<?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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000214724</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.36581"
                        y3="-1.67891"
                        z3="-0.94276"/>
                  <atom elementType="P"
                        id="a2"
                        x3="2.03291"
                        y3="-0.73111"
                        z3="0.79429"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.45097"
                        y3="1.74398"
                        z3="-0.41925"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.15973"
                        y3="0.21696"
                        z3="0.04348"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.50868"
                        y3="-1.49602"
                        z3="1.96286"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.6819"
                        y3="-0.03727"
                        z3="0.46326"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.63217"
                        y3="0.25431"
                        z3="1.04752"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.33245"
                        y3="0.34657"
                        z3="-0.04771"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.66678"
                        y3="1.03559"
                        z3="0.12305"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.19599"
                        y3="-0.33409"
                        z3="-1.32756"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.74563"
                        y3="2.26865"
                        z3="-0.03359"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.10205"
                        y3="-1.45559"
                        z3="0.29509"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.50208"
                        y3="0.79529"
                        z3="-1.13533"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.22736"
                        y3="-1.7875"
                        z3="1.27477"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.9805"
                        y3="1.01431"
                        z3="0.92823"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.34377"
                        y3="1.14599"
                        z3="1.0075"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.62702"
                        y3="-0.74666"
                        z3="-1.93829"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.69658"
                        y3="0.4322"
                        z3="-1.96671"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.01953"
                        y3="2.95269"
                        z3="-0.85037"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.60793"
                        y3="2.82492"
                        z3="0.90738"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.26038"
                        y3="0.45437"
                        z3="1.98995"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.4176"
                        y3="-1.6879"
                        z3="-0.74564"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.21945"
                        y3="-2.10088"
                        z3="0.51868"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.18091"
                        y3="1.63505"
                        z3="-1.32438"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.8753"
                        y3="0.67695"
                        z3="-2.02704"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.12297"
                        y3="-0.10393"
                        z3="-1.04643"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.95755"
                        y3="-1.49748"
                        z3="2.29989"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.16114"
                        y3="-1.27193"
                        z3="1.02792"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.43084"
                        y3="-2.8646"
                        z3="1.2812"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.40437"
                        y3="1.86802"
                        z3="1.30577"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.77919"
                        y3="1.3674"
                        z3="0.25926"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.41152"
                        y3="0.41631"
                        z3="1.74202"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
               </bondArray>
               <formula concise="C8H17N2O3PS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">235.1359609999999</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/C8H17N2O3PS/c1-4-10-7(2)5-13-8(10)6-15-14(11,9-8)12-3/h7,9H,4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,12,11,10,9,8,7,6,5,4,3,2,1/CRV:11.1,14.4/rA:32SP4OOO1NNCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;;s2;s3s6s7;s6;s1s8;s3s9;s6;s9;s12;s4;s9;s10;s10;s11;s11;s7;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/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-8262.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=000214724.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">000214724</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">32 31 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 2 2 3 3 4 6 6 6 7 7 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">2 10 4 5 7 8 11 15 8 9 12 8 21 10 11 13 16 17 18 19 20 14 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">2.0882 1.8235 1.653 1.4755 1.7313 1.4508 1.4492 1.4464 1.4931 1.4956 1.4888 1.4624 1.0327 1.5429 1.5471 1.5294 1.1193 1.1048 1.1164 1.1 1.1017 1.5285 1.112 1.116 1.0962 1.0964 1.0964 1.099 1.0948 1.0962 1.0969 1.1 1.098</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="63">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">2 1 1 1 4 4 5 8 2 8 8 9 2 2 8 3 3 3 6 6 7 6 6 6 11 11 13 1 1 1 8 8 17 3 3 3 9 9 19 6 6 6 14 14 22 9 9 9 24 24 25 12 12 12 27 27 28 4 4 4 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 2 2 2 2 2 2 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">10 4 5 7 5 7 7 11 15 9 12 12 8 21 21 6 7 10 7 10 10 11 13 16 13 16 16 8 17 18 17 18 18 9 19 20 19 20 20 14 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">92.6216 95.7545 121.7708 96.9815 115.9298 106.9495 116.112 110.7045 115.161 109.445 117.4714 118.1555 117.3909 122.347 115.7084 105.1542 107.8456 103.9144 108.8827 118.6854 111.5612 101.6937 115.7296 106.8175 111.5379 111.1939 109.5925 111.7177 108.6115 109.8388 111.602 109.0062 105.8951 105.6826 104.4763 107.3636 114.995 112.9771 110.5672 110.0136 112.6322 107.7607 110.2165 109.1649 106.9257 111.0843 111.9586 111.8056 107.2436 106.9534 107.5284 111.0885 112.4046 110.7193 107.1836 107.4223 107.8015 109.9692 102.5304 112.0778 109.9272 112.021 109.9076</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">10 10 10 2 2 2 1 5 7 1 1 4 4 5 5 11 11 11 8 8 8 2 2 2 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 2 2 2 21 21 21 3 3 3 6 6 6 7 7 7 6 6 6 13 13 13 16 16 16 6 6 6 11 11 11 16 16 16 6 6 6 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">2 2 2 10 10 10 4 4 4 7 7 7 7 7 7 8 8 8 11 11 11 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">4 5 7 8 17 18 15 15 15 8 21 8 21 8 21 6 7 10 9 19 20 30 31 32 3 7 10 3 7 10 11 13 16 11 13 16 14 22 23 14 22 23 3 6 10 3 6 10 1 17 18 1 17 18 1 17 18 3 19 20 3 19 20 3 19 20 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">-85.0301 149.5649 22.8806 -30.7281 -154.2522 90.3613 -175.3942 -45.7943 85.4904 -12.3238 142.6969 85.8932 -119.0861 -142.9237 12.097 6.072 -109.9957 131.482 -21.0423 -142.7613 99.7951 -75.4871 167.6257 49.8145 12.0766 127.4292 -103.5294 150.4562 -94.1911 34.8503 -23.7598 97.2978 -140.3907 -161.817 -40.7594 81.5521 159.8561 -76.7549 40.9391 -65.4084 57.9806 175.6746 -121.0475 125.3512 -7.5413 82.278 -31.3232 -164.2157 143.8151 -94.3682 22.2435 -99.9181 21.8986 138.5103 27.8791 149.6958 -93.6925 26.699 141.3674 -90.4128 -97.2388 17.4296 145.6494 140.0987 -105.2329 22.9869 -178.7949 -58.9268 61.8083 -63.1959 56.6722 177.4074 60.3792 -179.7527 -59.0176 -51.2105 68.8874 -170.4829 -176.0003 -55.9023 64.7273 66.8424 -173.0597 -52.43</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">190</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 8778 NPrTT= 42559 LenC2= 8025 LenP2D= 25477.</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= 200 RedAO= T EigKep= 2.44D-03 NBF= 200</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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 9 out of a maximum of 190</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="90">0.00269 0.00394 0.00400 0.00541 0.00612 0.00683 0.00902 0.01070 0.01125 0.01367 0.02630 0.03733 0.04007 0.04110 0.04353 0.04877 0.05381 0.05425 0.05461 0.05512 0.05639 0.05657 0.05771 0.05963 0.06157 0.07237 0.08106 0.09349 0.09754 0.10052 0.10302 0.10703 0.10743 0.10912 0.11149 0.11650 0.11991 0.12840 0.13180 0.13374 0.15363 0.15623 0.15825 0.15975 0.15994 0.16000 0.16021 0.16063 0.16094 0.16239 0.16413 0.18253 0.19372 0.19796 0.20887 0.21916 0.22151 0.23548 0.25557 0.26334 0.27108 0.29527 0.29571 0.31167 0.31555 0.31743 0.31944 0.32026 0.32382 0.32413 0.33262 0.33532 0.33677 0.33784 0.33841 0.33889 0.34011 0.34089 0.34100 0.34134 0.34150 0.34255 0.34853 0.36132 0.37343 0.37966 0.39454 0.41345 0.42789 0.71328</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.91919310D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00178155 0.00000194 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000197 0.00000153 0.00000153</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="180">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="180">4.31846 3.59921 3.29763 3.01106 3.28699 2.82048 2.80263 2.80238 2.78724 2.80618 2.78790 2.74588 1.93003 2.97102 2.91641 2.92870 2.09060 2.07789 2.07734 2.08200 2.09220 2.90953 2.10853 2.08895 2.08966 2.08808 2.08848 2.08689 2.08941 2.08782 2.09030 2.07890 2.08703 1.51098 1.70553 2.18972 1.62576 2.00516 1.89620 1.98829 1.88160 2.04924 1.93130 2.06379 2.11363 2.13215 2.10148 2.03515 1.81006 1.98437 1.79083 1.90162 2.07743 1.89917 1.73239 2.02351 1.89902 1.97278 1.92345 1.90584 1.98617 1.86220 1.87591 1.92049 1.88907 1.92974 1.81613 1.86384 1.92136 1.98948 1.94212 1.92565 1.96119 1.95612 1.86886 1.90791 1.91087 1.85514 1.92095 1.94258 1.94403 1.88399 1.87624 1.89378 1.92950 1.95354 1.91935 1.88926 1.89305 1.87731 1.93155 1.82518 1.93403 1.91918 1.92710 1.92453 -1.38230 2.66396 0.52540 -0.65195 -2.77336 1.43954 -3.13513 -0.77727 1.47283 -0.40250 2.55129 1.32953 -1.99985 -2.69416 0.25963 0.16352 -1.89905 2.33641 -0.52062 -2.63047 1.56206 -1.19941 3.01791 0.94448 0.27859 2.39760 -1.69535 2.82706 -1.33712 0.85312 -0.57764 1.54013 -2.58762 -3.10656 -0.98879 1.16665 2.75386 -1.37270 0.65513 -1.04484 1.11178 3.13961 -1.97886 2.29525 0.00492 1.34381 -0.66527 -2.95560 2.63716 -1.55732 0.55313 -1.66169 0.42701 2.53746 0.52972 2.61842 -1.55431 0.64838 2.67183 -1.42011 -1.50582 0.51763 2.70887 2.63948 -1.62026 0.57098 3.04483 -1.15035 0.96559 -1.25473 0.83327 2.94921 0.89295 2.98096 -1.18628 -0.99132 1.11631 -3.08125 3.10856 -1.06699 1.01864 1.08292 -3.09264 -1.00700</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="180">0.00000 0.00003 0.00006 0.00028 -0.00004 -0.00006 -0.00004 -0.00009 0.00007 0.00000 0.00004 -0.00010 0.00001 0.00008 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00004 0.00001 0.00002 0.00000 0.00000 0.00003 -0.00005 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00005 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00004 -0.00004 -0.00002 -0.00001 0.00001 0.00002 0.00003 0.00004 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="180">-0.00016 0.00008 0.00026 0.00016 0.00009 -0.00018 -0.00015 -0.00017 0.00013 -0.00009 0.00007 -0.00016 0.00003 0.00031 0.00009 -0.00001 0.00003 -0.00001 -0.00004 0.00006 -0.00004 0.00011 0.00001 -0.00005 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00021 0.00029 -0.00035 -0.00010 0.00005 0.00005 0.00007 0.00015 0.00032 -0.00006 -0.00020 -0.00019 0.00019 0.00003 -0.00020 0.00002 0.00002 0.00005 -0.00001 -0.00007 0.00000 -0.00001 0.00022 -0.00007 -0.00002 0.00000 -0.00013 -0.00001 -0.00021 0.00009 -0.00002 -0.00008 0.00026 0.00016 0.00012 -0.00007 -0.00020 0.00008 -0.00008 0.00000 0.00004 0.00002 -0.00008 -0.00001 0.00004 -0.00022 0.00014 0.00009 -0.00009 0.00000 0.00007 -0.00006 -0.00014 0.00007 0.00004 0.00007 0.00003 0.00007 -0.00004 0.00008 0.00002 -0.00013 0.00001 -0.00018 -0.00028 -0.00011 0.00048 0.00066 0.00043 -0.00043 -0.00061 -0.00043 -0.00031 0.00002 -0.00003 0.00030 0.00013 0.00047 -0.00094 -0.00095 -0.00099 0.00084 0.00093 0.00099 0.00018 0.00015 0.00012 0.00073 0.00075 0.00068 0.00000 0.00002 -0.00005 -0.00018 -0.00009 -0.00015 0.00058 0.00066 0.00060 -0.00032 -0.00040 -0.00032 -0.00109 -0.00117 -0.00109 0.00058 0.00055 0.00065 0.00024 0.00022 0.00031 -0.00073 -0.00102 -0.00077 -0.00070 -0.00100 -0.00075 -0.00077 -0.00107 -0.00082 -0.00038 -0.00024 -0.00043 -0.00064 -0.00049 -0.00068 -0.00046 -0.00031 -0.00051 0.00189 0.00172 0.00198 0.00202 0.00185 0.00211 0.00192 0.00175 0.00200 0.00039 0.00030 0.00030 0.00040 0.00031 0.00031 0.00040 0.00032 0.00031</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="180">0.00018 0.00015 0.00017 0.00020 -0.00020 0.00007 -0.00001 -0.00016 0.00009 0.00005 0.00002 -0.00030 -0.00003 0.00027 0.00001 0.00001 0.00003 -0.00004 0.00002 -0.00007 0.00004 -0.00004 -0.00004 0.00004 0.00001 -0.00005 0.00000 -0.00004 0.00001 -0.00003 -0.00001 0.00002 0.00000 -0.00017 -0.00006 0.00008 -0.00008 0.00011 0.00000 -0.00008 0.00023 -0.00028 0.00010 0.00008 0.00009 -0.00005 0.00018 0.00030 -0.00015 -0.00010 0.00009 -0.00001 0.00008 0.00007 0.00010 0.00020 0.00009 -0.00001 0.00001 -0.00035 -0.00003 -0.00010 -0.00008 0.00013 0.00000 0.00007 -0.00001 0.00006 0.00002 0.00012 -0.00022 0.00003 -0.00017 -0.00016 0.00003 0.00001 0.00019 0.00012 -0.00013 0.00027 -0.00002 -0.00011 -0.00004 0.00002 0.00002 0.00003 -0.00008 -0.00003 0.00001 0.00004 0.00015 0.00007 0.00009 -0.00012 -0.00003 -0.00016 0.00059 0.00044 0.00057 0.00005 -0.00003 -0.00002 -0.00134 -0.00121 -0.00124 -0.00126 0.00157 -0.00134 0.00148 -0.00126 0.00156 -0.00020 -0.00004 -0.00013 0.00034 0.00017 0.00009 0.00098 0.00101 0.00111 -0.00001 -0.00021 -0.00006 0.00042 0.00022 0.00037 0.00019 0.00034 0.00010 -0.00026 -0.00010 -0.00034 -0.00005 -0.00029 -0.00020 0.00044 0.00020 0.00029 0.00127 0.00152 0.00137 -0.00144 -0.00119 -0.00134 -0.00074 -0.00079 -0.00063 -0.00082 -0.00088 -0.00071 -0.00071 -0.00076 -0.00060 -0.00037 -0.00024 -0.00028 -0.00066 -0.00053 -0.00057 -0.00021 -0.00008 -0.00012 -0.00003 -0.00009 0.00011 0.00022 0.00017 0.00037 -0.00003 -0.00008 0.00012 -0.00097 -0.00096 -0.00095 -0.00065 -0.00064 -0.00063 -0.00091 -0.00090 -0.00089</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="180">0.00002 0.00023 0.00043 0.00035 -0.00012 -0.00011 -0.00017 -0.00033 0.00022 -0.00004 0.00009 -0.00046 0.00000 0.00058 0.00010 0.00000 0.00006 -0.00005 -0.00002 -0.00001 0.00000 0.00007 -0.00003 -0.00001 0.00001 -0.00007 -0.00003 -0.00005 0.00000 -0.00004 0.00002 0.00002 0.00002 0.00005 0.00024 -0.00027 -0.00018 0.00015 0.00005 -0.00001 0.00038 0.00004 0.00004 -0.00012 -0.00010 0.00015 0.00022 0.00011 -0.00014 -0.00008 0.00015 -0.00002 0.00001 0.00007 0.00009 0.00042 0.00003 -0.00003 0.00001 -0.00047 -0.00003 -0.00032 0.00001 0.00010 -0.00008 0.00033 0.00015 0.00018 -0.00005 -0.00007 -0.00014 -0.00005 -0.00017 -0.00012 0.00006 -0.00007 0.00017 0.00016 -0.00035 0.00041 0.00008 -0.00020 -0.00004 0.00009 -0.00004 -0.00011 0.00000 0.00001 0.00008 0.00007 0.00022 0.00003 0.00018 -0.00011 -0.00016 -0.00015 0.00041 0.00015 0.00046 0.00053 0.00064 0.00042 -0.00177 -0.00183 -0.00167 -0.00157 0.00159 -0.00137 0.00178 -0.00113 0.00203 -0.00114 -0.00099 -0.00112 0.00118 0.00111 0.00109 0.00116 0.00116 0.00123 0.00071 0.00054 0.00062 0.00042 0.00024 0.00033 0.00001 0.00025 -0.00005 0.00032 0.00056 0.00026 -0.00037 -0.00069 -0.00052 -0.00065 -0.00097 -0.00080 0.00185 0.00208 0.00202 -0.00121 -0.00098 -0.00103 -0.00146 -0.00181 -0.00140 -0.00152 -0.00188 -0.00146 -0.00148 -0.00183 -0.00142 -0.00075 -0.00047 -0.00071 -0.00130 -0.00102 -0.00126 -0.00067 -0.00039 -0.00063 0.00186 0.00164 0.00209 0.00225 0.00203 0.00247 0.00189 0.00167 0.00212 -0.00058 -0.00067 -0.00065 -0.00025 -0.00033 -0.00032 -0.00050 -0.00059 -0.00057</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="180">4.31848 3.59944 3.29806 3.01142 3.28687 2.82037 2.80246 2.80205 2.78746 2.80614 2.78799 2.74542 1.93003 2.97160 2.91650 2.92870 2.09066 2.07784 2.07732 2.08199 2.09220 2.90960 2.10850 2.08894 2.08966 2.08801 2.08845 2.08684 2.08941 2.08778 2.09032 2.07892 2.08704 1.51102 1.70576 2.18945 1.62558 2.00531 1.89625 1.98828 1.88197 2.04929 1.93134 2.06367 2.11353 2.13229 2.10170 2.03526 1.80992 1.98429 1.79097 1.90160 2.07745 1.89924 1.73248 2.02393 1.89905 1.97276 1.92346 1.90536 1.98614 1.86189 1.87593 1.92059 1.88899 1.93007 1.81628 1.86402 1.92130 1.98941 1.94199 1.92560 1.96101 1.95600 1.86891 1.90784 1.91104 1.85530 1.92060 1.94299 1.94410 1.88379 1.87620 1.89387 1.92946 1.95344 1.91935 1.88927 1.89313 1.87738 1.93177 1.82521 1.93420 1.91908 1.92695 1.92438 -1.38188 2.66411 0.52586 -0.65142 -2.77272 1.43996 -3.13689 -0.77910 1.47116 -0.40407 2.55288 1.32816 -1.99807 -2.69529 0.26166 0.16239 -1.90004 2.33529 -0.51944 -2.62936 1.56315 -1.19825 3.01907 0.94571 0.27930 2.39814 -1.69472 2.82747 -1.33688 0.85345 -0.57763 1.54038 -2.58767 -3.10623 -0.98823 1.16691 2.75349 -1.37339 0.65461 -1.04550 1.11081 3.13881 -1.97701 2.29733 0.00694 1.34260 -0.66624 -2.95663 2.63570 -1.55913 0.55173 -1.66322 0.42513 2.53600 0.52824 2.61659 -1.55573 0.64763 2.67136 -1.42083 -1.50711 0.51661 2.70761 2.63881 -1.62065 0.57035 3.04669 -1.14871 0.96768 -1.25249 0.83530 2.95169 0.89485 2.98263 -1.18416 -0.99191 1.11564 -3.08190 3.10832 -1.06732 1.01833 1.08242 -3.09322 -1.00757</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">0.000283 0.000029 0.007495 0.001782</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">-4.860548e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 2 2 3 3 4 6 6 6 7 7 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">2 10 4 5 7 8 11 15 8 9 12 8 21 10 11 13 16 17 18 19 20 14 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">2.2852 1.9046 1.745 1.5934 1.7394 1.4925 1.4831 1.483 1.4749 1.485 1.4753 1.4531 1.0213 1.5722 1.5433 1.5498 1.1063 1.0996 1.0993 1.1017 1.1071 1.5397 1.1158 1.1054 1.1058 1.105 1.1052 1.1043 1.1057 1.1048 1.1061 1.1001 1.1044</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">2 1 1 1 4 4 5 8 2 8 8 9 2 2 8 3 3 3 6 6 7 6 6 6 11 11 13 1 1 1 8 8 17 3 3 3 9 9 19 6 6 6 14 14 22 9 9 9 24 24 25 12 12 12 27 27 28 4 4 4 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 2 2 2 2 2 2 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">10 4 5 7 5 7 7 11 15 9 12 12 8 21 21 6 7 10 7 10 10 11 13 16 13 16 16 8 17 18 17 18 18 9 19 20 19 20 20 14 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">86.5727 97.7196 125.4616 93.149 114.8871 108.6443 113.9205 107.8075 117.4131 110.6552 118.2465 121.1019 122.1629 120.4058 116.6056 103.7087 113.6961 102.6068 108.9549 119.0282 108.8144 99.2587 115.9383 108.806 113.032 110.2055 109.1964 113.7991 106.6963 107.482 110.0358 108.2359 110.566 104.0563 106.7901 110.0855 113.9891 111.2753 110.3317 112.3676 112.0775 107.0775 109.3152 109.4847 106.2916 110.0622 111.3016 111.3845 107.9449 107.5006 108.5055 110.5524 111.9299 109.9709 108.2464 108.4637 107.5622 110.6697 104.5749 110.8117 109.9611 110.4149 110.2675</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="83">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">10 10 10 2 2 2 1 5 7 1 1 4 4 5 5 11 11 11 8 8 8 2 2 2 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 2 2 2 21 21 21 3 3 3 6 6 6 7 7 7 6 6 6 13 13 13 16 16 16 6 6 6 11 11 11 16 16 16 6 6 6 22 22 22 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">2 2 2 10 10 10 4 4 4 7 7 7 7 7 7 8 8 8 11 11 11 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="83">4 5 7 8 17 18 15 15 15 8 21 8 21 8 21 6 7 10 9 19 20 30 31 32 3 7 10 3 7 10 11 13 16 11 13 16 14 22 23 14 22 23 3 6 10 3 6 10 1 17 18 1 17 18 1 17 18 3 19 20 3 19 20 3 19 20 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="83">-79.1997 152.6337 30.1032 -37.3537 -158.9018 82.4796 -179.6295 -44.5343 84.387 -23.0617 146.1784 76.1767 -114.5832 -154.3641 14.876 9.3692 -108.8074 133.8663 -29.8295 -150.7146 89.4995 -68.7209 172.9137 54.1149 15.962 137.3725 -97.1361 161.9784 -76.6111 48.8803 -33.0964 88.243 -148.2596 -177.9926 -56.6532 66.8442 157.7847 -78.65 37.5363 -59.8651 63.7002 179.8865 -113.3803 131.5083 0.2818 76.9944 -38.1169 -169.3434 151.0984 -89.2278 31.6923 -95.208 24.4658 145.3858 30.3506 150.0244 -89.0555 37.1496 153.0847 -81.3665 -86.2769 29.6581 155.2069 151.231 -92.8339 32.7149 174.4561 -65.9101 55.3245 -71.8908 47.743 168.9776 51.1625 170.7964 -67.9691 -56.7987 63.9596 -176.5424 178.1076 -61.134 58.364 62.0467 -177.195</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.365811"
                                 y3="-1.678911"
                                 z3="-0.942763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="2.032906"
                                 y3="-0.731113"
                                 z3="0.794286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.450969"
                                 y3="1.743975"
                                 z3="-0.419246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.159728"
                                 y3="0.216957"
                                 z3="0.043481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.508676"
                                 y3="-1.496023"
                                 z3="1.962857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.681899"
                                 y3="-0.037268"
                                 z3="0.463259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.632166"
                                 y3="0.254307"
                                 z3="1.047519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.332452"
                                 y3="0.346574"
                                 z3="-0.047713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.66678"
                                 y3="1.035589"
                                 z3="0.123053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.195989"
                                 y3="-0.334088"
                                 z3="-1.327557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.745628"
                                 y3="2.268646"
                                 z3="-0.033585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.102048"
                                 y3="-1.455587"
                                 z3="0.295088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.502079"
                                 y3="0.795291"
                                 z3="-1.135328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.227364"
                                 y3="-1.787497"
                                 z3="1.274775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.980497"
                                 y3="1.014306"
                                 z3="0.92823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.343773"
                                 y3="1.145993"
                                 z3="1.007498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.627015"
                                 y3="-0.746655"
                                 z3="-1.938288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.696579"
                                 y3="0.432203"
                                 z3="-1.966705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.019531"
                                 y3="2.952688"
                                 z3="-0.850366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.607932"
                                 y3="2.824924"
                                 z3="0.907383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.260383"
                                 y3="0.454372"
                                 z3="1.989954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.417599"
                                 y3="-1.687899"
                                 z3="-0.745636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.219445"
                                 y3="-2.100879"
                                 z3="0.518682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.18091"
                                 y3="1.635053"
                                 z3="-1.324378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.875297"
                                 y3="0.676951"
                                 z3="-2.027036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.122966"
                                 y3="-0.10393"
                                 z3="-1.046431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.957551"
                                 y3="-1.497475"
                                 z3="2.299892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.161144"
                                 y3="-1.271927"
                                 z3="1.02792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.43084"
                                 y3="-2.864604"
                                 z3="1.281202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.404372"
                                 y3="1.868022"
                                 z3="1.305771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.779193"
                                 y3="1.367396"
                                 z3="0.259264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.411524"
                                 y3="0.416307"
                                 z3="1.742017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C8H17N2O3PS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">235.1359609999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H17N2O3PS/c1-4-10-7(2)5-13-8(10)6-15-14(11,9-8)12-3/h7,9H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,12,11,10,9,8,7,6,5,4,3,2,1/CRV:11.1,14.4/rA:32SP4OOO1NNCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;;s2;s3s6s7;s6;s1s8;s3s9;s6;s9;s12;s4;s9;s10;s10;s11;s11;s7;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.088223 0.000000 3.910359 3.710573 0.000000 2.790185 1.652959 3.947535 0.000000 3.127653 1.475467 4.993145 2.653709 0.000000 3.736365 3.793518 2.338125 4.866436 4.683768 0.000000 2.869981 1.731257 2.354505 2.719937 2.724479 2.404428 0.000000 2.790663 2.732268 1.450797 3.495774 3.938218 1.493129 1.462373 0.000000 4.976572 5.065455 2.388664 5.884274 6.048081 1.495578 3.513984 2.439875 0.000000 1.823485 2.834451 2.358374 3.311668 4.186339 2.611817 2.485447 1.542904 3.489374 0.000000 5.107922 4.895022 1.449191 5.317695 6.021430 2.359694 3.298523 2.385713 1.547090 3.495492 0.000000 3.688929 4.227518 3.670631 5.526934 4.903250 1.488770 3.311467 2.548876 2.560171 3.028483 3.755659 0.000000 5.463983 6.057176 3.274454 6.789973 7.139891 2.561580 4.706322 3.380945 1.529376 3.871454 2.543567 3.012080 0.000000 5.101620 5.386767 4.800976 6.806531 5.784511 2.471907 4.372251 3.831938 3.100086 4.539149 4.512166 1.528492 3.543284 0.000000 4.194117 2.618690 4.688923 1.446447 3.088440 5.777952 3.435571 4.472120 6.695898 4.607520 5.940283 6.595346 7.764997 7.741024 0.000000 5.827845 5.698918 3.280472 6.639877 6.491850 2.111428 4.074898 3.289467 1.119264 4.491440 2.213204 2.969449 2.177098 2.947940 7.325883 0.000000 2.414855 3.813448 2.922622 4.381253 5.060933 2.717248 3.391534 2.203677 3.403845 1.104780 3.737811 2.768804 3.359812 4.262504 5.705004 4.431766 0.000000 2.439904 3.280571 2.330717 3.186578 4.737426 3.432533 3.020156 2.179167 4.005415 1.116379 3.615778 4.063468 4.295550 5.552620 4.416289 5.067526 1.772686 0.000000 5.737664 5.718174 2.026632 5.925193 6.943336 3.283206 4.232579 3.206605 2.245383 3.992385 1.100031 4.555410 2.633157 5.333333 6.551417 2.910227 4.099733 3.869924 0.000000 5.705324 5.090569 2.065662 5.502581 6.060616 2.897389 3.412587 2.946401 2.222173 4.269478 1.101738 4.352221 3.446719 4.902241 5.874463 2.417018 4.670783 4.392752 1.809812 0.000000 3.791266 2.444757 2.823711 3.500189 2.976507 2.518922 1.032682 2.124891 3.520144 3.410527 3.377925 3.478735 4.903033 4.207355 3.908968 3.799145 4.202502 3.980692 4.416674 3.206568 0.000000 3.788553 4.805600 3.968869 5.946239 5.625028 2.174227 4.035918 2.995666 2.869512 3.000380 4.075881 1.112047 2.737552 2.178922 7.144184 3.458644 2.348308 3.960296 4.658806 4.873767 4.386840 0.000000 2.999571 3.539774 4.031522 4.977483 4.043560 2.115520 3.042209 2.664130 3.476885 2.921233 4.435608 1.115968 4.041530 2.168323 6.075484 3.910740 2.867333 4.032964 5.296505 4.956364 3.299067 1.790147 0.000000 6.472565 6.978466 3.839738 7.600461 8.084560 3.498194 5.540583 4.254489 2.178762 4.799455 2.828106 4.061575 1.096244 4.402124 8.489295 2.525396 4.321989 5.064517 2.575346 3.607876 5.666029 3.806076 5.111197 0.000000 4.971190 5.833777 3.098531 6.396887 7.044730 2.852346 4.683355 3.239279 2.189745 3.308212 2.789891 3.246212 1.096359 4.135143 7.473240 3.106102 2.662574 3.580760 2.701086 3.851080 5.100808 2.728367 4.115685 1.765308 0.000000 5.711216 6.455723 4.158326 7.370788 7.414338 2.870961 5.208094 3.945680 2.187847 4.334210 3.508092 2.776825 1.096358 3.004080 8.415215 2.527464 3.664721 4.935824 3.715615 4.326774 5.361444 2.346852 3.855881 1.762008 1.768626 0.000000 5.407327 5.268664 4.917689 6.741793 5.476608 2.670714 4.186078 3.975288 3.352550 4.945369 4.593206 2.180110 4.165816 1.098989 7.505132 2.967722 4.894619 5.939712 5.532446 4.737477 3.776356 3.098879 2.560824 4.944155 4.843263 3.807629 0.000000 5.881875 6.222003 4.995533 7.535321 6.738755 2.826638 5.030467 4.293648 2.894225 5.041073 4.415560 2.193319 3.063886 1.094849 8.457134 2.552420 4.643745 5.955612 5.095276 4.828831 4.843090 2.521603 3.098399 3.739549 3.845034 2.380884 1.765622 0.000000 5.418464 5.885694 5.745446 7.379943 6.133149 3.423690 5.127400 4.655930 4.139638 5.134493 5.560473 2.173347 4.386288 1.096177 8.372482 4.020868 4.765738 6.201082 6.354232 5.986106 5.014285 2.553305 2.460687 5.253434 4.878081 3.676715 1.769399 1.770343 0.000000 4.668230 2.982958 4.225485 2.092664 3.542715 5.496372 3.218058 4.255652 6.241046 4.698662 5.336373 6.510647 7.403295 7.572562 1.096945 6.793214 5.797632 4.483617 5.936678 5.118356 3.514424 7.123776 6.144214 8.031716 7.208363 8.129100 7.265598 8.195945 8.313752 0.000000 4.730331 3.497439 5.287417 1.998184 4.031953 6.615165 4.365564 5.221612 7.454607 5.139923 6.593277 7.437876 8.417343 8.665424 1.100047 8.160358 6.206894 4.743128 7.068739 6.583298 4.924281 7.882796 6.933966 9.102912 8.018422 9.116911 8.498756 9.353421 9.292945 1.798871 0.000000 4.568846 2.805814 5.484305 2.119377 2.706771 6.242656 3.846052 5.070829 7.287451 5.268407 6.670416 6.929950 8.428989 7.964149 1.098015 7.824103 6.346968 5.249351 7.383234 6.536964 4.158713 7.566573 6.288131 9.204240 8.208012 8.993531 7.633941 8.766453 8.513483 1.819929 1.799530 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8549947 0.3315265 0.2962611</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-14.00757 -14.00723 -10.03559 -9.95257 -9.94989 -9.94218 -9.94119 -9.93399 -9.89758 -9.89029 -7.69612 -6.46605 -5.71889 -5.71441 -5.70422 -4.68258 -4.68108 -4.68039 -0.98789 -0.98019 -0.92260 -0.85414 -0.82784 -0.74785 -0.72191 -0.69162 -0.66051 -0.63892 -0.60571 -0.58479 -0.55618 -0.53832 -0.52423 -0.48357 -0.46922 -0.44184 -0.43375 -0.43338 -0.42484 -0.41627 -0.40628 -0.38767 -0.38364 -0.38281 -0.37247 -0.36158 -0.35623 -0.35088 -0.33995 -0.33247 -0.32230 -0.32055 -0.30824 -0.29941 -0.28609 -0.26453 -0.25762 -0.25354 -0.23638 -0.21876 -0.20359 -0.18468</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="133">-0.02343 -0.00693 0.02526 0.05343 0.05970 0.06435 0.06729 0.07471 0.07783 0.09358 0.10009 0.10432 0.10883 0.11841 0.12889 0.13037 0.13251 0.13871 0.14242 0.15444 0.16583 0.17057 0.17581 0.17611 0.17992 0.18361 0.18978 0.19111 0.20760 0.22461 0.23315 0.23448 0.24122 0.24832 0.25531 0.26075 0.27757 0.28275 0.29358 0.30607 0.31377 0.32489 0.32811 0.33976 0.34586 0.36296 0.37696 0.38508 0.39587 0.40352 0.41639 0.42617 0.42813 0.43714 0.46318 0.47631 0.49237 0.51514 0.51819 0.54305 0.54835 0.56762 0.57776 0.59988 0.63083 0.66290 0.67402 0.69147 0.70872 0.73797 0.76151 0.77482 0.78862 0.81365 0.81914 0.84608 0.85671 0.89145 0.89807 0.90271 0.91458 0.91636 0.94289 0.96881 0.98048 1.00206 1.00886 1.04203 1.05363 1.05640 1.08029 1.09139 1.09415 1.09816 1.11463 1.14370 1.14579 1.17310 1.19512 1.20440 1.21547 1.27129 1.29908 1.32330 1.36000 1.49778 1.56871 1.58567 1.62246 1.81780 4.60921 4.69012 4.75596 5.14390 5.15178 5.26155 6.29303 7.42603 22.42394 22.50729 22.53065 22.54307 22.59632 22.60062 22.64423 22.64972 31.51531 31.55701 41.49723 41.54124 41.57959 166.67780 191.66948</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="200">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="200">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                            size="200">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   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  H  1S|2S|17  H  1S|2S|18  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="200">0.74106 1.22732 0.97783 1.00772 1.07842 0.85138 1.80130 1.79901 1.79709 0.21009 0.21059 0.21048 0.74131 0.71054 0.68950 0.64698 0.61398 0.57634 0.74222 1.22734 0.95330 1.02729 1.00190 0.38826 1.83104 1.83162 1.83389 0.16507 0.16496 0.16313 0.58034 0.58687 0.61753 0.31353 0.29596 0.30712 1.13237 0.85929 0.94728 0.89893 1.10385 1.01137 1.31312 0.29971 0.22582 0.44224 1.13238 0.85936 0.93648 0.93673 1.13410 1.16636 1.13819 0.32134 0.38508 0.43635 1.13253 0.85914 0.95830 0.98806 1.19322 1.13150 1.07217 0.45836 0.42557 0.36259 1.15937 0.83084 0.82406 0.76925 0.88177 0.90844 1.23035 0.05628 0.07827 0.43546 1.15922 0.83108 0.80404 0.81161 0.98318 1.16233 0.95490 0.23662 0.48041 0.25231 1.17459 0.81396 0.75860 0.38199 0.82917 0.76907 0.84717 -0.06913 0.05640 0.09460 1.17438 0.81413 0.73562 0.54338 0.86820 0.80613 0.91056 0.06747 0.02030 0.13138 1.17428 0.81407 0.71429 0.83218 0.89253 0.87630 0.90523 0.21991 0.18635 0.17582 1.17440 0.81408 0.74800 0.62880 0.73280 0.90567 0.96030 0.06672 0.12146 0.20370 1.17432 0.81429 0.73249 0.62886 0.92177 0.78694 0.92181 0.12856 0.07112 0.13791 1.17421 0.81430 0.72619 0.68500 0.91290 0.92943 0.88844 0.21166 0.23930 0.15238 1.17421 0.81431 0.72576 0.68653 0.89534 0.92669 0.90237 0.16705 0.22252 0.18761 1.17432 0.81437 0.74907 0.66694 0.87455 0.88276 0.89342 0.15279 0.13760 0.15495 0.51296 0.25106 0.50762 0.21388 0.49794 0.16062 0.51702 0.25592 0.51905 0.26985 0.47726 0.17370 0.51643 0.28817 0.50825 0.25114 0.51247 0.25608 0.51338 0.25951 0.51533 0.25423 0.51026 0.25654 0.51706 0.26583 0.51253 0.26197 0.51527 0.25326 0.51271 0.24526 0.51192 0.24174</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.7206 2.9412 -0.6039</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.5946</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-98.8124 -109.0088 -107.6481</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.7766 0.6017 6.5513</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.3440 -3.8523 -2.4917 7.7766 0.6017 6.5513</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-17.6288 63.7196 -61.3350 -28.6898 55.2492 -14.0054 -22.6935 34.9190 -19.3566 16.8518</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3305.3884 -1148.6238 -729.0250 213.0982 -125.0905 128.8234 71.3923 -193.5091 101.2673 -756.0006 -746.0545 -333.8583 59.9007 -70.4095 82.6385</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="1.213097"
                                 y3="-1.865753"
                                 z3="-1.117261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="2.038541"
                                 y3="-0.848855"
                                 z3="0.755397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.483144"
                                 y3="1.776854"
                                 z3="-0.364113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.1859"
                                 y3="0.201923"
                                 z3="-0.034898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.595194"
                                 y3="-1.599705"
                                 z3="2.045837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.732933"
                                 y3="-0.02738"
                                 z3="0.42916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.570667"
                                 y3="0.041259"
                                 z3="1.035667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.376292"
                                 y3="0.326376"
                                 z3="-0.028921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.71045"
                                 y3="1.0152"
                                 z3="0.0259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.163418"
                                 y3="-0.296373"
                                 z3="-1.36784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.800299"
                                 y3="2.258093"
                                 z3="0.118652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.109398"
                                 y3="-1.453474"
                                 z3="0.461019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.352939"
                                 y3="0.837187"
                                 z3="-1.373171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.274199"
                                 y3="-1.730487"
                                 z3="1.429033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.003302"
                                 y3="1.090704"
                                 z3="0.825964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.509621"
                                 y3="1.069018"
                                 z3="0.7890">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.677367"
                                 y3="-0.579093"
                                 z3="-2.017614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.799717"
                                 y3="0.450947"
                                 z3="-1.862873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.100607"
                                 y3="3.083801"
                                 z3="-0.546082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.714829"
                                 y3="2.616414"
                                 z3="1.162718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.262442"
                                 y3="0.243163"
                                 z3="1.988211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.371373"
                                 y3="-1.840797"
                                 z3="-0.552059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.216593"
                                 y3="-2.017693"
                                 z3="0.7874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.132721"
                                 y3="1.604784"
                                 z3="-1.532942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.601505"
                                 y3="0.942931"
                                 z3="-2.176358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.835314"
                                 y3="-0.15222"
                                 z3="-1.472151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.022533"
                                 y3="-1.385114"
                                 z3="2.447333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.204296"
                                 y3="-1.223852"
                                 z3="1.111628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.48211"
                                 y3="-2.814849"
                                 z3="1.46873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.373084"
                                 y3="1.872519"
                                 z3="1.289791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.728299"
                                 y3="1.551487"
                                 z3="0.138731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.529466"
                                 y3="0.508682"
                                 z3="1.603212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                        </bondArray>
                        <formula concise="C8H17N2O3PS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">235.1359609999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H17N2O3PS/c1-4-10-7(2)5-13-8(10,6-15)9-14(11)12-3/h7,9H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,12,11,10,9,8,7,6,5,4,3,2,1/CRV:11.1,15.1/rA:32S1POOO1NNCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s2;s3s6s7;s6;s1s8;s3s9;s6;s9;s12;s4;s9;s10;s10;s11;s11;s7;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.285232 0.000000 4.088160 3.808746 0.000000 3.055936 1.745031 4.006329 0.000000 3.462104 1.593385 5.165769 2.815005 0.000000 3.801331 3.873663 2.333777 4.945993 4.880423 0.000000 2.946949 1.739399 2.466210 2.830436 2.794981 2.383093 0.000000 2.918231 2.797810 1.492533 3.564370 4.104161 1.474943 1.453055 0.000000 5.000092 5.153618 2.386026 5.952483 6.250418 1.484969 3.568461 2.434292 0.000000 1.904618 2.886080 2.392442 3.340723 4.389237 2.626350 2.461035 1.572198 3.452803 0.000000 5.254916 4.979485 1.483088 5.395702 6.157679 2.307454 3.372944 2.404393 1.543295 3.548400 0.000000 3.701339 4.202097 3.709523 5.570139 4.966510 1.475291 3.122050 2.532107 2.577778 3.138359 3.740119 0.000000 5.312255 6.036687 3.183850 6.704547 7.280683 2.572993 4.672332 3.305808 1.549800 3.694557 2.579767 3.187126 0.000000 5.161176 5.427363 4.827712 6.900014 5.903163 2.505159 4.251684 3.841118 3.134549 4.657939 4.449523 1.539659 3.801512 0.000000 4.505775 2.761731 4.692044 1.482957 3.272485 5.857641 3.595594 4.527236 6.761676 4.634810 5.961952 6.631073 7.682105 7.828463 0.000000 5.877991 5.870389 3.315157 6.801520 6.780154 2.118536 4.214960 3.322389 1.106297 4.472971 2.187476 2.903646 2.180201 2.881370 7.513045 0.000000 2.457637 3.890824 2.884836 4.412026 5.316290 2.721270 3.356329 2.205770 3.294108 1.099570 3.724814 2.993138 3.095132 4.466388 5.725628 4.314513 0.000000 2.468586 3.174824 2.376982 3.016186 4.765179 3.449134 2.936297 2.182176 4.025806 1.099282 3.735278 4.182134 4.199231 5.673808 4.231086 5.097533 1.807402 0.000000 5.983724 5.855952 2.087441 6.042655 7.120661 3.281117 4.346803 3.293039 2.231184 4.150502 1.101748 4.647708 2.701793 5.334395 6.566022 2.797699 4.196167 4.132522 0.000000 5.819010 5.124626 2.133804 5.592960 6.093592 2.743736 3.445441 2.907913 2.201704 4.291371 1.107146 4.148741 3.504252 4.625809 5.927750 2.399037 4.626241 4.490700 1.813083 0.000000 3.872367 2.422161 2.905432 3.555458 2.973418 2.546636 1.021327 2.117482 3.644831 3.400586 3.436583 3.291886 4.972196 4.088497 4.007890 4.043341 4.195948 3.893930 4.480610 3.197400 0.000000 3.628842 4.705393 4.085111 5.943353 5.610167 2.158443 3.836484 2.991766 2.933552 3.078296 4.192479 1.115786 2.968045 2.179906 7.150463 3.400158 2.570876 4.126273 4.932040 4.820606 4.211038 0.000000 3.090988 3.458771 4.032681 4.998481 4.035851 2.087172 2.737739 2.620524 3.465535 3.084223 4.366954 1.105427 4.169218 2.174379 6.075436 3.845227 3.198192 4.145315 5.346484 4.675901 2.956511 1.777346 0.000000 6.387111 7.024337 3.836038 7.600946 8.266877 3.503254 5.582492 4.243485 2.190994 4.700901 2.931683 4.174046 1.105799 4.542509 8.486671 2.463070 4.116273 5.076331 2.700162 3.759811 5.793962 3.992055 5.197127 0.000000 4.854026 5.773708 2.909830 6.215223 7.162234 2.912841 4.603562 3.153283 2.206135 3.135980 2.763811 3.597316 1.104964 4.538560 7.256669 3.103856 2.458468 3.450888 2.737156 3.838771 5.102499 3.231168 4.412157 1.787920 0.000000 5.343088 6.320556 4.023198 7.175552 7.471471 2.837353 5.073386 3.778465 2.207339 4.002688 3.532923 2.899860 1.105174 3.350021 8.262571 2.590425 3.233014 4.690414 3.786640 4.370849 5.377921 2.416812 3.929791 1.783034 1.793752 0.000000 5.556789 5.363272 4.934649 6.872030 5.636143 2.753095 4.115632 4.007945 3.423776 5.088338 4.493280 2.187220 4.432159 1.104334 7.623704 3.001680 5.107370 6.046370 5.457259 4.401426 3.695015 3.102904 2.533171 5.100450 5.193801 4.188435 0.000000 5.893057 6.264227 5.002901 7.613301 6.873651 2.829301 4.940298 4.284586 2.902367 5.107338 4.346165 2.205588 3.338700 1.105670 8.532493 2.417419 4.758897 6.057454 5.072414 4.576866 4.782497 2.551095 3.108324 3.872990 4.251439 2.821428 1.790720 0.000000 5.443629 5.903521 5.782460 7.471557 6.224408 3.451131 4.976936 4.664372 4.164912 5.261057 5.512344 2.180175 4.629304 1.104827 8.467460 3.942995 5.001978 6.332380 6.384520 5.719750 4.862403 2.503219 2.496445 5.382052 5.308770 3.982854 1.792489 1.783353 0.000000 4.943088 3.077736 4.197028 2.140264 3.637727 5.515588 3.357325 4.264666 6.272304 4.697771 5.318283 6.465810 7.307713 7.562236 1.106140 6.947520 5.775420 4.310728 5.899061 5.143577 3.580319 7.083778 6.037489 8.023504 6.969507 7.980532 7.270212 8.187548 8.306450 0.000000 5.060799 3.657419 5.240494 2.056809 4.256430 6.657679 4.513445 5.252223 7.458908 5.149998 6.566756 7.475811 8.252422 8.745068 1.100105 8.277618 6.197613 4.544377 7.032134 6.610334 5.007611 7.898741 6.964305 9.017483 7.710771 8.878796 8.603991 9.404270 9.393859 1.806823 0.000000 4.902777 2.960812 5.532168 2.140718 2.895276 6.394013 4.026498 5.173350 7.427036 5.342064 6.732777 7.016351 8.432027 8.120432 1.104406 8.099620 6.434652 5.091965 7.430247 6.605134 4.292578 7.601765 6.329717 9.277413 8.082355 8.936677 7.831456 8.917507 8.674635 1.815352 1.808778 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7809187 0.3240675 0.2919576</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= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 8778 NPrTT= 42559 LenC2= 8006 LenP2D= 25320.</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= 200 RedAO= T EigKep= 2.80D-03 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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= 195 195 195 195 195 MxSgAt= 32 MxSgA2= 32.</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">-1387.98275977418</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.73715971955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.245600054632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.22929206092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.492132341375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.38037763111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.151085570189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.46842238761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088044756496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.47806986227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009647474663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.47923403773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001164175458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.47945993396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000225896226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.47947036011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010426155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.47947243178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002071669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.47941896543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000053466345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.47941908533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000119893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.47941937815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000292818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.47941962566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000247515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.47941965176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.47941965222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.47941965232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.47941965231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.47941965232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-1388.47941965</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">1.384434678660e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.137689551142e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.933211918793e+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=206216264.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141014 IEndB=      141014 NGot=   402653184 MDV=   200497121</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   200497121 LenY=   200456680</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=  20100 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.85724095e+00 1.15715554e+00 -2.37594263e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">16 15 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005104908 -0.051217882 -0.041701878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.052791938 0.055079977 -0.048236205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005539642 0.006424994 -0.017427372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021609031 0.014435100 -0.015633400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043186242 -0.065782993 0.103740736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003274476 -0.000299947 -0.008859236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005273282 -0.010686887 0.004371308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006627268 0.011906272 0.018670363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004423782 0.001884347 0.009866382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005323106 0.014841430 -0.020413910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000886733 0.004094377 0.006472400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009622195 0.003460396 0.007804911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004078855 -0.003757488 -0.004194745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000879790 -0.003344522 0.003487470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017950061 0.014135435 -0.007901137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003136769 0.002663051 -0.007454216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000081454 -0.000951323 0.005181384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001424568 -0.004953813 0.010102875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007694533 0.001943046 0.001980085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005424377 0.002929989 0.003795701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003662502 -0.003359179 -0.009367511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000225738 -0.000537504 -0.001156248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004017158 0.004850727 -0.001655600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003258187 0.005261885 0.000807863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004799113 0.000201422 -0.004602975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003234118 -0.004445046 0.000314534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003209740 0.001141212 0.002454963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005834062 0.002997179 -0.002466143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001775639 -0.005713294 -0.001345344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001412768 0.004535813 0.004634381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003222261 0.004046270 0.004787669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000560232 -0.001783043 0.003942897</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.103740736</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018839675</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.52074508316</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.52076221853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017135369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.52076170134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000517193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.52076240421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000702874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.52076243651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.52076246040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.52076246127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.52076246132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.52076246134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1388.52076246</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.383256881904e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.075526358312e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.902946676899e+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=206216264.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141014 IEndB=      141014 NGot=   402653184 MDV=   200497121</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   200497121 LenY=   200456680</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=  20100 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="200">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="200">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.383256881904D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2185S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-25T00:17:10.000+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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">S P O O O N N C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">0.109056 0.968638 -0.233974 -0.446371 -0.581437 -0.174099 -0.675694 0.343599 -0.071557 -0.790944 -0.355948 -0.318082 -0.733812 -0.702382 -0.500778 0.235983 0.278496 0.341432 0.227064 0.211104 0.349043 0.195397 0.240615 0.231447 0.227109 0.230442 0.233205 0.217106 0.225501 0.231470 0.242025 0.246347</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">32  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="200">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="200">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   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  H  1S|2S|17  H  1S|2S|18  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="200">0.74113 1.22722 0.97929 1.00727 1.08881 0.87899 1.80080 1.79565 1.79657 0.21095 0.21189 0.21174 0.72308 0.65539 0.66396 0.70433 0.58568 0.65969 0.74229 1.22724 0.95504 1.02650 1.00787 0.46957 1.82879 1.82940 1.83066 0.16606 0.16588 0.16446 0.54188 0.54944 0.57113 0.28895 0.30052 0.30050 1.13247 0.85922 0.95280 0.91794 1.09809 0.99799 1.29308 0.31521 0.24715 0.43667 1.13251 0.85930 0.94623 0.94543 1.13253 1.12685 1.11836 0.36218 0.38837 0.44512 1.13275 0.85901 0.97061 1.00448 1.18585 1.12255 0.99209 0.48537 0.46059 0.38366 1.15927 0.83099 0.81606 0.75058 0.88895 0.92889 1.23289 0.05340 0.09615 0.43218 1.15921 0.83112 0.80270 0.81382 0.97957 1.16160 0.96008 0.26248 0.49725 0.27263 1.17461 0.81401 0.75564 0.38098 0.82241 0.75647 0.85168 -0.09791 0.02339 0.10102 1.17439 0.81414 0.73653 0.54472 0.87639 0.80818 0.89997 0.07702 0.01940 0.11446 1.17437 0.81406 0.71516 0.84298 0.90243 0.83229 0.89696 0.25833 0.16735 0.18433 1.17443 0.81408 0.74652 0.63834 0.72475 0.91005 0.94788 0.07067 0.12804 0.19984 1.17431 0.81431 0.73294 0.61901 0.92690 0.78467 0.92289 0.12343 0.07018 0.14781 1.17424 0.81434 0.72435 0.69369 0.91368 0.92175 0.87629 0.21841 0.23627 0.14349 1.17424 0.81434 0.72471 0.69199 0.88794 0.92196 0.89853 0.16430 0.22510 0.18640 1.17438 0.81439 0.74997 0.67171 0.87141 0.85750 0.89404 0.15440 0.13643 0.16170 0.51698 0.24944 0.50974 0.21029 0.50426 0.15378 0.51489 0.25861 0.51546 0.27503 0.48206 0.16363 0.51464 0.29452 0.51183 0.24239 0.50915 0.26758 0.50984 0.26000 0.51073 0.26256 0.50895 0.26591 0.51229 0.27435 0.50897 0.26756 0.51200 0.26107 0.51139 0.24493 0.50974 0.24375</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">S P O O O N N C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">0.057568 1.033802 -0.250612 -0.456875 -0.596952 -0.189366 -0.740464 0.417704 -0.065172 -0.788268 -0.354591 -0.316448 -0.716507 -0.689524 -0.485943 0.233574 0.279969 0.341967 0.226507 0.209503 0.354307 0.190831 0.245776 0.223270 0.230162 0.226703 0.225136 0.213363 0.223466 0.226931 0.243682 0.246502</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.84332859e+00 1.27459938e+00 -9.80510747e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.6853 3.2397 -0.2492</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.7017</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-98.9230 -109.2702 -108.6657</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.6737 -0.2903 6.5214</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.6966 -3.6506 -3.0460 8.6737 -0.2903 6.5214</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-14.5677 78.6483 -52.6345 -25.8034 66.6293 -13.7906 -23.1628 39.7896 -17.0755 17.5545</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3297.0324 -1222.7795 -816.1292 250.8403 -115.9387 146.2546 77.8253 -179.1657 104.6394 -756.9011 -769.7340 -364.2878 68.1869 -70.2672 94.6448</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">-1388.5207625</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.935E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.911E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.9787911,-2.7141391,-2.264652,6.4486589,-0.2158671,4.8484999</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H17N2O3P1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.8433286 1.2745994 -0.0980511</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="1.21309651"
                        y3="-1.86575288"
                        z3="-1.11726105">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000006918 -0.000050428 0.000023783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000148534 0.000221414 -0.000190636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000035241 -0.000051127 0.000073892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000132202 0.000055093 0.000013020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000080938 -0.000180092 0.000212972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000056690 0.000056608 0.000020015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000059706 -0.000041239 -0.000077469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000124271 0.000032805 0.000108074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000042075 -0.000037795 0.000019266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000018655 0.000025830 -0.000116796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000011686 0.000041687 -0.000080051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000005405 -0.000067073 -0.000009531</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000032390 0.000002372 -0.000005970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000013792 -0.000001276 0.000015694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000129768 -0.000051011 -0.000033642</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000042992 -0.000009517 -0.000018148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000022276 -0.000017759 0.000013700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000010785 0.000009057 0.000009282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000012118 -0.000012415 0.000012903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000004589 -0.000018582 0.000009339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000021089 0.000032029 0.000008844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001471 0.000004859 0.000002520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000005753 0.000003829 -0.000001088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000013748 0.000004515 -0.000004127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000044711 0.000004014 -0.000004494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000519 0.000010406 0.000002068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000009404 -0.000011243 -0.000020888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000012409 0.000001803 -0.000003047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002384 0.000014132 -0.000012476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000012113 0.000001199 0.000010854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000012683 0.000010732 0.000015107</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000012696 0.000017173 0.000007029</array>
                     </property>
                  </atom>
                  <atom elementType="P"
                        id="a2"
                        x3="2.03854074"
                        y3="-0.84885528"
                        z3="0.75539664"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.48314377"
                        y3="1.77685418"
                        z3="-0.36411253"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.18589992"
                        y3="0.20192282"
                        z3="-0.03489806"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.595194"
                        y3="-1.59970502"
                        z3="2.04583707"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.73293285"
                        y3="-0.02738023"
                        z3="0.42916002"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.57066685"
                        y3="0.04125902"
                        z3="1.03566671"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.37629173"
                        y3="0.32637648"
                        z3="-0.02892118"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.71044984"
                        y3="1.01519989"
                        z3="0.02589982"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.16341763"
                        y3="-0.29637273"
                        z3="-1.3678402"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.80029941"
                        y3="2.25809339"
                        z3="0.1186517"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.10939807"
                        y3="-1.45347367"
                        z3="0.46101898"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.35293913"
                        y3="0.83718703"
                        z3="-1.3731707"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.27419942"
                        y3="-1.73048732"
                        z3="1.429033"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.00330177"
                        y3="1.09070407"
                        z3="0.8259636"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.50962144"
                        y3="1.06901791"
                        z3="0.78900016"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.67736673"
                        y3="-0.57909325"
                        z3="-2.01761382"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.79971668"
                        y3="0.45094713"
                        z3="-1.86287304"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.10060663"
                        y3="3.08380112"
                        z3="-0.54608186"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.71482945"
                        y3="2.61641441"
                        z3="1.16271764"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.26244186"
                        y3="0.24316262"
                        z3="1.98821139"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.37137294"
                        y3="-1.84079668"
                        z3="-0.55205937"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.21659264"
                        y3="-2.01769294"
                        z3="0.78739967"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.13272139"
                        y3="1.60478409"
                        z3="-1.53294189"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.60150468"
                        y3="0.94293087"
                        z3="-2.17635764"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.83531355"
                        y3="-0.15222021"
                        z3="-1.4721507"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.02253305"
                        y3="-1.38511371"
                        z3="2.44733299"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.20429624"
                        y3="-1.22385205"
                        z3="1.11162784"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.48210982"
                        y3="-2.8148489"
                        z3="1.46873009"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.37308373"
                        y3="1.87251887"
                        z3="1.28979131"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.72829878"
                        y3="1.55148655"
                        z3="0.13873078"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.5294663"
                        y3="0.5086824"
                        z3="1.60321163"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">235.1359609999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H17N2O3PS/c1-4-10-7(2)5-13-8(10,6-15)9-14(11)12-3/h7,9H,4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,12,11,10,9,8,7,6,5,4,3,2,1/CRV:11.1,15.1/rA:32S1POOO1NNCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s2;s3s6s7;s6;s1s8;s3s9;s6;s9;s12;s4;s9;s10;s10;s11;s11;s7;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000214724</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H17N2O3PS)]</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="1.2131"
                        y3="-1.86575"
                        z3="-1.11726"/>
                  <atom elementType="P"
                        id="a2"
                        x3="2.03854"
                        y3="-0.84886"
                        z3="0.7554"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.48314"
                        y3="1.77685"
                        z3="-0.36411"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.1859"
                        y3="0.20192"
                        z3="-0.0349"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.59519"
                        y3="-1.59971"
                        z3="2.04584"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.73293"
                        y3="-0.02738"
                        z3="0.42916"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.57067"
                        y3="0.04126"
                        z3="1.03567"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.37629"
                        y3="0.32638"
                        z3="-0.02892"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.71045"
                        y3="1.0152"
                        z3="0.0259"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.16342"
                        y3="-0.29637"
                        z3="-1.36784"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.8003"
                        y3="2.25809"
                        z3="0.11865"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.1094"
                        y3="-1.45347"
                        z3="0.46102"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.35294"
                        y3="0.83719"
                        z3="-1.37317"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.2742"
                        y3="-1.73049"
                        z3="1.42903"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.0033"
                        y3="1.0907"
                        z3="0.82596"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.50962"
                        y3="1.06902"
                        z3="0.7890"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.67737"
                        y3="-0.57909"
                        z3="-2.01761"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.79972"
                        y3="0.45095"
                        z3="-1.86287"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.10061"
                        y3="3.0838"
                        z3="-0.54608"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.71483"
                        y3="2.61641"
                        z3="1.16272"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.26244"
                        y3="0.24316"
                        z3="1.98821"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.37137"
                        y3="-1.8408"
                        z3="-0.55206"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.21659"
                        y3="-2.01769"
                        z3="0.7874"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.13272"
                        y3="1.60478"
                        z3="-1.53294"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.60151"
                        y3="0.94293"
                        z3="-2.17636"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.83531"
                        y3="-0.15222"
                        z3="-1.47215"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.02253"
                        y3="-1.38511"
                        z3="2.44733"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.2043"
                        y3="-1.22385"
                        z3="1.11163"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.48211"
                        y3="-2.81485"
                        z3="1.46873"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.37308"
                        y3="1.87252"
                        z3="1.28979"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.7283"
                        y3="1.55149"
                        z3="0.13873"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.52947"
                        y3="0.50868"
                        z3="1.60321"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
               </bondArray>
               <formula concise="C8H17N2O3PS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">235.1359609999999</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/C8H17N2O3PS/c1-4-10-7(2)5-13-8(10,6-15)9-14(11)12-3/h7,9H,4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,12,11,10,9,8,7,6,5,4,3,2,1/CRV:11.1,15.1/rA:32S1POOO1NNCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s2;s3s6s7;s6;s1s8;s3s9;s6;s9;s12;s4;s9;s10;s10;s11;s11;s7;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/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-8879.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=000214724-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">000214724</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">32 31 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000331 0.000098 0.109545 0.030330</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.652463e-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">1400.8020260225</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">452</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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="1.213097"
                                 y3="-1.865753"
                                 z3="-1.117261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="2.038541"
                                 y3="-0.848855"
                                 z3="0.755397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.483144"
                                 y3="1.776854"
                                 z3="-0.364113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.1859"
                                 y3="0.201923"
                                 z3="-0.034898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.595194"
                                 y3="-1.599705"
                                 z3="2.045837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.732933"
                                 y3="-0.02738"
                                 z3="0.42916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.570667"
                                 y3="0.041259"
                                 z3="1.035667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.376292"
                                 y3="0.326376"
                                 z3="-0.028921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.71045"
                                 y3="1.0152"
                                 z3="0.0259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.163418"
                                 y3="-0.296373"
                                 z3="-1.36784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.800299"
                                 y3="2.258093"
                                 z3="0.118652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.109398"
                                 y3="-1.453474"
                                 z3="0.461019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.352939"
                                 y3="0.837187"
                                 z3="-1.373171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.274199"
                                 y3="-1.730487"
                                 z3="1.429033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.003302"
                                 y3="1.090704"
                                 z3="0.825964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.509621"
                                 y3="1.069018"
                                 z3="0.7890">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.677367"
                                 y3="-0.579093"
                                 z3="-2.017614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.799717"
                                 y3="0.450947"
                                 z3="-1.862873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.100607"
                                 y3="3.083801"
                                 z3="-0.546082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.714829"
                                 y3="2.616414"
                                 z3="1.162718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.262442"
                                 y3="0.243163"
                                 z3="1.988211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.371373"
                                 y3="-1.840797"
                                 z3="-0.552059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.216593"
                                 y3="-2.017693"
                                 z3="0.7874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.132721"
                                 y3="1.604784"
                                 z3="-1.532942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.601505"
                                 y3="0.942931"
                                 z3="-2.176358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.835314"
                                 y3="-0.15222"
                                 z3="-1.472151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.022533"
                                 y3="-1.385114"
                                 z3="2.447333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.204296"
                                 y3="-1.223852"
                                 z3="1.111628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.48211"
                                 y3="-2.814849"
                                 z3="1.46873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.373084"
                                 y3="1.872519"
                                 z3="1.289791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.728299"
                                 y3="1.551487"
                                 z3="0.138731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.529466"
                                 y3="0.508682"
                                 z3="1.603212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                        </bondArray>
                        <formula concise="C8H17N2O3PS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">235.1359609999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H17N2O3PS/c1-4-10-7(2)5-13-8(10,6-15)9-14(11)12-3/h7,9H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,12,11,10,9,8,7,6,5,4,3,2,1/CRV:11.1,15.1/rA:32S1POOO1NNCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s2;s3s6s7;s6;s1s8;s3s9;s6;s9;s12;s4;s9;s10;s10;s11;s11;s7;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.285232 0.000000 4.088160 3.808746 0.000000 3.055936 1.745031 4.006329 0.000000 3.462104 1.593384 5.165769 2.815005 0.000000 3.801332 3.873663 2.333777 4.945993 4.880424 0.000000 2.946949 1.739399 2.466210 2.830436 2.794980 2.383094 0.000000 2.918231 2.797810 1.492534 3.564370 4.104161 1.474943 1.453056 0.000000 5.000093 5.153618 2.386026 5.952483 6.250419 1.484968 3.568462 2.434292 0.000000 1.904618 2.886080 2.392442 3.340723 4.389237 2.626350 2.461035 1.572198 3.452804 0.000000 5.254916 4.979484 1.483088 5.395701 6.157679 2.307453 3.372944 2.404393 1.543295 3.548400 0.000000 3.701340 4.202097 3.709523 5.570139 4.966510 1.475291 3.122050 2.532107 2.577779 3.138360 3.740119 0.000000 5.312256 6.036687 3.183849 6.704547 7.280683 2.572993 4.672332 3.305808 1.549800 3.694557 2.579768 3.187126 0.000000 5.161176 5.427363 4.827712 6.900013 5.903162 2.505159 4.251684 3.841117 3.134548 4.657939 4.449522 1.539659 3.801512 0.000000 4.505775 2.761730 4.692045 1.482957 3.272485 5.857641 3.595594 4.527236 6.761677 4.634810 5.961952 6.631073 7.682106 7.828463 0.000000 5.877991 5.870389 3.315157 6.801519 6.780154 2.118536 4.214959 3.322388 1.106297 4.472971 2.187475 2.903646 2.180201 2.881370 7.513045 0.000000 2.457638 3.890825 2.884835 4.412027 5.316290 2.721270 3.356330 2.205770 3.294108 1.099571 3.724813 2.993138 3.095132 4.466388 5.725628 4.314512 0.000000 2.468586 3.174824 2.376982 3.016185 4.765178 3.449134 2.936297 2.182177 4.025806 1.099282 3.735278 4.182134 4.199231 5.673807 4.231086 5.097532 1.807403 0.000000 5.983725 5.855952 2.087441 6.042656 7.120661 3.281117 4.346803 3.293040 2.231184 4.150503 1.101749 4.647708 2.701793 5.334395 6.566022 2.797698 4.196166 4.132522 0.000000 5.819010 5.124625 2.133805 5.592959 6.093591 2.743735 3.445440 2.907913 2.201704 4.291371 1.107146 4.148741 3.504253 4.625809 5.927750 2.399037 4.626241 4.490700 1.813084 0.000000 3.872367 2.422160 2.905432 3.555457 2.973418 2.546636 1.021327 2.117481 3.644831 3.400586 3.436582 3.291887 4.972196 4.088497 4.007889 4.043341 4.195948 3.893929 4.480610 3.197399 0.000000 3.628843 4.705394 4.085111 5.943353 5.610167 2.158443 3.836484 2.991765 2.933552 3.078297 4.192479 1.115785 2.968046 2.179906 7.150463 3.400158 2.570876 4.126274 4.932040 4.820606 4.211038 0.000000 3.090989 3.458772 4.032681 4.998481 4.035852 2.087172 2.737740 2.620524 3.465535 3.084223 4.366953 1.105427 4.169218 2.174379 6.075436 3.845226 3.198193 4.145315 5.346484 4.675901 2.956512 1.777346 0.000000 6.387111 7.024337 3.836037 7.600945 8.266877 3.503254 5.582492 4.243485 2.190993 4.700901 2.931683 4.174046 1.105799 4.542509 8.486671 2.463070 4.116272 5.076331 2.700161 3.759811 5.793961 3.992055 5.197127 0.000000 4.854027 5.773709 2.909830 6.215223 7.162235 2.912841 4.603563 3.153284 2.206135 3.135981 2.763811 3.597316 1.104963 4.538560 7.256669 3.103856 2.458468 3.450889 2.737156 3.838772 5.102500 3.231168 4.412158 1.787919 0.000000 5.343089 6.320557 4.023198 7.175553 7.471471 2.837353 5.073387 3.778465 2.207339 4.002689 3.532924 2.899861 1.105174 3.350022 8.262572 2.590425 3.233014 4.690414 3.786640 4.370850 5.377921 2.416813 3.929791 1.783034 1.793752 0.000000 5.556789 5.363272 4.934650 6.872030 5.636143 2.753095 4.115632 4.007945 3.423776 5.088338 4.493280 2.187220 4.432160 1.104334 7.623704 3.001681 5.107370 6.046370 5.457260 4.401426 3.695016 3.102903 2.533171 5.100451 5.193802 4.188436 0.000000 5.893058 6.264227 5.002901 7.613301 6.873651 2.829301 4.940298 4.284586 2.902367 5.107338 4.346164 2.205587 3.338700 1.105670 8.532493 2.417419 4.758897 6.057454 5.072414 4.576866 4.782497 2.551094 3.108324 3.872990 4.251440 2.821428 1.790720 0.000000 5.443629 5.903521 5.782460 7.471557 6.224408 3.451132 4.976937 4.664371 4.164912 5.261057 5.512344 2.180175 4.629304 1.104827 8.467460 3.942995 5.001978 6.332381 6.384520 5.719750 4.862403 2.503218 2.496445 5.382052 5.308770 3.982854 1.792489 1.783352 0.000000 4.943088 3.077736 4.197028 2.140264 3.637727 5.515588 3.357325 4.264666 6.272304 4.697771 5.318282 6.465810 7.307713 7.562236 1.106140 6.947520 5.775421 4.310728 5.899062 5.143577 3.580319 7.083778 6.037490 8.023504 6.969508 7.980532 7.270213 8.187548 8.306451 0.000000 5.060799 3.657419 5.240494 2.056809 4.256431 6.657679 4.513445 5.252224 7.458909 5.149998 6.566756 7.475812 8.252423 8.745068 1.100105 8.277618 6.197614 4.544377 7.032134 6.610334 5.007611 7.898742 6.964306 9.017483 7.710772 8.878796 8.603991 9.404270 9.393860 1.806823 0.000000 4.902777 2.960811 5.532168 2.140718 2.895276 6.394013 4.026497 5.173350 7.427036 5.342063 6.732777 7.016351 8.432027 8.120431 1.104406 8.099620 6.434652 5.091965 7.430247 6.605134 4.292577 7.601765 6.329717 9.277413 8.082355 8.936677 7.831455 8.917507 8.674635 1.815352 1.808779 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H17N2O3PS</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="-1.192849"
                                 y3="-1.216395"
                                 z3="1.700388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-2.095763"
                                 y3="-0.51061"
                                 z3="-0.276706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.820108"
                                 y3="1.921407"
                                 z3="0.022517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.020217"
                                 y3="0.828915"
                                 z3="0.352731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.873761"
                                 y3="-1.431479"
                                 z3="-1.318625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.758254"
                                 y3="-0.162301"
                                 z3="-0.451356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.574532"
                                 y3="0.092085"
                                 z3="-0.866726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.510147"
                                 y3="0.46142"
                                 z3="0.026826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.888063"
                                 y3="0.797988"
                                 z3="-0.370685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.052337"
                                 y3="0.212196"
                                 z3="1.510101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.123051"
                                 y3="2.106437"
                                 z3="-0.661335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.961548"
                                 y3="-1.601279"
                                 z3="-0.197389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.655348"
                                 y3="0.830438"
                                 z3="0.975459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.973159"
                                 y3="-2.231127"
                                 z3="-1.172316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.818926"
                                 y3="1.62116"
                                 z3="-0.613485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.599461"
                                 y3="0.581298"
                                 z3="-1.18974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.921018"
                                 y3="-0.040549"
                                 z3="2.135055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.435088"
                                 y3="1.126299"
                                 z3="1.877869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.587946"
                                 y3="3.003953"
                                 z3="-0.222945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.965478"
                                 y3="2.246712"
                                 z3="-1.748196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.351479"
                                 y3="0.046249"
                                 z3="-1.862343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.286614"
                                 y3="-1.800236"
                                 z3="0.851289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.979107"
                                 y3="-2.093872"
                                 z3="-0.316256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.531432"
                                 y3="1.500558"
                                 z3="0.89667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.013923"
                                 y3="1.203491"
                                 z3="1.794207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.028042"
                                 y3="-0.172808"
                                 z3="1.25115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.652848"
                                 y3="-2.075291"
                                 z3="-2.217624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.984774"
                                 y3="-1.801266"
                                 z3="-1.052479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.048699"
                                 y3="-3.317817"
                                 z3="-0.987807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.157308"
                                 y3="2.195061"
                                 z3="-1.289092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.405938"
                                 y3="2.31013"
                                 z3="0.011789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.49097"
                                 y3="0.966932"
                                 z3="-1.196628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                        </bondArray>
                        <formula concise="C8H17N2O3PS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">235.1359609999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H17N2O3PS/c1-4-10-7(2)5-13-8(10,6-15)9-14(11)12-3/h7,9H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,12,11,10,9,8,7,6,5,4,3,2,1/CRV:11.1,15.1/rA:32S1POOO1NNCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s2;s3s6s7;s6;s1s8;s3s9;s6;s9;s12;s4;s9;s10;s10;s11;s11;s7;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7809187 0.3240675 0.2919576</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= 8778 NPrTT= 42559 LenC2= 8006 LenP2D= 25320.</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= 200 RedAO= T EigKep= 2.80D-03 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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= 195 195 195 195 195 MxSgAt= 32 MxSgA2= 32.</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">-1388.01321734443</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.48922654351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.523990800924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.09826127335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.609034729840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.29895711586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.200695842509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.49278095750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.193823841640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.51311753957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020336582075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.52005937682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006941837249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.52050978766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000450410844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.52055832740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048539735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.52056075661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002429215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.52074279110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000182034488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.52074251409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000277009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.52074306719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000553096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.52074343836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000371168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.52074347902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.52074347949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.52074347959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.52074347957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.52074347958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-1388.52074348</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">1.383257016242e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.075526492590e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.902946706845e+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=206216596.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141346 IEndB=      141346 NGot=   402653184 MDV=   200496789</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   200496789 LenY=   200456348</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=  20100 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 402652660 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=206084733.</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= 20100 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 9.00D-15 1.01D-09 XBig12= 2.11D+02 6.17D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 9.00D-15 1.01D-09 XBig12= 6.34D+01 1.55D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 9.00D-15 1.01D-09 XBig12= 3.39D-01 8.70D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 9.00D-15 1.01D-09 XBig12= 1.06D-04 1.09D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">61 vectors produced by pass 4 Test12= 9.00D-15 1.01D-09 XBig12= 1.69D-08 8.94D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 9.00D-15 1.01D-09 XBig12= 1.45D-12 1.73D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.00D-15 1.01D-09 XBig12= 3.60D-16 2.67D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 455 with 99 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 150.39 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">179.356 5.450 140.425 10.054 -2.561 131.385</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">275.742 23.484 251.084 36.760 -0.037 273.960</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">PT1871S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-25T00:25:07.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-88.09825 -76.49236 -18.78690 -18.77695 -18.75003 -14.02008 -14.00841 -10.03940 -9.95484 -9.95067 -9.94650 -9.94167 -9.93251 -9.89921 -9.89395 -7.69861 -6.46324 -5.72161 -5.71849 -5.70701 -4.67972 -4.67931 -4.67872 -0.97056 -0.94435 -0.88532 -0.85400 -0.82647 -0.72785 -0.71490 -0.68727 -0.65027 -0.63314 -0.60372 -0.58059 -0.56255 -0.54011 -0.52497 -0.48058 -0.46267 -0.43776 -0.43646 -0.42612 -0.41874 -0.40908 -0.39927 -0.38479 -0.38192 -0.37733 -0.37059 -0.35783 -0.35405 -0.34616 -0.33857 -0.33136 -0.32333 -0.31979 -0.30796 -0.29725 -0.28924 -0.25777 -0.25281 -0.24370 -0.23539 -0.22170 -0.20908 -0.18579</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="133">-0.08646 -0.01908 -0.00296 0.02719 0.04516 0.05618 0.06723 0.07229 0.07996 0.08304 0.08882 0.09664 0.10420 0.11489 0.12413 0.12634 0.12914 0.13705 0.14307 0.15668 0.15906 0.16516 0.17056 0.17244 0.17973 0.18075 0.18343 0.18876 0.19404 0.21924 0.22309 0.23570 0.24150 0.24605 0.25189 0.25859 0.27282 0.27840 0.28768 0.30339 0.30822 0.31415 0.31986 0.33679 0.34001 0.35478 0.37012 0.37561 0.39078 0.39895 0.40972 0.41937 0.42262 0.43339 0.44800 0.46241 0.47555 0.49060 0.51586 0.53848 0.54926 0.55985 0.56906 0.60231 0.61811 0.66399 0.67311 0.69306 0.72582 0.73837 0.75279 0.77844 0.78281 0.80054 0.81057 0.83209 0.84519 0.88659 0.89556 0.89913 0.90890 0.92531 0.94238 0.95726 0.97464 0.99653 1.00301 1.03294 1.04450 1.06194 1.06740 1.08214 1.08515 1.09422 1.11679 1.12465 1.13172 1.14390 1.18700 1.21886 1.22864 1.26029 1.28046 1.30656 1.35495 1.47485 1.50283 1.54977 1.59615 1.78308 4.63164 4.66800 4.73885 5.13668 5.14552 5.18824 6.26272 7.38155 22.42316 22.49617 22.51758 22.54884 22.59275 22.59548 22.63278 22.64060 31.49679 31.54383 41.45600 41.49879 41.56003 166.62510 191.61419</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">S P O O O N N C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">0.057739 1.033609 -0.250732 -0.456891 -0.596955 -0.189588 -0.740695 0.418609 -0.065087 -0.788515 -0.354599 -0.316491 -0.716611 -0.689584 -0.486013 0.233567 0.279972 0.341965 0.226513 0.209506 0.354317 0.190845 0.245786 0.223278 0.230175 0.226728 0.225162 0.213377 0.223475 0.226934 0.243704 0.246499</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">S P O O O N N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.057739 1.033609 -0.250732 -0.456891 -0.596955 -0.189588 -0.386378 0.418609 0.168480 -0.166578 0.081420 0.120141 -0.036430 -0.027571 0.231125</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.97799861e+00 1.00316567e+00 -3.38388930e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.79355762e+02 5.44959993e+00 1.40425427e+02 1.00540828e+01 -2.56142396e+00 1.31384585e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-15.5446 -13.6507 -6.4841 -0.0024 0.0014 0.0017 11.1559 47.4079 54.6452</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">235.1359609999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H17N2O3PS/c1-4-10-7(2)5-13-8(10,6-15)9-14(11)12-3/h7,9H,4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,12,11,10,9,8,7,6,5,4,3,2,1/CRV:11.1,15.1/rA:32S1POOO1NNCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s2;s3s6s7;s6;s1s8;s3s9;s6;s9;s12;s4;s9;s10;s10;s11;s11;s7;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
