0.4222 -0.0002 -179.7717 179.7529 -0.5372 -0.0509 179.6591 -0.6531 179.491 179.6022 -0.2536 0.6746 -179.4408 -179.5681 0.3164 0.0696 -179.8953 179.8403 -0.1247 0.0326 179.9789 -179.6697 0.2766 0.0566 -179.8273 179.9116 0.0278 -0.0879 -179.9989 179.8769 -0.0341 0.0363 179.9472 -179.9098</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.78106"
                                 y3="1.266806"
                                 z3="2.626853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="0.490354"
                                 y3="0.446958"
                                 z3="0.898919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.481141"
                                 y3="-1.049688"
                                 z3="0.878965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.505174"
                                 y3="1.365384"
                                 z3="-0.262781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.672235"
                                 y3="-0.727078"
                                 z3="0.138873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.685098"
                                 y3="0.569328"
                                 z3="-0.474097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.015002"
                                 y3="0.024131"
                                 z3="-0.02723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.661758"
                                 y3="-1.749942"
                                 z3="2.177149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.707303"
                                 y3="2.809857"
                                 z3="0.021649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.728715"
                                 y3="-1.6128"
                                 z3="-0.080092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.754029"
                                 y3="0.944894"
                                 z3="-1.289528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.898624"
                                 y3="-0.570341"
                                 z3="-1.285669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.26058"
                                 y3="0.30126"
                                 z3="0.536534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.791375"
                                 y3="-1.220032"
                                 z3="-0.903399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.803863"
                                 y3="0.042246"
                                 z3="-1.500303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.060996"
                                 y3="-0.894296"
                                 z3="-1.995041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.418207"
                                 y3="-0.026339"
                                 z3="-0.18048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.31695"
                                 y3="-0.621991"
                                 z3="-1.441733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.238541"
                                 y3="-1.186174"
                                 z3="2.93237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.18047"
                                 y3="-2.708677"
                                 z3="1.998479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.32561"
                                 y3="-1.99654"
                                 z3="2.610702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.280722"
                                 y3="3.02616"
                                 z3="0.941042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.272499"
                                 y3="3.317524"
                                 z3="0.098802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.24018"
                                 y3="3.271786"
                                 z3="-0.828546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.723844"
                                 y3="-2.599342"
                                 z3="0.378766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.768594"
                                 y3="1.925446"
                                 z3="-1.760849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.923602"
                                 y3="-0.789237"
                                 z3="-1.731189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.3620"
                                 y3="0.767627"
                                 z3="1.523494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.615423"
                                 y3="-1.910511"
                                 z3="-1.077069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.637598"
                                 y3="0.332713"
                                 z3="-2.137864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.986782"
                                 y3="-1.357925"
                                 z3="-2.976834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.397244"
                                 y3="0.183854"
                                 z3="0.246373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.220356"
                                 y3="-0.875357"
                                 z3="-1.996467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                        </bondArray>
                        <formula concise="C14H15N2PS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">259.20196099999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H15N2PS/c1-15-13-10-6-7-11-14(13)16(2)17(15,18)12-8-4-3-5-9-12/h3-11H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,18,16,17,14,15,12,13,10,11,7,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.4,18.1/rA:33S1P4NNC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s7;s7;s10;s11s14;s12;s13;s16s17;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 1.934533 0.000000 3.164555 1.784419 0.000000 3.164506 1.784413 2.671467 0.000000 4.022968 2.575426 1.438930 2.429353 0.000000 4.022972 2.575410 2.429301 1.438951 1.434073 0.000000 3.179782 1.833327 2.864438 2.864565 3.766646 3.766652 0.000000 3.374126 2.790628 1.486021 3.960181 2.494370 3.668153 3.895082 0.000000 3.373917 2.790569 3.960079 1.486021 3.668071 2.494357 3.895331 5.043810 0.000000 5.285660 3.945056 2.507683 3.721168 1.395922 2.450726 5.018485 3.063700 4.863780 0.000000 5.285690 3.945030 3.721121 2.507662 2.450734 1.395919 5.018452 4.863907 3.063717 2.829342 0.000000 4.464514 2.791155 3.252491 3.251396 3.847716 3.847149 1.396642 4.465213 4.463818 4.894119 4.893172 0.000000 3.383745 2.797625 3.992843 3.994016 5.054530 5.054994 1.395025 4.720570 4.722527 6.317872 6.318567 2.436193 0.000000 6.289213 4.935627 3.763441 4.230116 2.412486 2.796875 6.002468 4.423244 5.158219 1.400481 2.431478 5.739714 7.356481 0.000000 6.289235 4.935621 4.230097 3.763443 2.796890 2.412484 6.002455 5.158335 4.423199 2.431485 1.400482 5.739311 7.356776 1.396351 0.000000 5.588414 4.096604 4.564076 4.563381 5.194711 5.194312 2.410372 5.656695 5.655782 6.140361 6.139616 1.399737 2.806788 6.946422 6.946090 0.000000 4.773068 4.100871 5.115983 5.116967 6.138934 6.139329 2.408615 5.859630 5.861375 7.321573 7.322175 2.804582 1.400546 8.327350 8.327609 2.426521 0.000000 5.711695 4.611306 5.346984 5.347192 6.195135 6.195171 2.777995 6.257485 6.257970 7.244112 7.244104 2.423907 2.425253 8.148153 8.148144 1.399186 1.398504 0.000000 3.192059 3.129077 2.192887 4.154186 2.863998 3.858137 4.561755 1.104931 4.972200 3.387854 4.966143 5.292722 5.309857 4.607736 5.266734 6.546036 6.560019 7.093276 0.000000 4.477379 3.736137 2.120051 4.708216 2.761648 4.136859 4.667202 1.104608 5.880983 2.813977 5.160975 4.983867 5.560569 4.177773 5.166357 6.101657 6.579360 6.812558 1.787048 0.000000 3.295015 2.987980 2.132203 4.499960 3.422405 4.488052 3.727713 1.106198 5.556218 4.088585 5.774773 4.437355 4.265689 5.468221 6.173294 5.469017 5.331204 5.851701 1.790735 1.774890 0.000000 3.191901 3.129020 4.154001 2.192907 3.857921 2.863942 4.561965 4.972145 1.104934 4.965818 3.387882 5.291626 5.311509 5.266449 4.607619 6.545309 6.561505 7.093698 4.659498 5.832373 5.531327 0.000000 3.294711 2.987942 4.499908 2.132221 4.488029 3.422423 3.728088 5.556219 1.106205 5.774719 4.088607 4.435824 4.268265 6.173240 5.468209 5.468027 5.333509 5.852402 5.531333 6.483440 5.878073 1.790742 0.000000 4.477180 3.736112 4.708171 2.120069 4.136845 2.761678 4.667503 5.881031 1.104612 5.160920 2.814013 4.982268 5.562761 5.166297 4.177757 6.100579 6.581410 6.813163 5.832487 6.615253 6.483470 1.787014 1.774898 0.000000 5.682020 4.458876 2.771524 4.588369 2.160741 3.441924 5.431768 2.864936 5.783892 1.088044 3.917362 5.315487 6.652196 2.164732 3.416918 6.481243 7.611964 7.536373 3.274761 2.239962 3.826758 5.834812 6.638204 6.174869 0.000000 5.682058 4.458815 4.588298 2.771452 3.441922 2.160729 5.431687 5.784035 2.865031 3.917361 1.088043 5.313913 6.653337 3.416919 2.164742 6.479962 7.612959 7.536326 5.835199 6.174932 6.638263 3.274988 3.826804 2.240060 5.005363 0.000000 4.820805 2.938256 2.975574 2.973216 3.199901 3.198640 2.180871 4.325671 4.322704 4.091918 4.089895 1.094108 3.434125 4.806436 4.805580 2.156179 3.898586 3.409775 5.155696 4.692738 4.546118 5.153360 4.542938 4.689203 4.586093 4.582870 0.000000 2.850935 2.956226 4.299742 4.301526 5.430915 5.431656 2.184476 4.791247 4.794316 6.733107 6.734265 3.438463 1.096300 7.810978 7.811474 3.902907 2.156266 3.411091 5.193000 5.739715 4.247623 5.195680 4.251675 5.743080 7.048715 7.050648 4.354604 0.000000 7.275741 5.960801 4.653963 5.318712 3.397261 3.885869 6.986239 5.123201 6.225950 2.154591 3.415152 6.653749 8.338289 1.089026 2.156622 7.797613 9.271486 9.032195 5.291843 4.679206 6.166106 6.289970 7.253055 6.189526 2.484354 4.311948 5.689106 8.807646 0.000000 7.275776 5.960788 5.318686 4.653952 3.885880 3.397258 6.986207 6.226082 5.123178 3.415155 2.154593 6.653115 8.338741 2.156621 1.089022 7.797070 9.271886 9.032164 6.290300 6.189598 7.253119 5.291780 6.166103 4.679200 4.311940 2.484374 5.687803 8.808420 2.481498 0.000000 6.569302 4.950880 5.195064 5.193867 5.640216 5.639544 3.399206 6.326852 6.325154 6.412720 6.411465 2.159726 3.895076 7.089539 7.088969 1.088291 3.411993 2.160435 7.266467 6.629047 6.221754 7.265091 6.219863 6.626958 6.738874 6.736728 2.476237 4.991163 7.855443 7.854508 0.000000 5.305528 4.957077 6.039636 6.041009 7.128737 7.129322 3.397047 6.646726 6.649202 8.328611 8.329551 3.893110 2.159470 9.366087 9.366499 3.412389 1.088530 2.160121 7.288704 7.396143 6.005468 7.290850 6.008717 7.399066 8.585789 8.587374 4.987096 2.472660 10.314619 10.315270 4.310043 0.000000 6.758054 5.701289 6.387924 6.388136 7.217304 7.217342 3.867980 7.265207 7.265723 8.209997 8.209987 3.410597 3.411927 9.084321 9.084311 2.159444 2.159186 1.089985 8.130645 7.764743 6.814807 8.131101 6.815548 7.765395 8.469012 8.468963 4.305797 4.306159 9.932743 9.932708 2.486533 2.486674 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5686243 0.2645781 0.2386916</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-9.94506 -9.92963 -9.92962 -9.92447 -9.91754 -9.91606 -9.91525 -9.91373 -9.91304 -9.90314 -9.90312 -9.89864 -9.89828 -7.64481 -6.43118 -5.66932 -5.65812 -5.65672 -4.64826 -4.64686 -4.64473 -0.90169 -0.83739 -0.79771 -0.77442 -0.72095 -0.69129 -0.68592 -0.67986 -0.67616 -0.62920 -0.62022 -0.56885 -0.55773 -0.54053 -0.53986 -0.52017 -0.48111 -0.46608 -0.45035 -0.43042 -0.41876 -0.41295 -0.40747 -0.40402 -0.39852 -0.39443 -0.38689 -0.38680 -0.37587 -0.36052 -0.34808 -0.33885 -0.33617 -0.33375 -0.31919 -0.31525 -0.31223 -0.30667 -0.26291 -0.26086 -0.24531 -0.23882 -0.21733 -0.20723 -0.19892 -0.17392</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="154">-0.06411 -0.04537 -0.03363 -0.02266 0.00587 0.01961 0.02637 0.05616 0.08874 0.09145 0.09626 0.09850 0.10883 0.11066 0.11652 0.12445 0.12888 0.13701 0.13777 0.14316 0.15062 0.15770 0.15880 0.17252 0.17359 0.18795 0.19531 0.19910 0.21275 0.21631 0.21674 0.23018 0.23372 0.24196 0.25131 0.25465 0.26237 0.26768 0.27282 0.27806 0.29497 0.30887 0.31071 0.31941 0.33112 0.33150 0.33779 0.34211 0.34517 0.35497 0.35991 0.36699 0.36986 0.37731 0.38628 0.38860 0.39138 0.40063 0.40173 0.40596 0.40930 0.41896 0.42907 0.43180 0.43627 0.45111 0.46311 0.46490 0.47149 0.47765 0.49353 0.49847 0.51680 0.53639 0.55222 0.55670 0.58744 0.60180 0.60341 0.61819 0.62195 0.62330 0.63949 0.64092 0.65026 0.67251 0.67803 0.70646 0.71576 0.72182 0.74126 0.75297 0.77375 0.81441 0.82151 0.84789 0.86855 0.88010 0.90472 0.91016 0.92162 0.93398 0.93448 0.95504 0.97444 0.97950 1.00192 1.03612 1.04192 1.05630 1.07262 1.08140 1.08514 1.10893 1.12493 1.14472 1.17281 1.18067 1.19892 1.21044 1.24931 1.25961 1.32318 1.33760 1.43261 1.48901 1.50177 1.51967 4.72568 4.77725 4.81588 5.17795 5.17831 5.28224 6.46914 7.40640 22.30172 22.31121 22.52891 22.54930 22.55164 22.55658 22.57666 22.59331 22.64771 22.67420 22.67661 22.68759 22.78545 22.79324 31.54925 31.56589 166.88746 191.60713</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="226">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</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="226">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="226">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  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  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="226">0.74107 1.22732 0.97767 1.00917 1.06577 0.93338 1.80518 1.80039 1.79146 0.21024 0.21102 0.21226 0.77981 0.71880 0.61311 0.87501 0.75256 0.44661 0.74225 1.22726 0.95499 1.02448 0.98050 0.63498 1.83204 1.82889 1.83261 0.16467 0.16589 0.16251 0.59336 0.55225 0.63075 0.47344 0.44709 0.40126 1.15941 0.83075 0.81452 0.90416 0.99659 1.01419 1.00361 0.23160 0.30589 0.21196 1.15941 0.83075 0.81450 0.90427 0.99499 0.92054 1.09884 0.23123 0.11524 0.40296 1.17434 0.81393 0.76190 0.31626 0.84282 0.91292 0.83431 -0.08657 -0.06524 0.11963 1.17434 0.81393 0.76189 0.31629 0.84491 0.87034 0.87481 -0.08596 -0.05587 0.10962 1.17433 0.81395 0.74138 0.53735 0.90531 0.82883 0.89883 -0.14276 0.15533 -0.11427 1.17427 0.81436 0.73406 0.70258 0.96173 0.90382 0.81152 0.23136 0.17745 0.12566 1.17427 0.81436 0.73406 0.70257 0.96083 0.76010 0.95613 0.23077 0.08579 0.21797 1.17431 0.81407 0.74972 0.51252 0.89044 0.91196 0.84373 0.09946 0.17247 0.20202 1.17431 0.81407 0.74971 0.51263 0.89019 0.92603 0.82993 0.09896 0.18688 0.18825 1.17437 0.81400 0.75703 0.53932 0.95396 0.77926 0.88890 0.16367 0.17054 0.04297 1.17438 0.81401 0.75476 0.54925 0.91325 0.78201 0.92403 -0.01072 0.22755 0.23493 1.17436 0.81415 0.75239 0.51652 0.89396 0.90760 0.82605 0.14374 0.07241 0.14573 1.17436 0.81415 0.75240 0.51650 0.89442 0.89722 0.83598 0.14611 0.00953 0.20622 1.17439 0.81411 0.75653 0.51165 0.91765 0.79069 0.91236 -0.05523 0.23105 0.18088 1.17439 0.81412 0.75732 0.50689 0.94073 0.78661 0.89321 0.12480 0.19411 0.02263 1.17441 0.81413 0.75899 0.51633 0.93923 0.77824 0.89599 0.09339 0.19681 0.06290 0.50844 0.24034 0.51176 0.25407 0.50845 0.24460 0.50844 0.24031 0.50844 0.24459 0.51176 0.25407 0.51818 0.24625 0.51818 0.24621 0.51446 0.22017 0.50914 0.21216 0.51888 0.25257 0.51888 0.25258 0.51856 0.24335 0.51853 0.24447 0.51822 0.24576</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2008 -0.9193 -1.9485</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1639</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-108.0534 -114.6210 -123.8788</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.9463 -2.0708 -5.7375</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.4643 0.8967 -8.3611 -0.9463 -2.0708 -5.7375</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">6.2766 -18.8844 -71.2136 -42.1377 -20.5362 -41.6432 -15.1159 -32.2363 -17.0588 15.7729</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3931.4953 -1116.8602 -1546.8418 -18.1867 -13.4512 -31.0718 -139.8119 -116.0969 -126.9260 -916.5419 -921.3550 -444.0976 -4.3401 -24.5259 -59.9800</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.857158"
                                 y3="1.395555"
                                 z3="2.890632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="0.437281"
                                 y3="0.517775"
                                 z3="1.043612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.623688"
                                 y3="-0.909892"
                                 z3="0.991382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.64062"
                                 y3="1.338863"
                                 z3="-0.109294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.802007"
                                 y3="-0.688613"
                                 z3="0.243798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.815035"
                                 y3="0.600645"
                                 z3="-0.381444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.995019"
                                 y3="0.097199"
                                 z3="0.104089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.462218"
                                 y3="-2.046597"
                                 z3="1.90027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.497002"
                                 y3="2.754541"
                                 z3="-0.45572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.892958"
                                 y3="-1.565981"
                                 z3="0.094205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.920257"
                                 y3="1.01127"
                                 z3="-1.150769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.882811"
                                 y3="-0.429677"
                                 z3="-1.205633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.258907"
                                 y3="0.300818"
                                 z3="0.699685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.998381"
                                 y3="-1.153528"
                                 z3="-0.69546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.012302"
                                 y3="0.117729"
                                 z3="-1.30907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.054442"
                                 y3="-0.754872"
                                 z3="-1.9231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.427314"
                                 y3="-0.028234"
                                 z3="-0.024617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.32607"
                                 y3="-0.555384"
                                 z3="-1.333187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.33102"
                                 y3="-2.137636"
                                 z3="2.580688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.348375"
                                 y3="-2.990873"
                                 z3="1.335236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.437257"
                                 y3="-1.897017"
                                 z3="2.521299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.348137"
                                 y3="3.349103"
                                 z3="-0.07047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.42658"
                                 y3="3.154279"
                                 z3="-0.004187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.436091"
                                 y3="2.885379"
                                 z3="-1.552534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.889105"
                                 y3="-2.550031"
                                 z3="0.573531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.937197"
                                 y3="1.999086"
                                 z3="-1.6221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.895141"
                                 y3="-0.578735"
                                 z3="-1.656277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.309313"
                                 y3="0.715918"
                                 z3="1.713559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.84833"
                                 y3="-1.832064"
                                 z3="-0.824931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.87305"
                                 y3="0.423816"
                                 z3="-1.913241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.977429"
                                 y3="-1.161316"
                                 z3="-2.937379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.411568"
                                 y3="0.127103"
                                 z3="0.430309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.233285"
                                 y3="-0.808924"
                                 z3="-1.893081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                        </bondArray>
                        <formula concise="C14H15N2PS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">259.20196099999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H15N2PS/c1-15-13-10-6-7-11-14(13)16(2)17(15,18)12-8-4-3-5-9-12/h3-11H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,18,16,17,14,15,12,13,10,11,7,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.4,18.1/rA:33S1P4NNC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s7;s7;s10;s11s14;s12;s13;s16s17;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.087649 0.000000 3.333938 1.779499 0.000000 3.353523 1.779114 2.503732 0.000000 4.291929 2.666362 1.412899 2.363081 0.000000 4.298719 2.666567 2.363405 1.413606 1.432929 0.000000 3.278000 1.867120 2.942643 2.921276 3.880004 3.873721 0.000000 3.817064 2.849380 1.464324 3.941004 2.526471 3.747562 3.722920 0.000000 3.857288 2.850263 3.941855 1.464507 3.748023 2.526261 3.685786 5.348160 0.000000 5.536613 4.041523 2.526850 3.681380 1.407951 2.466259 5.163195 3.066164 4.970909 0.000000 5.545220 4.041274 3.681563 2.527593 2.466759 1.407831 5.154622 4.970044 3.065004 2.862329 0.000000 4.600307 2.836605 3.367495 3.270687 3.968096 3.926183 1.416178 4.214288 4.045382 5.078261 5.014857 0.000000 3.430320 2.850777 4.077432 4.115616 5.176839 5.196502 1.411952 4.560540 4.632771 6.457321 6.489298 2.461200 0.000000 6.552415 5.049031 3.780654 4.222577 2.433600 2.818285 6.174499 4.476587 5.252631 1.419734 2.460896 5.947491 7.531917 0.000000 6.556064 5.049151 4.222652 3.781384 2.819040 2.433449 6.171332 5.252358 4.476418 2.461095 1.419872 5.921377 7.545800 1.411668 0.000000 5.711779 4.155785 4.695411 4.618128 5.318359 5.284500 2.440881 5.352906 5.204031 6.332376 6.277960 1.411819 2.834659 7.169961 7.146841 0.000000 4.824092 4.166486 5.227064 5.249770 6.269975 6.284086 2.438926 5.629076 5.672616 7.480987 7.505703 2.833806 1.413529 8.526937 8.538046 2.452962 0.000000 5.803462 4.682257 5.479909 5.454732 6.329136 6.321028 2.815213 5.967131 5.915030 7.427862 7.415992 2.449814 2.450406 8.370242 8.365531 1.415921 1.414388 0.000000 4.167449 3.541285 2.129217 4.449573 2.789722 4.062841 4.710686 1.107283 5.817968 2.991494 5.134690 5.251863 5.527356 4.337790 5.235089 6.436492 6.663002 7.058655 0.000000 4.807632 3.607342 2.127090 4.573695 2.933374 4.242297 4.067358 1.106292 6.019916 3.169445 5.367676 4.241926 4.924596 4.563124 5.484534 5.214942 5.782183 5.907836 1.801321 0.000000 3.339723 2.831039 2.107288 4.307291 3.414901 4.442640 3.499489 1.103225 5.601113 4.134090 5.763255 4.258255 4.013784 5.529484 6.207213 5.282692 5.088673 5.637367 1.785561 1.794571 0.000000 4.177057 3.527791 4.448752 2.131468 4.075281 2.805124 4.667124 5.812249 1.107409 5.154769 3.017295 5.099686 5.577637 5.261948 4.367342 6.297425 6.690616 7.002579 6.093704 6.570451 6.117734 0.000000 3.414452 2.837102 4.314129 2.108483 4.449260 3.418802 3.437654 5.609458 1.103031 5.771470 4.136237 4.050780 4.081635 6.214124 5.534169 5.086192 5.112209 5.543813 6.146145 6.336995 5.647457 1.786609 0.000000 4.861460 3.620538 4.572831 2.125203 4.226814 2.914266 4.053227 6.020542 1.106268 5.344395 3.137639 4.060448 5.040383 5.453188 4.528625 5.056933 5.871659 5.879213 6.566209 6.548072 6.342725 1.800939 1.792732 0.000000 5.913637 4.549424 2.827856 4.543724 2.180684 3.463000 5.575201 2.811310 5.909315 1.094588 3.956898 5.516567 6.778002 2.188847 3.452926 6.691899 7.761909 7.724826 2.574175 2.688837 3.909592 6.130995 6.623192 6.330965 0.000000 5.926730 4.548340 4.543651 2.828204 3.463230 2.180392 5.560904 5.907636 2.808150 3.956939 1.094633 5.413391 6.831289 3.453078 2.189370 6.601108 7.803717 7.704794 6.111930 6.351970 6.613192 2.599079 3.907315 2.654409 5.051492 0.000000 4.957181 2.949808 3.070278 2.903256 3.301056 3.218881 2.183003 4.079959 3.806589 4.288186 4.164242 1.095805 3.451313 5.019972 4.968764 2.182842 3.929581 3.446187 5.033670 4.039046 4.404505 4.793224 4.109056 3.712550 4.814413 4.618782 0.000000 2.803654 2.955784 4.316630 4.394636 5.500773 5.537262 2.168081 4.678760 4.832162 6.804230 6.862882 3.445139 1.096717 7.918370 7.943561 3.931091 2.196575 3.454369 5.516101 5.221313 3.965927 5.639882 4.148060 5.422359 7.098343 7.196668 4.342827 0.000000 7.534954 6.078723 4.690096 5.317117 3.424871 3.913519 7.170534 5.168242 6.333034 2.176945 3.450824 6.886209 8.520618 1.095257 2.176012 8.051095 9.483242 9.276737 4.905414 5.124330 6.256109 6.298020 7.304924 6.500118 2.511919 4.354953 5.937123 8.915340 0.000000 7.540343 6.078768 5.317208 4.690949 3.914285 3.424781 7.165659 6.332555 5.167828 3.451072 2.177124 6.846226 8.542321 2.176248 1.095263 8.014646 9.500949 9.269257 6.269163 6.533406 7.297313 4.937421 6.259872 5.086847 4.354749 2.512721 5.860305 8.954891 2.504801 0.000000 6.708119 5.011985 5.335394 5.228694 5.760760 5.710081 3.435042 6.001478 5.793465 6.619343 6.534126 2.175415 3.930051 7.327222 7.289972 1.095394 3.445319 2.181609 7.068592 5.715198 6.065550 6.875578 5.808167 5.472263 6.976478 6.833806 2.513274 5.026468 8.133563 8.074128 0.000000 5.329617 5.027156 6.149348 6.195846 7.261945 7.287453 3.432218 6.433281 6.526842 8.482019 8.526480 3.929178 2.176394 9.563185 9.583050 3.445643 1.095373 2.180369 7.430724 6.611929 5.763078 7.505043 5.848306 6.762756 8.722885 8.798783 5.024953 2.532372 10.520431 10.552423 4.350445 0.000000 6.847929 5.778058 6.529507 6.503664 7.353643 7.345118 3.911025 6.954142 6.899310 8.399897 8.387155 3.441234 3.442693 9.315401 9.310243 2.179720 2.179501 1.095811 8.054203 6.807192 6.608523 7.995387 6.509940 6.775373 8.665382 8.643791 4.350696 4.362873 10.189540 10.181261 2.510702 2.511189 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5597075 0.2509657 0.2303221</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= 218 218 218 218 218 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 10731 NPrTT= 53071 LenC2= 9700 LenP2D= 30546.</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= 226 RedAO= T EigKep= 6.48D-04 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 217 218 218 218 220 MxSgAt= 33 MxSgA2= 33.</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">-1389.88451309709</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.95757513810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073062041012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1390.14298431535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.185409177249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.28131951011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.861664805246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1390.12643031320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.845110803090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1390.23119138410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.104761070899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1390.23212450055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000933116453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1390.23220249319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077992640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1390.23221026615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007772960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1390.23243510795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000224841805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1390.23243568598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000578025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1390.23243579609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1390.23243613226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000336160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1390.23243615451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1390.23243615558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1390.23243615606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1390.23243615606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1390.23243615608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-1390.23243616</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.385514594344e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.405560449945e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.061675579524e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=335022710.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174556 IEndB=      174556 NGot=   402653184 MDV=    73478903</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73478903 LenY=    73427386</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  25651 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">7.89998493e-02 -3.61676133e-01 -7.66618345e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">16 15 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012061684 0.030821529 0.064799085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014946787 -0.019041788 -0.040491096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019629517 0.008402475 0.002263206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019396400 -0.004014860 0.008140022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007224825 0.000152990 -0.005458772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007195757 -0.004179513 -0.003427933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007946809 0.003781996 0.008193614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006894428 -0.011593487 -0.000047306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006726597 0.007427512 -0.009024037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000387999 -0.005014376 0.004006610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000625404 0.006194182 -0.001376132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005907485 -0.005099431 -0.010696566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009299956 0.004171789 0.008728987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008793666 -0.008346738 -0.000155258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008950285 0.004976187 -0.006435227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002816318 -0.003481802 -0.007381022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007611361 0.001741510 0.003468832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010353399 -0.002504418 -0.005540007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000590548 0.004873253 -0.001777355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000985091 0.000831298 -0.001800342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001381475 0.001840829 -0.001591727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000514405 -0.004405636 0.002602551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001344470 -0.002384801 0.000378078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001038885 -0.001889111 -0.000478151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000020289 -0.003943834 0.001359696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000059763 0.003595072 -0.002218828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001676460 0.000864815 0.001925555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005152719 0.000040101 0.000157483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003187219 -0.002730998 -0.000861279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003236068 0.001026379 -0.002625889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000431670 -0.002034195 -0.004329560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004271329 0.000882970 0.001786971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003398291 -0.000959896 -0.002094200</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.064799085</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010239707</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">-1390.25986305181</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1390.25992843559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065383778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1390.25992817002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000265565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1390.26010811755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000179947531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1390.26010775213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000365419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1390.26010848296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000730827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1390.26010889997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000417010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1390.26010894150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1390.26010894217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1390.26010894227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1390.26010894226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-1390.26010894</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.384674873549e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.353309164347e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.035900800783e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=335022710.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174556 IEndB=      174556 NGot=   402653184 MDV=    73478903</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73478903 LenY=    73427386</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  25651 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <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="226">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="226">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="226">-88.042172 -76.467852 -14.034836 -14.034343 -9.945957 -9.945717 -9.937111 -9.935311 -9.934521 -9.928064 -9.926196 -9.924806 -9.924636 -9.923556 -9.902051 -9.901858 -9.896434 -9.896120 -7.642756 -6.439683 -5.668481 -5.656936 -5.654467 -4.656421 -4.656330 -4.653913 -0.903003 -0.837339 -0.796013 -0.764590 -0.711961 -0.693322 -0.690202 -0.673751 -0.667845 -0.622495 -0.619071 -0.570871 -0.561276 -0.538553 -0.537747 -0.526274 -0.484148 -0.466353 -0.456531 -0.434207 -0.422080 -0.412967 -0.411951 -0.406035 -0.397441 -0.396975 -0.390803 -0.390468 -0.378387 -0.360953 -0.349058 -0.342963 -0.341417 -0.337492 -0.320352 -0.317319 -0.313421 -0.306550 -0.262690 -0.261666 -0.250357 -0.243963 -0.208175 -0.195654 -0.194800 -0.164075 -0.079274 -0.054825 -0.039071 -0.020958 -0.017074 -0.004893 0.033825 0.056656 0.082756 0.087075 0.089203 0.096937 0.107359 0.114145 0.115253 0.116389 0.120338 0.131606 0.132029 0.139645 0.142951 0.148490 0.158037 0.165348 0.167671 0.173693 0.175774 0.195847 0.206561 0.215096 0.220896 0.222246 0.225260 0.234023 0.245112 0.250107 0.258952 0.263903 0.277606 0.285955 0.287201 0.295492 0.306021 0.318797 0.327315 0.332278 0.341345 0.344133 0.347129 0.355082 0.359892 0.361461 0.368836 0.376143 0.382877 0.386290 0.389728 0.394836 0.401666 0.412997 0.418283 0.420114 0.425030 0.427579 0.430691 0.449656 0.450853 0.453008 0.464252 0.482815 0.489756 0.499853 0.515844 0.521905 0.526254 0.551947 0.571425 0.590089 0.598347 0.602899 0.606881 0.612543 0.627127 0.628106 0.633682 0.660334 0.665872 0.683286 0.690278 0.699484 0.720638 0.731729 0.748713 0.805271 0.820650 0.832395 0.880820 0.885605 0.896022 0.921568 0.927870 0.944874 0.952613 0.964063 0.988222 0.996524 1.022709 1.024536 1.037085 1.044771 1.078841 1.085782 1.093650 1.103147 1.105829 1.154095 1.155350 1.166101 1.189078 1.191054 1.261449 1.301781 1.312864 1.340524 1.451044 1.471702 1.490477 1.495499 4.705979 4.735941 4.814937 5.151076 5.173484 5.247692 6.416147 7.326879 22.290699 22.302644 22.529314 22.537372 22.538325 22.543240 22.569865 22.595107 22.626630 22.660698 22.677961 22.683089 22.758599 22.780162 31.540695 31.555093 166.815086 191.523117</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="226">121.096343 106.132484 22.046398 22.046422 15.955757 15.953956 15.954205 15.958192 15.958172 15.954824 15.956186 15.955722 15.954844 15.955892 15.955031 15.955396 15.956077 15.956649 18.393020 15.605935 17.449484 17.467770 17.470560 14.672443 14.668371 14.674701 1.785864 1.942612 1.502226 1.565054 1.711519 1.611809 1.541078 1.640617 1.866581 1.623739 1.891710 1.697631 1.544288 1.638173 1.562616 1.577274 1.054420 1.256071 1.522159 1.476080 1.351024 1.209164 1.499680 1.418921 1.036624 1.233613 1.191490 1.263414 1.436165 1.308014 1.094037 1.458375 1.194798 1.346503 1.403585 1.438746 1.526449 1.420465 1.346784 1.270532 1.208962 1.150336 1.572509 1.662430 1.565866 1.612600 1.568855 1.391662 2.621842 1.767796 1.609523 1.907111 2.230529 2.006544 1.555175 1.156005 1.421715 1.361278 1.307073 1.532055 1.515032 1.322724 1.208305 1.073776 1.254261 1.287326 1.097783 1.343707 1.288013 0.966237 1.461039 1.573824 1.174922 1.177886 0.955827 1.533611 1.358139 1.217081 1.357771 1.522565 1.303374 1.503131 1.280201 1.267251 1.623963 1.856278 1.605282 1.454644 1.551469 1.457877 1.536920 2.093841 1.765969 1.674046 1.677543 1.711958 1.751215 1.524082 1.763141 1.435105 1.633303 2.082554 2.051849 1.613725 1.852531 1.924930 1.852651 2.096623 1.671502 2.162847 2.322554 1.990322 2.231486 1.912477 1.731344 2.005913 1.932470 2.266466 2.557622 2.455912 1.641306 2.415181 2.255742 2.062149 2.551163 2.577162 2.302214 2.774197 2.766026 3.217984 2.022077 2.469448 2.064101 2.247388 2.346718 2.582591 2.887149 2.546767 2.626111 2.463499 2.722262 2.766805 3.074505 2.830894 2.883362 2.922923 2.963687 2.870128 2.999857 2.961575 2.960860 2.995131 2.950565 2.723700 2.758176 2.853659 2.586006 2.607675 2.686776 2.772416 2.662547 2.813141 2.829987 2.629372 2.633955 2.564048 2.737367 2.763705 2.760842 2.715978 3.182074 2.981175 4.010024 4.107900 11.835786 11.480789 11.596369 13.840830 13.843043 13.608878 25.544475 29.548651 57.409814 57.409054 57.397923 57.406161 57.392253 57.403401 57.406428 57.405760 57.393970 57.395847 57.397157 57.397407 57.381827 57.381614 80.071740 80.069258 431.639479 495.002635</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.384674873549D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5774.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-21T17:01:14.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">S P N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.170816 0.350764 -0.472681 -0.472754 0.375707 0.375697 0.201738 -0.636807 -0.636851 -0.370686 -0.370951 -0.284014 -0.363447 -0.246914 -0.246882 -0.234068 -0.214815 -0.230414 0.251221 0.234171 0.246952 0.251250 0.246969 0.234167 0.235565 0.235607 0.265371 0.278701 0.228556 0.228543 0.238095 0.237002 0.236026</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-9.94572 -9.93711 -9.93531 -9.93452 -9.92806 -9.92620 -9.92481 -9.92464 -9.92356 -9.90205 -9.90186 -9.89643 -9.89612 -7.64276 -6.43968 -5.66848 -5.65694 -5.65447 -4.65642 -4.65633 -4.65391 -0.90300 -0.83734 -0.79601 -0.76459 -0.71196 -0.69332 -0.69020 -0.67375 -0.66785 -0.62249 -0.61907 -0.57087 -0.56128 -0.53855 -0.53775 -0.52627 -0.48415 -0.46635 -0.45653 -0.43421 -0.42208 -0.41297 -0.41195 -0.40604 -0.39744 -0.39697 -0.39080 -0.39047 -0.37839 -0.36095 -0.34906 -0.34296 -0.34142 -0.33749 -0.32035 -0.31732 -0.31342 -0.30655 -0.26269 -0.26167 -0.25036 -0.24396 -0.20817 -0.19565 -0.19480 -0.16408</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <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">13  C  1S</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">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</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">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="226">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="226">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  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  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="226">0.74112 1.22725 0.97863 1.00926 1.07436 0.91050 1.80565 1.79904 1.78874 0.21071 0.21212 0.21342 0.77823 0.68780 0.56174 0.92606 0.79073 0.49095 0.74226 1.22726 0.95529 1.02528 0.98130 0.61884 1.83036 1.82781 1.83137 0.16531 0.16687 0.16378 0.56970 0.52322 0.59356 0.35796 0.43945 0.43772 1.15918 0.83108 0.79674 0.84584 1.00615 0.97636 1.09021 0.24753 0.27806 0.31613 1.15918 0.83107 0.79631 0.85005 1.00735 0.97255 1.09250 0.25210 0.19504 0.40310 1.17434 0.81399 0.76293 0.29933 0.84317 0.91720 0.82977 -0.08326 -0.03732 0.11146 1.17434 0.81399 0.76267 0.30060 0.84560 0.87256 0.87207 -0.08912 -0.02044 0.09719 1.17440 0.81398 0.74027 0.57398 0.88977 0.81629 0.89087 -0.11060 0.19767 -0.09499 1.17425 0.81442 0.73376 0.70425 0.96530 0.83913 0.88317 0.22025 0.12817 0.16223 1.17425 0.81442 0.73378 0.70381 0.96564 0.77348 0.94821 0.22148 0.09169 0.19726 1.17432 0.81413 0.74666 0.52385 0.87913 0.90790 0.84654 0.06384 0.17053 0.21303 1.17432 0.81413 0.74654 0.52440 0.87862 0.91744 0.83764 0.06430 0.16922 0.21514 1.17441 0.81403 0.75680 0.55297 0.95030 0.76679 0.88841 0.16033 0.18205 0.04245 1.17442 0.81401 0.75625 0.56113 0.90288 0.76474 0.93334 -0.02402 0.21999 0.22826 1.17439 0.81418 0.75098 0.53016 0.89248 0.89837 0.81859 0.13033 0.07121 0.16063 1.17439 0.81418 0.75092 0.52995 0.89287 0.88747 0.82924 0.13314 0.01878 0.21067 1.17442 0.81414 0.75619 0.52399 0.90866 0.77883 0.91557 -0.05342 0.23346 0.17201 1.17442 0.81414 0.75716 0.52047 0.93562 0.77482 0.89289 0.12392 0.20478 0.01526 1.17445 0.81415 0.75911 0.53096 0.93306 0.76453 0.89627 0.08991 0.20956 0.05184 0.50960 0.24949 0.51058 0.25416 0.50836 0.24659 0.50959 0.24849 0.50869 0.24679 0.51055 0.25470 0.51548 0.25018 0.51555 0.25000 0.51318 0.21387 0.50656 0.20961 0.51600 0.26273 0.51599 0.26276 0.51491 0.24891 0.51468 0.24976 0.51503 0.25016</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">S P N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.206318 0.542652 -0.547282 -0.559241 0.368396 0.370547 0.108365 -0.624918 -0.624017 -0.339913 -0.341726 -0.288531 -0.330998 -0.241308 -0.241606 -0.223848 -0.213476 -0.223840 0.240902 0.235265 0.245052 0.241919 0.244527 0.234751 0.234340 0.234456 0.272952 0.283827 0.221272 0.221246 0.236180 0.235563 0.234812</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">6.35856700e-01 -5.83552985e-01 -1.26042691e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.6162 -1.4832 -3.2037</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8827</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-110.1976 -114.6216 -127.2240</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.3581 -2.2640 -9.0897</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.1501 2.7261 -9.8763 -1.3581 -2.2640 -9.0897</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">27.0159 -39.2781 -114.9225 -35.9335 -27.2458 -50.3983 -5.1775 -38.3405 -31.1926 15.9177</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4111.1343 -1160.1867 -1619.9458 -53.8442 -50.9140 -60.4618 -132.9864 -157.7545 -123.3970 -970.5384 -979.5389 -467.3160 -9.3024 -39.1707 -63.5254</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">-1390.2601089</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.708E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.268E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.3159347,2.0268211,-7.3427557,-1.0097257,-1.6832157,-6.7579355</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H15N2P1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6358567 -0.583553 -1.2604269</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="0.85715808"
                        y3="1.3955551"
                        z3="2.89063246">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000003016 0.000012073 0.000028601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000030203 -0.000032453 -0.000074656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000028672 0.000024870 0.000027306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000035091 0.000000457 0.000010094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000017403 0.000010995 -0.000013954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000010429 -0.000011469 0.000004210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000013493 0.000010207 0.000011704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000004164 -0.000002142 -0.000002763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000012274 -0.000009942 -0.000008675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000008304 -0.000008941 0.000005325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000655 0.000000184 -0.000007987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000002742 -0.000001234 0.000010773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000006069 0.000011775 -0.000001831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000168 -0.000003541 -0.000000044</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000003978 -0.000009674 -0.000005267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001468 -0.000003568 0.000001555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000323 0.000003863 -0.000000127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003329 0.000004633 0.000010292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001216 0.000006276 0.000004271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004606 0.000003088 0.000007208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000006409 0.000010468 0.000011261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003655 0.000005432 -0.000006442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000005294 0.000001229 -0.000013298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003536 -0.000005166 -0.000007033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002670 -0.000001262 0.000001339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001183 -0.000007324 -0.000005403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001646 -0.000003887 -0.000001921</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000003975 0.000005286 0.000003087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002730 -0.000006671 0.000000127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001078 -0.000010086 -0.000005517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000002985 -0.000003037 0.000005943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001293 0.000008275 0.000004730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000002312 0.000001283 0.000007092</array>
                     </property>
                  </atom>
                  <atom elementType="P"
                        id="a2"
                        x3="0.43728066"
                        y3="0.51777549"
                        z3="1.04361166"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.62368802"
                        y3="-0.90989217"
                        z3="0.99138244"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.6406202"
                        y3="1.33886252"
                        z3="-0.10929446"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.80200736"
                        y3="-0.68861335"
                        z3="0.24379808"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.81503528"
                        y3="0.60064543"
                        z3="-0.38144425"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.99501892"
                        y3="0.09719858"
                        z3="0.10408877"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.46221759"
                        y3="-2.0465966"
                        z3="1.90026968"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.49700169"
                        y3="2.75454067"
                        z3="-0.45572032"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.89295832"
                        y3="-1.56598124"
                        z3="0.09420459"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.92025652"
                        y3="1.01126983"
                        z3="-1.15076886"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.88281055"
                        y3="-0.42967666"
                        z3="-1.20563348"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.25890711"
                        y3="0.30081846"
                        z3="0.6996854"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.99838052"
                        y3="-1.15352831"
                        z3="-0.69546002"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.01230163"
                        y3="0.11772915"
                        z3="-1.30906965"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.05444225"
                        y3="-0.75487222"
                        z3="-1.92310039"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.42731404"
                        y3="-0.02823404"
                        z3="-0.02461673"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.32607041"
                        y3="-0.55538449"
                        z3="-1.33318686"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.33102032"
                        y3="-2.13763577"
                        z3="2.58068761"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.34837501"
                        y3="-2.99087309"
                        z3="1.33523578"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.43725686"
                        y3="-1.89701654"
                        z3="2.52129874"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.34813705"
                        y3="3.34910301"
                        z3="-0.07046964"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.4265801"
                        y3="3.15427877"
                        z3="-0.00418675"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.43609101"
                        y3="2.88537909"
                        z3="-1.55253409"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.88910504"
                        y3="-2.55003114"
                        z3="0.57353067"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.93719695"
                        y3="1.99908614"
                        z3="-1.62209978"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.89514146"
                        y3="-0.57873475"
                        z3="-1.65627684"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.30931315"
                        y3="0.71591778"
                        z3="1.71355884"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.84833005"
                        y3="-1.83206411"
                        z3="-0.82493127"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.87305036"
                        y3="0.42381625"
                        z3="-1.91324121"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.97742939"
                        y3="-1.16131638"
                        z3="-2.93737887"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.41156784"
                        y3="0.12710294"
                        z3="0.43030862"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.2332851"
                        y3="-0.80892437"
                        z3="-1.89308085"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">259.20196099999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H15N2PS/c1-15-13-10-6-7-11-14(13)16(2)17(15,18)12-8-4-3-5-9-12/h3-11H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,18,16,17,14,15,12,13,10,11,7,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.4,18.1/rA:33S1P4NNC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s7;s7;s10;s11s14;s12;s13;s16s17;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2071</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000258928</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H15N2PS)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.85716"
                        y3="1.39556"
                        z3="2.89063"/>
                  <atom elementType="P"
                        id="a2"
                        x3="0.43728"
                        y3="0.51778"
                        z3="1.04361"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.62369"
                        y3="-0.90989"
                        z3="0.99138"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.64062"
                        y3="1.33886"
                        z3="-0.10929"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.80201"
                        y3="-0.68861"
                        z3="0.2438"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.81504"
                        y3="0.60065"
                        z3="-0.38144"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.99502"
                        y3="0.0972"
                        z3="0.10409"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.46222"
                        y3="-2.0466"
                        z3="1.90027"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.4970"
                        y3="2.75454"
                        z3="-0.45572"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.89296"
                        y3="-1.56598"
                        z3="0.09421"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.92026"
                        y3="1.01127"
                        z3="-1.15077"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.88281"
                        y3="-0.42968"
                        z3="-1.20563"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.25891"
                        y3="0.30082"
                        z3="0.69969"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.99838"
                        y3="-1.15353"
                        z3="-0.69546"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.0123"
                        y3="0.11773"
                        z3="-1.30907"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.05444"
                        y3="-0.75487"
                        z3="-1.9231"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.42731"
                        y3="-0.02823"
                        z3="-0.02462"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.32607"
                        y3="-0.55538"
                        z3="-1.33319"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.33102"
                        y3="-2.13764"
                        z3="2.58069"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.34838"
                        y3="-2.99087"
                        z3="1.33524"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.43726"
                        y3="-1.89702"
                        z3="2.5213"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.34814"
                        y3="3.3491"
                        z3="-0.07047"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.42658"
                        y3="3.15428"
                        z3="-0.00419"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.43609"
                        y3="2.88538"
                        z3="-1.55253"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.88911"
                        y3="-2.55003"
                        z3="0.57353"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.9372"
                        y3="1.99909"
                        z3="-1.6221"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.89514"
                        y3="-0.57874"
                        z3="-1.65628"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.30931"
                        y3="0.71592"
                        z3="1.71356"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.84833"
                        y3="-1.83206"
                        z3="-0.82493"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.87305"
                        y3="0.42382"
                        z3="-1.91324"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.97743"
                        y3="-1.16132"
                        z3="-2.93738"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.41157"
                        y3="0.1271"
                        z3="0.43031"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.23329"
                        y3="-0.80892"
                        z3="-1.89308"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
               </bondArray>
               <formula concise="C14H15N2PS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">259.20196099999987</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/C14H15N2PS/c1-15-13-10-6-7-11-14(13)16(2)17(15,18)12-8-4-3-5-9-12/h3-11H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,18,16,17,14,15,12,13,10,11,7,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.4,18.1/rA:33S1P4NNC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s7;s7;s10;s11s14;s12;s13;s16s17;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/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-11650.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=000258928-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000258928</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">32 31 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">31.9720718 30.9737634 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000220 0.000054 0.147063 0.030051</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">-3.108997e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1542.4734207215</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">516</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">72</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">72</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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="0.857158"
                                 y3="1.395555"
                                 z3="2.890632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="0.437281"
                                 y3="0.517775"
                                 z3="1.043612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.623688"
                                 y3="-0.909892"
                                 z3="0.991382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.64062"
                                 y3="1.338863"
                                 z3="-0.109294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.802007"
                                 y3="-0.688613"
                                 z3="0.243798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.815035"
                                 y3="0.600645"
                                 z3="-0.381444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.995019"
                                 y3="0.097199"
                                 z3="0.104089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.462218"
                                 y3="-2.046597"
                                 z3="1.90027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.497002"
                                 y3="2.754541"
                                 z3="-0.45572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.892958"
                                 y3="-1.565981"
                                 z3="0.094205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.920257"
                                 y3="1.01127"
                                 z3="-1.150769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.882811"
                                 y3="-0.429677"
                                 z3="-1.205633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.258907"
                                 y3="0.300818"
                                 z3="0.699685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.998381"
                                 y3="-1.153528"
                                 z3="-0.69546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.012302"
                                 y3="0.117729"
                                 z3="-1.30907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.054442"
                                 y3="-0.754872"
                                 z3="-1.9231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.427314"
                                 y3="-0.028234"
                                 z3="-0.024617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.32607"
                                 y3="-0.555384"
                                 z3="-1.333187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.33102"
                                 y3="-2.137636"
                                 z3="2.580688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.348375"
                                 y3="-2.990873"
                                 z3="1.335236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.437257"
                                 y3="-1.897017"
                                 z3="2.521299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.348137"
                                 y3="3.349103"
                                 z3="-0.07047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.42658"
                                 y3="3.154279"
                                 z3="-0.004187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.436091"
                                 y3="2.885379"
                                 z3="-1.552534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.889105"
                                 y3="-2.550031"
                                 z3="0.573531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.937197"
                                 y3="1.999086"
                                 z3="-1.6221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.895141"
                                 y3="-0.578735"
                                 z3="-1.656277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.309313"
                                 y3="0.715918"
                                 z3="1.713559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.84833"
                                 y3="-1.832064"
                                 z3="-0.824931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.87305"
                                 y3="0.423816"
                                 z3="-1.913241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.977429"
                                 y3="-1.161316"
                                 z3="-2.937379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.411568"
                                 y3="0.127103"
                                 z3="0.430309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.233285"
                                 y3="-0.808924"
                                 z3="-1.893081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                        </bondArray>
                        <formula concise="C14H15N2PS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">259.20196099999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H15N2PS/c1-15-13-10-6-7-11-14(13)16(2)17(15,18)12-8-4-3-5-9-12/h3-11H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,18,16,17,14,15,12,13,10,11,7,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.4,18.1/rA:33S1P4NNC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s7;s7;s10;s11s14;s12;s13;s16s17;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.087649 0.000000 3.333938 1.779499 0.000000 3.353522 1.779114 2.503732 0.000000 4.291928 2.666362 1.412898 2.363081 0.000000 4.298718 2.666567 2.363405 1.413606 1.432928 0.000000 3.277999 1.867120 2.942643 2.921276 3.880003 3.873721 0.000000 3.817064 2.849380 1.464325 3.941004 2.526471 3.747562 3.722921 0.000000 3.857287 2.850264 3.941855 1.464507 3.748023 2.526261 3.685786 5.348161 0.000000 5.536612 4.041523 2.526849 3.681380 1.407951 2.466258 5.163195 3.066164 4.970909 0.000000 5.545220 4.041275 3.681563 2.527594 2.466759 1.407831 5.154622 4.970045 3.065004 2.862329 0.000000 4.600307 2.836605 3.367494 3.270688 3.968095 3.926183 1.416178 4.214288 4.045383 5.078261 5.014858 0.000000 3.430320 2.850777 4.077432 4.115616 5.176839 5.196501 1.411952 4.560541 4.632771 6.457320 6.489298 2.461199 0.000000 6.552415 5.049032 3.780654 4.222578 2.433600 2.818285 6.174499 4.476587 5.252631 1.419735 2.460896 5.947492 7.531917 0.000000 6.556064 5.049152 4.222652 3.781385 2.819041 2.433450 6.171333 5.252358 4.476418 2.461096 1.419872 5.921377 7.545800 1.411668 0.000000 5.711778 4.155784 4.695410 4.618128 5.318358 5.284500 2.440880 5.352907 5.204031 6.332376 6.277960 1.411818 2.834658 7.169961 7.146841 0.000000 4.824092 4.166486 5.227064 5.249769 6.269975 6.284086 2.438926 5.629077 5.672616 7.480987 7.505704 2.833805 1.413529 8.526937 8.538047 2.452961 0.000000 5.803461 4.682256 5.479909 5.454731 6.329136 6.321027 2.815213 5.967132 5.915030 7.427861 7.415992 2.449814 2.450406 8.370242 8.365531 1.415920 1.414388 0.000000 4.167448 3.541285 2.129218 4.449573 2.789722 4.062841 4.710686 1.107282 5.817968 2.991494 5.134691 5.251863 5.527356 4.337791 5.235089 6.436491 6.663002 7.058655 0.000000 4.807631 3.607341 2.127091 4.573695 2.933374 4.242297 4.067359 1.106291 6.019917 3.169444 5.367676 4.241925 4.924595 4.563125 5.484535 5.214942 5.782183 5.907836 1.801320 0.000000 3.339724 2.831039 2.107289 4.307291 3.414902 4.442640 3.499489 1.103225 5.601114 4.134090 5.763256 4.258255 4.013784 5.529484 6.207214 5.282692 5.088673 5.637367 1.785561 1.794571 0.000000 4.177056 3.527792 4.448752 2.131467 4.075281 2.805124 4.667124 5.812250 1.107408 5.154769 3.017295 5.099686 5.577637 5.261948 4.367343 6.297424 6.690616 7.002578 6.093705 6.570451 6.117734 0.000000 3.414452 2.837103 4.314129 2.108483 4.449260 3.418802 3.437654 5.609459 1.103030 5.771470 4.136237 4.050780 4.081636 6.214124 5.534169 5.086192 5.112209 5.543813 6.146145 6.336995 5.647458 1.786609 0.000000 4.861460 3.620539 4.572831 2.125202 4.226814 2.914266 4.053226 6.020542 1.106268 5.344394 3.137639 4.060449 5.040383 5.453188 4.528625 5.056933 5.871659 5.879213 6.566209 6.548072 6.342725 1.800939 1.792732 0.000000 5.913636 4.549423 2.827856 4.543724 2.180684 3.462999 5.575201 2.811310 5.909315 1.094588 3.956899 5.516567 6.778002 2.188847 3.452927 6.691899 7.761909 7.724826 2.574175 2.688837 3.909592 6.130995 6.623192 6.330965 0.000000 5.926730 4.548341 4.543651 2.828205 3.463229 2.180393 5.560904 5.907636 2.808150 3.956939 1.094633 5.413392 6.831289 3.453078 2.189370 6.601108 7.803717 7.704793 6.111931 6.351970 6.613192 2.599079 3.907315 2.654409 5.051492 0.000000 4.957181 2.949809 3.070278 2.903257 3.301055 3.218880 2.183004 4.079959 3.806590 4.288186 4.164243 1.095806 3.451313 5.019972 4.968764 2.182842 3.929582 3.446187 5.033670 4.039046 4.404505 4.793223 4.109056 3.712550 4.814413 4.618782 0.000000 2.803653 2.955784 4.316630 4.394636 5.500772 5.537262 2.168081 4.678760 4.832162 6.804229 6.862882 3.445138 1.096717 7.918371 7.943561 3.931090 2.196576 3.454369 5.516101 5.221313 3.965927 5.639881 4.148060 5.422359 7.098343 7.196668 4.342827 0.000000 7.534954 6.078724 4.690095 5.317117 3.424872 3.913519 7.170534 5.168242 6.333034 2.176945 3.450824 6.886210 8.520618 1.095257 2.176012 8.051095 9.483242 9.276737 4.905414 5.124330 6.256109 6.298020 7.304924 6.500118 2.511919 4.354953 5.937123 8.915340 0.000000 7.540342 6.078768 5.317207 4.690949 3.914284 3.424781 7.165659 6.332554 5.167828 3.451072 2.177123 6.846226 8.542320 2.176247 1.095262 8.014645 9.500948 9.269256 6.269163 6.533406 7.297313 4.937420 6.259872 5.086846 4.354749 2.512721 5.860304 8.954891 2.504800 0.000000 6.708118 5.011984 5.335393 5.228694 5.760759 5.710081 3.435043 6.001478 5.793465 6.619343 6.534126 2.175415 3.930051 7.327222 7.289972 1.095395 3.445319 2.181609 7.068592 5.715198 6.065550 6.875578 5.808167 5.472262 6.976478 6.833806 2.513274 5.026468 8.133563 8.074127 0.000000 5.329616 5.027156 6.149348 6.195846 7.261945 7.287453 3.432218 6.433282 6.526843 8.482019 8.526480 3.929178 2.176394 9.563185 9.583050 3.445643 1.095374 2.180370 7.430724 6.611929 5.763078 7.505043 5.848306 6.762756 8.722885 8.798783 5.024954 2.532372 10.520431 10.552423 4.350446 0.000000 6.847929 5.778058 6.529506 6.503664 7.353643 7.345117 3.911025 6.954143 6.899310 8.399897 8.387156 3.441234 3.442692 9.315402 9.310243 2.179720 2.179501 1.095812 8.054203 6.807192 6.608523 7.995387 6.509939 6.775372 8.665382 8.643791 4.350696 4.362873 10.189540 10.181260 2.510702 2.511189 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H15N2PS</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="-0.971795"
                                 y3="2.88294"
                                 z3="0.227766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-0.40329"
                                 y3="0.880297"
                                 z3="0.071246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.717221"
                                 y3="0.40342"
                                 z3="-1.226313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.708326"
                                 y3="0.173004"
                                 z3="1.266778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.928997"
                                 y3="-0.130634"
                                 z3="-0.733701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.926853"
                                 y3="-0.257089"
                                 z3="0.693635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.881633"
                                 y3="-0.256946"
                                 z3="-0.014281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.547592"
                                 y3="0.837641"
                                 z3="-2.614451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.527608"
                                 y3="0.339981"
                                 z3="2.710468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.062544"
                                 y3="-0.501629"
                                 z3="-1.481873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.05921"
                                 y3="-0.749758"
                                 z3="1.369679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.667489"
                                 y3="-1.65662"
                                 z3="-0.039125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.18705"
                                 y3="0.279382"
                                 z3="-0.05724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.196273"
                                 y3="-1.012608"
                                 z3="-0.796886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.195053"
                                 y3="-1.134513"
                                 z3="0.609507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.778372"
                                 y3="-2.525204"
                                 z3="-0.107891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.294139"
                                 y3="-0.596708"
                                 z3="-0.127126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.090988"
                                 y3="-1.996194"
                                 z3="-0.152822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.376028"
                                 y3="1.502701"
                                 z3="-2.926643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.507928"
                                 y3="-0.031342"
                                 z3="-3.297953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.393732"
                                 y3="1.404864"
                                 z3="-2.710752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.328085"
                                 y3="0.970831"
                                 z3="3.143617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.437737"
                                 y3="0.835813"
                                 z3="2.907791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.528746"
                                 y3="-0.64111"
                                 z3="3.221632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.070126"
                                 y3="-0.402714"
                                 z3="-2.571956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.064032"
                                 y3="-0.838942"
                                 z3="2.460662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.64869"
                                 y3="-2.058388"
                                 z3="-0.001408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.316767"
                                 y3="1.368076"
                                 z3="-0.030624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.079993"
                                 y3="-1.311929"
                                 z3="-1.3705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.07781"
                                 y3="-1.527732"
                                 z3="1.124985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.622455"
                                 y3="-3.609297"
                                 z3="-0.125821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.310054"
                                 y3="-0.18848"
                                 z3="-0.160439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.950826"
                                 y3="-2.673422"
                                 z3="-0.206146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                        </bondArray>
                        <formula concise="C14H15N2PS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">259.20196099999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H15N2PS/c1-15-13-10-6-7-11-14(13)16(2)17(15,18)12-8-4-3-5-9-12/h3-11H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,18,16,17,14,15,12,13,10,11,7,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.4,18.1/rA:33S1P4NNC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s7;s7;s10;s11s14;s12;s13;s16s17;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5597076 0.2509657 0.2303221</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= 10731 NPrTT= 53071 LenC2= 9700 LenP2D= 30546.</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= 226 RedAO= T EigKep= 6.48D-04 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 218 218 218 218 218 MxSgAt= 33 MxSgA2= 33.</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">-1389.89991385040</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.92599694239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026083091982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1390.12482692981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.198829987428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.24796745514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.876859474674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1390.16588836870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.917920913556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1390.25330980513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087421436430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1390.25959602535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006286220224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1390.25993300069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000336975338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1390.25997118519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038184499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1390.25997568468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004499494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1390.26001825582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042571139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1390.26001887647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000620648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1390.26001872906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000147405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1390.26001894187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000212807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1390.26001894705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1390.26001894759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1390.26001894773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1390.26001894773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1390.26001894778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</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">-1390.26001895</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">1.384675200703e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.353310409467e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.035901769094e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=335023082.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174928 IEndB=      174928 NGot=   402653184 MDV=    73478531</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73478531 LenY=    73427014</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  25651 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 402652624 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=334858022.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 5.47D+02 9.89D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 1.16D+02 1.89D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 6.59D-01 1.48D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 6.82D-04 2.97D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">74 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 1.48D-07 3.53D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 1.73D-11 3.39D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 2.75D-15 6.80D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 487 with 102 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 207.66 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">272.992 -25.835 195.382 -0.840 0.640 154.607</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">481.604 -97.037 437.382 -3.728 4.271 291.713</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">PT2529.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-21T17:11:56.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-88.04214 -76.46784 -14.03482 -14.03434 -9.94596 -9.94572 -9.93709 -9.93531 -9.93452 -9.92805 -9.92619 -9.92480 -9.92462 -9.92354 -9.90205 -9.90186 -9.89643 -9.89612 -7.64273 -6.43967 -5.66846 -5.65691 -5.65444 -4.65641 -4.65632 -4.65390 -0.90300 -0.83734 -0.79600 -0.76459 -0.71195 -0.69331 -0.69020 -0.67375 -0.66784 -0.62249 -0.61907 -0.57086 -0.56127 -0.53855 -0.53775 -0.52627 -0.48414 -0.46635 -0.45653 -0.43420 -0.42207 -0.41296 -0.41195 -0.40603 -0.39744 -0.39697 -0.39080 -0.39047 -0.37838 -0.36095 -0.34905 -0.34296 -0.34141 -0.33749 -0.32034 -0.31732 -0.31341 -0.30655 -0.26269 -0.26166 -0.25035 -0.24395 -0.20815 -0.19564 -0.19479 -0.16407</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="154">-0.07927 -0.05481 -0.03906 -0.02096 -0.01708 -0.00488 0.03384 0.05667 0.08276 0.08711 0.08921 0.09694 0.10737 0.11414 0.11525 0.11641 0.12035 0.13162 0.13204 0.13966 0.14296 0.14850 0.15804 0.16541 0.16768 0.17370 0.17582 0.19589 0.20657 0.21511 0.22095 0.22224 0.22529 0.23404 0.24512 0.25012 0.25896 0.26391 0.27762 0.28596 0.28724 0.29552 0.30604 0.31882 0.32733 0.33227 0.34137 0.34413 0.34714 0.35509 0.35990 0.36146 0.36882 0.37619 0.38290 0.38634 0.38976 0.39489 0.40172 0.41301 0.41828 0.42010 0.42502 0.42759 0.43070 0.44966 0.45085 0.45302 0.46425 0.48281 0.48976 0.49985 0.51586 0.52191 0.52620 0.55195 0.57143 0.59010 0.59835 0.60288 0.60689 0.61256 0.62718 0.62812 0.63376 0.66034 0.66592 0.68331 0.69025 0.69949 0.72063 0.73173 0.74871 0.80529 0.82064 0.83238 0.88081 0.88560 0.89603 0.92157 0.92789 0.94487 0.95260 0.96408 0.98822 0.99654 1.02271 1.02451 1.03711 1.04477 1.07885 1.08578 1.09365 1.10316 1.10583 1.15415 1.15538 1.16609 1.18908 1.19106 1.26145 1.30180 1.31287 1.34055 1.45104 1.47171 1.49052 1.49554 4.70599 4.73595 4.81494 5.15109 5.17353 5.24774 6.41615 7.32690 22.29070 22.30266 22.52932 22.53738 22.53832 22.54325 22.56987 22.59511 22.62665 22.66071 22.67797 22.68309 22.75861 22.78016 31.54070 31.55510 166.81510 191.52314</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">S P N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.206323 0.542334 -0.547443 -0.559241 0.368540 0.370481 0.108678 -0.624704 -0.623948 -0.339986 -0.341636 -0.288704 -0.331002 -0.241325 -0.241577 -0.223941 -0.213446 -0.223852 0.240875 0.235236 0.245011 0.241909 0.244515 0.234763 0.234371 0.234481 0.272985 0.283843 0.221287 0.221246 0.236221 0.235545 0.234807</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">S P N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.206323 0.542334 -0.547443 -0.559241 0.368540 0.370481 0.108678 0.096419 0.097239 -0.105615 -0.107155 -0.015720 -0.047159 -0.020038 -0.020331 0.012280 0.022099 0.010955</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">-5.32080927e-01 -1.42733457e+00 -1.07966102e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.72991645e+02 -2.58352683e+01 1.95381862e+02 -8.40108975e-01 6.39947179e-01 1.54606934e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
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                        <array dataType="xsd:double" id="a1.58" size="3">0.000016091 0.000003872 0.000023312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">0.000045704 -0.000028396 -0.000010216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">-0.000117382 0.000032672 -0.000036406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">-0.000010178 -0.000015079 0.000011378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">0.000011583 -0.000015008 0.000000036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">0.000006523 -0.000013405 0.000012462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">-0.000010072 0.000004075 -0.000004305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">0.000001599 0.000011074 0.000006739</array>
                     </property>
                  </atom>
                  <atom elementType="P"
                        id="a2"
                        x3="0.437281"
                        y3="0.517775"
                        z3="1.043612"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.623688"
                        y3="-0.909892"
                        z3="0.991382"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.64062"
                        y3="1.338863"
                        z3="-0.109294"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.802007"
                        y3="-0.688613"
                        z3="0.243798"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.815035"
                        y3="0.600645"
                        z3="-0.381444"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.995019"
                        y3="0.097199"
                        z3="0.104089"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.462218"
                        y3="-2.046597"
                        z3="1.90027"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.497002"
                        y3="2.754541"
                        z3="-0.45572"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.892958"
                        y3="-1.565981"
                        z3="0.094205"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.920257"
                        y3="1.01127"
                        z3="-1.150769"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.882811"
                        y3="-0.429677"
                        z3="-1.205633"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.258907"
                        y3="0.300818"
                        z3="0.699685"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.998381"
                        y3="-1.153528"
                        z3="-0.69546"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.012302"
                        y3="0.117729"
                        z3="-1.30907"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.054442"
                        y3="-0.754872"
                        z3="-1.9231"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.427314"
                        y3="-0.028234"
                        z3="-0.024617"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.32607"
                        y3="-0.555384"
                        z3="-1.333187"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.33102"
                        y3="-2.137636"
                        z3="2.580688"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.348375"
                        y3="-2.990873"
                        z3="1.335236"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.437257"
                        y3="-1.897017"
                        z3="2.521299"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.348137"
                        y3="3.349103"
                        z3="-0.07047"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.42658"
                        y3="3.154279"
                        z3="-0.004187"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.436091"
                        y3="2.885379"
                        z3="-1.552534"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.889105"
                        y3="-2.550031"
                        z3="0.573531"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.937197"
                        y3="1.999086"
                        z3="-1.6221"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.895141"
                        y3="-0.578735"
                        z3="-1.656277"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.309313"
                        y3="0.715918"
                        z3="1.713559"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.84833"
                        y3="-1.832064"
                        z3="-0.824931"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.87305"
                        y3="0.423816"
                        z3="-1.913241"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.977429"
                        y3="-1.161316"
                        z3="-2.937379"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.411568"
                        y3="0.127103"
                        z3="0.430309"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.233285"
                        y3="-0.808924"
                        z3="-1.893081"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">259.20196099999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H15N2PS/c1-15-13-10-6-7-11-14(13)16(2)17(15,18)12-8-4-3-5-9-12/h3-11H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,18,16,17,14,15,12,13,10,11,7,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.4,18.1/rA:33S1P4NNC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s7;s7;s10;s11s14;s12;s13;s16s17;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
