<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        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 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-NODE1279</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">RRABBAN</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Checking optimization</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Mar-2023</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">7-Dec-2021</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(H6Mo7S24)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(H6Mo7S24)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UM06L</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">Gen/Auto</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</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">um06l/gen/auto</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pseudo=read</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scf=(xqc,intrep,maxconventionalcycle=350)</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Mo"
                        id="a1"
                        x3="0.0450"
                        y3="0.1230"
                        z3="0.0230"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-0.2510"
                        y3="-1.6840"
                        z3="1.7740"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-0.6710"
                        y3="-3.7200"
                        z3="-1.5520"/>
                  <atom elementType="S" id="a4" x3="1.8080" y3="0.7560" z3="1.7260"/>
                  <atom elementType="S"
                        id="a5"
                        x3="3.4850"
                        y3="1.1370"
                        z3="-1.6300"/>
                  <atom elementType="S"
                        id="a6"
                        x3="-1.4340"
                        y3="1.3210"
                        z3="1.7310"/>
                  <atom elementType="S"
                        id="a7"
                        x3="-3.0370"
                        y3="2.2290"
                        z3="-1.5380"/>
                  <atom elementType="S"
                        id="a8"
                        x3="0.3240"
                        y3="2.0390"
                        z3="-1.6060"/>
                  <atom elementType="S" id="a9" x3="0.6540" y3="3.8830" z3="1.1530"/>
                  <atom elementType="S"
                        id="a10"
                        x3="-1.6470"
                        y3="-0.6090"
                        z3="-1.6910"/>
                  <atom elementType="S"
                        id="a11"
                        x3="-3.4350"
                        y3="-1.2770"
                        z3="1.7390"/>
                  <atom elementType="S"
                        id="a12"
                        x3="1.3360"
                        y3="-1.1660"
                        z3="-1.7180"/>
                  <atom elementType="S"
                        id="a13"
                        x3="2.8000"
                        y3="-2.2640"
                        z3="1.7340"/>
                  <atom elementType="Mo"
                        id="a14"
                        x3="-2.8380"
                        y3="0.4480"
                        z3="0.0260"/>
                  <atom elementType="S"
                        id="a15"
                        x3="-5.2440"
                        y3="1.0830"
                        z3="0.5300"/>
                  <atom elementType="S"
                        id="a16"
                        x3="-5.0300"
                        y3="-0.3700"
                        z3="-0.8450"/>
                  <atom elementType="Mo"
                        id="a17"
                        x3="-1.3910"
                        y3="2.7930"
                        z3="-0.0770"/>
                  <atom elementType="S"
                        id="a18"
                        x3="-2.5270"
                        y3="4.5790"
                        z3="0.9860"/>
                  <atom elementType="S"
                        id="a19"
                        x3="-1.7300"
                        y3="5.1340"
                        z3="-0.8060"/>
                  <atom elementType="Mo"
                        id="a20"
                        x3="2.1940"
                        y3="2.1920"
                        z3="-0.0670"/>
                  <atom elementType="S"
                        id="a21"
                        x3="3.9160"
                        y3="3.4290"
                        z3="0.9720"/>
                  <atom elementType="S"
                        id="a22"
                        x3="3.3410"
                        y3="4.2810"
                        z3="-0.7940"/>
                  <atom elementType="Mo"
                        id="a23"
                        x3="2.8050"
                        y3="-0.4890"
                        z3="-0.0300"/>
                  <atom elementType="S"
                        id="a24"
                        x3="5.2990"
                        y3="-0.3770"
                        z3="0.6670"/>
                  <atom elementType="S"
                        id="a25"
                        x3="4.8390"
                        y3="-1.7450"
                        z3="-0.8280"/>
                  <atom elementType="Mo"
                        id="a26"
                        x3="0.9650"
                        y3="-2.7050"
                        z3="0.0300"/>
                  <atom elementType="S"
                        id="a27"
                        x3="1.2380"
                        y3="-5.0190"
                        z3="0.7480"/>
                  <atom elementType="S"
                        id="a28"
                        x3="2.4680"
                        y3="-4.4820"
                        z3="-0.7880"/>
                  <atom elementType="Mo"
                        id="a29"
                        x3="-1.7810"
                        y3="-2.1800"
                        z3="0.0470"/>
                  <atom elementType="S"
                        id="a30"
                        x3="-3.0040"
                        y3="-4.2780"
                        z3="0.6810"/>
                  <atom elementType="S"
                        id="a31"
                        x3="-3.9120"
                        y3="-3.1680"
                        z3="-0.7410"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.6780"
                        y3="-3.1160"
                        z3="1.1400"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.5480"
                        y3="3.2620"
                        z3="2.3480"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.6260"
                        y3="-0.9200"
                        z3="2.7630"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.5340"
                        y3="-2.9230"
                        z3="-2.6380"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.6020"
                        y3="0.7170"
                        z3="-0.0930"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.0330"
                        y3="-5.3560"
                        z3="1.4250"/>
               </atomArray>
               <bondArray/>
               <formula concise="H6Mo7S24"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1441.1400000000008</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=1/7Mo.24S.6H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;14;17;20;23;26;29;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;19;21;22;24;25;27;28;30;31;32;33;34;35;36;37/rA:37nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.045,.123,.023;-.251,-1.684,1.774;-.671,-3.72,-1.552;1.808,.756,1.726;3.485,1.137,-1.63;-1.434,1.321,1.731;-3.037,2.229,-1.538;.324,2.039,-1.606;.654,3.883,1.153;-1.647,-.609,-1.691;-3.435,-1.277,1.739;1.336,-1.166,-1.718;2.8,-2.264,1.734;-2.838,.448,.026;-5.244,1.083,.53;-5.03,-.37,-.845;-1.391,2.793,-.077;-2.527,4.579,.986;-1.73,5.134,-.806;2.194,2.192,-.067;3.916,3.429,.972;3.341,4.281,-.794;2.805,-.489,-.03;5.299,-.377,.667;4.839,-1.745,-.828;.965,-2.705,.03;1.238,-5.019,.748;2.468,-4.482,-.788;-1.781,-2.18,.047;-3.004,-4.278,.681;-3.912,-3.168,-.741;3.678,-3.116,1.14;.548,3.262,2.348;-2.626,-.92,2.763;-.534,-2.923,-2.638;5.602,.717,-.093;-3.033,-5.356,1.425;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=7_tmp.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=24</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=111gb</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=7.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt freq um06l/gen/auto pseudo=read scf=(xqc,intrep,maxconventional</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,16=1,17=8,25=1,30=1,71=1,74=-53,82=28,116=2/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,17=20,38=5,85=350/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</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=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-53,82=7,116=2/1,2,3</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=2,8=3,13=1,17=20,38=5,85=350/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</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">Checking optimization</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">98 32 32 32 32 32 32 32 32 32 32 32 32 98 32 32 98 32 32 98 32 32 98 32 32 98 32 32 98 32 32 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 /software/commercial/gaussian/g16/AVX2/g16/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 14 15 17 17 18 20 20 20 21 23 23 23 24 24 26 26 26 27 29 29 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">2 4 6 8 10 12 14 17 20 23 26 29 26 29 26 29 35 20 23 20 23 14 17 14 17 17 20 17 20 33 14 29 14 29 34 23 26 23 26 32 15 16 17 29 16 18 19 19 21 22 23 22 24 25 26 25 36 27 28 29 28 30 31 31 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="65">2.5335 2.5316 2.5573 2.5303 2.5172 2.5218 2.9013 3.0333 2.9845 2.8275 2.9739 2.9392 2.3585 2.36 2.4919 2.482 1.354 2.3294 2.3722 2.2853 2.3804 2.3749 2.3318 2.3786 2.272 2.4182 2.4267 2.6236 2.5922 1.3509 2.3418 2.3466 2.5033 2.5326 1.353 2.3379 2.3583 2.5025 2.5427 1.36 2.5389 2.4965 2.7574 2.8327 2.0119 2.3686 2.4752 2.0383 2.3611 2.4916 2.75 2.0434 2.592 2.5202 2.8809 2.078 1.3661 2.4382 2.467 2.7958 2.0397 2.5098 2.4775 2.0196 1.3101</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="206">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="206">2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 12 12 12 12 14 14 17 17 17 20 23 26 29 17 17 17 20 14 29 23 26 1 1 1 6 6 6 6 6 6 7 7 7 7 7 10 10 10 10 11 11 11 15 15 16 16 17 1 1 1 1 6 6 6 6 6 7 7 7 8 8 8 8 9 9 9 14 14 1 1 1 1 4 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 21 22 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 12 12 12 12 13 13 13 20 20 20 24 25 23 25 1 1 1 1 2 2 2 2 2 2 3 3 3 3 12 12 12 12 13 13 13 23 23 23 27 28 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 10 10 10 10 11 11 11 14 14 14 26 26 29 31</array>
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                        <array dataType="xsd:integer" dictRef="g:atom3" size="358">14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 26 26 26 26 26 26 26 29 29 29 29 29 29 29 20 14 17 17 17 17 17 17 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 14 14 14 14 14 14 14 14 29 29 29 29 29 29 29 23 23 23 23 23 23 23 23 26 26 26 26 26 26 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="358">7 11 16 7 11 16 7 11 16 7 11 16 7 11 16 7 11 16 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 29 1 2 12 23 27 28 1 2 10 11 14 30 31 23 17 6 7 9 14 18 19 4 5 9 21 22 23 1 6 8 14 18 19 1 6 8 14 18 19 1 4 5 8 21 22 23 1 4 5 8 21 22 23 29 1 6 7 10 15 16 17 1 2 3 10 26 30 31 26 1 4 5 12 20 24 25 1 2 12 27 28 29 8 9 18 19 8 9 18 19 8 9 18 19 8 9 18 19 8 9 18 19 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 12 13 24 25 26 12 13 24 25 26 12 13 24 25 26 12 13 24 25 26 36 36 36 36 36 36 36 2 3 27 28 29 2 3 27 28 29 2 3 27 28 29 2 3 27 28 29 2 3 27 28 29 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 37 37 37 37 37 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="358">178.0821 0.1242 -83.2756 105.9703 -71.9877 -155.3874 1.7471 -176.2109 100.3894 -81.317 100.725 17.3253 39.6408 -138.3172 138.2831 -138.3393 43.7027 -39.697 -96.9377 95.3238 25.4915 162.2287 -177.7789 14.4826 -55.3496 81.3875 2.7147 -165.0239 125.1439 -98.119 66.1209 -101.6176 -171.4499 -34.7127 138.5334 -29.2052 -99.0374 37.6997 136.7546 -30.9839 -100.8162 35.921 -39.8966 152.3648 82.5326 -140.7303 100.5035 -94.6174 -17.3427 -165.5804 -178.7582 -13.8791 63.3956 -84.8421 -66.8729 98.0062 175.2809 27.0432 -0.4031 164.476 -118.2493 93.513 -135.4124 29.4667 106.7414 -41.4963 -135.2897 29.5893 106.8641 -41.3736 42.5438 -152.5771 -75.3024 136.4599 -178.788 -1.8115 -87.3932 87.6621 -105.6986 71.2778 -14.3039 160.7515 -2.3852 174.5912 89.0095 -95.9351 79.2464 -103.7772 170.6411 -14.3035 -39.1608 137.8156 52.2339 -132.7107 137.4202 -45.6034 -131.185 43.8703 177.9635 -0.1291 80.3387 -85.3909 99.0745 -79.0181 1.4497 -164.2799 -77.5827 104.3246 -175.2075 19.0629 -2.7931 179.1143 -100.4178 93.8526 40.3803 -137.7123 -57.2444 137.026 -137.8907 44.0167 124.4845 -41.2451 -101.3364 77.645 0.6101 157.2597 -179.366 -0.3847 -77.4195 79.2301 79.7582 -101.2604 -178.2953 -21.6457 2.6017 -178.4169 104.5482 -98.8022 136.871 -44.1476 -121.1825 35.4671 -40.3066 138.6748 61.6399 -141.7105 -77.3374 53.8842 110.6133 1.146 -0.0055 -146.4043 -96.9296 -53.5349 -111.16 -0.2995 129.5188 4.967 142.5661 94.6893 -73.6927 -81.3606 -59.7095 -170.4963 22.6375 -115.1418 81.9989 102.2987 61.2037 171.3896 -22.9008 -85.9099 -103.2419 116.4104 32.7574 87.7893 -20.9532 72.1777 -174.4977 -124.1882 -66.4856 -11.4536 -120.1961 -27.0652 86.2593 136.5689 -33.3581 -88.5017 80.9611 20.8528 175.02 124.8921 -71.6642 65.8558 10.7122 -179.825 120.0667 -85.7661 -135.894 27.5497 -77.8944 52.0974 -3.0716 -121.6817 109.3962 -113.6912 -161.7376 -10.421 -51.7856 1.9895 125.198 -107.9676 6.1562 112.0365 160.821 78.7775 140.3216 -164.458 -50.2776 81.9671 -157.5786 -62.262 -13.8181 -142.5264 163.9284 -87.9782 57.624 8.2173 164.218 -8.4429 -95.8836 162.1992 108.7407 115.7004 28.2598 -73.6574 -127.116 -152.0276 120.5318 18.6146 -34.844 -107.5138 165.0456 63.1283 9.6698 38.2414 -49.1992 -151.1164 155.425 0.7382 -120.5902 -47.0392 115.651 152.2358 119.8969 -1.4314 72.1196 -125.1903 -88.6054 -118.4367 120.2349 -166.2141 -3.5239 33.0609 -153.325 85.3466 158.8976 -38.4122 -1.8273 49.4368 -71.8916 1.6594 164.3496 -159.0656 7.3387 -116.6585 156.1312 114.7113 -40.4913 94.835 -29.1622 -116.3725 -157.7924 47.0051 -161.3365 74.6664 -12.544 -53.9639 150.8336 -109.1317 126.8711 39.6608 -1.7591 -156.9616 -84.3268 -93.9127 10.1178 79.0766 -173.2867 -39.4825 157.7471 0.7598 117.7957 -109.4917 -151.3875 48.7016 -119.4433 -2.4074 130.3052 88.4094 -71.5015 -47.7382 69.2976 -157.9898 160.1145 0.2036 110.7064 -132.2577 0.4549 -41.4409 158.6482 150.793 -92.1711 40.5415 -1.3543 -161.2652 0.0969 -118.9348 -47.1297 147.4999 101.8827 113.5543 -5.4774 66.3276 -99.0427 -144.6599 46.7848 -72.2468 -0.4418 -165.8122 148.5707 -150.0545 90.9139 162.7189 -2.6515 -48.2686 -103.1661 137.8022 -150.3927 44.2369 -1.3803 -16.7063 -18.6103 88.0066 159.9503 -96.355 -126.5131 38.1501</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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>
               <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">One-electron integral symmetry used in STVInt</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 59 out of a maximum of 222</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="105">0.00095 0.00337 0.00423 0.00511 0.00731 0.00906 0.01100 0.01138 0.01175 0.01291 0.01330 0.01391 0.01473 0.01564 0.01737 0.01769 0.01891 0.01934 0.02064 0.02184 0.02453 0.02620 0.02785 0.02844 0.02972 0.03093 0.03104 0.03354 0.03601 0.03945 0.04099 0.04317 0.04623 0.04923 0.05028 0.05211 0.05749 0.05975 0.06164 0.06379 0.06504 0.06665 0.06860 0.07366 0.07526 0.07756 0.07786 0.08062 0.08154 0.08201 0.08345 0.08703 0.08762 0.08889 0.09007 0.09117 0.09254 0.09392 0.09497 0.09616 0.09674 0.09838 0.10047 0.10097 0.10258 0.10466 0.10478 0.10585 0.10678 0.10883 0.10988 0.11164 0.11308 0.11347 0.11505 0.11622 0.11773 0.11858 0.12054 0.12346 0.12472 0.12731 0.12769 0.13048 0.13226 0.13475 0.13633 0.13847 0.14105 0.14344 0.15129 0.16041 0.16193 0.22589 0.23996 0.24472 0.24532 0.24666 0.24896 0.25433 0.25545 0.26496 0.26808 0.28335 0.30705</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-6.89229066e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
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                        <array dataType="xsd:string" dictRef="cc:variable" size="647">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="647">4.78705 4.81280 4.81103 4.78789 4.76578 4.77567 5.53162 5.60290 5.60114 5.44974 5.61489 5.48965 4.46239 4.44467 4.73265 4.70247 2.55588 4.41016 4.47939 4.30853 4.51705 4.48238 4.44556 4.60510 4.24301 4.50825 4.54236 4.99610 4.89703 2.55371 4.43052 4.43496 4.72469 4.74638 2.56010 4.42111 4.44805 4.73305 4.75512 2.56922 4.76630 4.55031 5.41603 5.24525 3.79986 4.54966 4.59466 3.82235 4.51346 4.66657 5.24597 3.82655 4.86783 4.71623 5.29667 3.92433 2.58207 4.65339 4.60407 5.37444 3.84238 4.84329 4.67497 3.92865 2.58217 1.35176 1.38359 1.76862 1.74402 1.51905 2.24685 2.20521 1.51516 1.42408 1.74379 1.78007 2.30413 1.70934 1.55585 2.23550 1.74173 1.76087 1.69667 2.31786 2.25528 1.57035 1.41949 1.41680 1.64670 1.60604 2.28611 2.30334 1.31744 1.48251 2.29259 2.20106 1.53620 2.19001 2.27574 1.50692 1.51162 2.29430 2.00211 1.27882 2.26732 2.00607 1.98661 2.00811 1.84329 1.77583 1.66227 1.48397 1.74874 1.74655 1.74018 1.79551 1.71705 1.65795 1.67429 1.72912 2.70818 1.74990 1.95266 1.49631 1.76163 2.58465 1.69133 1.42432 2.87468 1.44760 1.48244 2.36270 1.90912 2.54240 1.74559 1.57982 1.43300 1.44347 2.40925 1.78331 2.32691 2.28722 1.76654 2.13998 1.73290 1.55728 2.67940 2.63411 1.86355 1.92277 1.45568 1.72880 2.55182 1.63085 1.67451 1.58016 1.50119 1.73291 2.53348 1.69530 2.36186 1.37420 1.37716 1.98294 2.49098 1.70861 1.57522 2.69904 2.66712 1.89757 1.92609 1.47535 1.73182 2.56257 1.55758 2.90973 1.66150 1.52038 1.51544 2.56380 1.71866 1.70357 1.42055 1.41254 2.40443 1.95266 2.42141 1.70246 1.71093 2.77506 2.66398 1.81395 1.98413 1.41952 1.78525 2.59703 1.69254 1.44507 2.86057 1.45818 1.48369 2.37841 1.90803 1.65061 2.50671 1.69186 2.34473 1.40410 1.44949 1.79701 2.32415 2.20061 2.24988 1.68460 1.69756 1.74142 1.71859 1.66774 2.71395 2.71327 1.85680 1.92866 1.37348 1.60776 1.76234 2.57658 1.44561 2.37195 1.42184 1.45637 1.89310 2.57756 1.76615 1.59532 1.46998 1.48986 2.29371 2.34949 1.78036 2.08975 1.78484 2.35199 1.75589 1.73461 2.76475 2.66089 1.87093 1.96584 1.42997 1.64609 1.78521 2.56475 1.47599 2.78981 2.40923 1.41731 1.49985 1.90101 1.65134 2.52773 1.71839 2.35072 1.38341 1.35208 2.16787 2.26039 1.66360 1.80303 2.40495 1.71326 1.74580 3.09555 3.12038 3.12761 3.25274 3.01871 3.01854 3.12189 3.29018 3.38633 3.15284 3.18991 3.07402 3.22947 3.19318 3.06111 3.54975 3.02682 3.07600 3.08852 -0.00102 -1.61065 1.86414 -1.22540 -2.83503 -0.01226 -3.10180 1.57175 -1.44794 1.74570 0.13607 0.67551 -2.41404 2.25952 -2.44493 0.74872 -0.86092 -1.66978 1.58658 0.49967 2.72359 -3.07035 0.18602 -0.90089 1.32302 0.08397 -2.94285 2.25342 -1.80584 1.23703 -1.78979 -2.87670 -0.65279 2.45747 -0.56935 -1.65626 0.56766 2.42637 -0.60045 -1.68736 0.53656 -0.64895 2.60741 1.52050 -2.53877 1.70566 -1.61960 -0.39591 -2.84738 3.13620 -0.18906 1.03463 -1.41684 -1.20245 1.75547 2.97916 0.52770 -0.03329 2.92463 -2.13486 1.69686 -2.40712 0.55080 1.77450 -0.67697 -2.37562 0.58230 1.80599 -0.64547 0.71346 -2.61180 -1.38811 2.44361 -3.11017 -0.04023 -1.51072 1.53722 -1.84999 1.21995 -0.25053 2.79740 -0.01136 3.05858 1.58809 -1.64716 1.39776 -1.81548 2.99722 -0.23803 -0.65989 2.41005 0.93956 -2.29569 2.41537 -0.79788 -2.26836 0.77957 3.11348 0.03747 1.57783 -1.55075 1.74497 -1.33103 0.20932 -2.91926 -1.38217 1.82502 -2.91781 0.23679 -0.04330 -3.11930 -1.57895 1.57566 0.72431 -2.35169 -0.81134 2.34326 -2.39995 0.80723 2.34759 -0.78099 -1.75444 1.34200 -0.13320 2.75348 -3.13806 -0.04162 -1.51682 1.36985 1.34390 -1.84284 2.96515 -0.43137 0.03610 3.13254 1.65734 -1.73917 2.36608 -0.82067 -2.29586 0.59081 -0.71941 2.37703 0.90183 -2.49468 -1.32852 0.92977 1.91092 0.00278 -0.02689 -2.64429 -1.78102 -0.99747 -2.00877 -0.05331 2.27373 0.04223 2.52516 1.67297 -1.31398 -1.36120 -1.06571 -2.97289 0.35627 -2.00529 1.46827 1.72252 1.08465 2.99971 -0.36347 -1.56658 -1.76563 2.04144 0.63445 1.60543 -0.32931 1.40178 -2.92136 -2.04109 -1.09974 -0.12876 -2.06350 -0.33241 1.62764 2.50791 -0.63462 -1.60759 1.60060 0.32644 2.92646 2.05616 -1.38099 1.10193 0.12897 -2.94604 2.06299 -1.62017 -2.49047 0.35556 -1.34374 0.93634 -0.02068 -2.00777 1.92901 -1.79525 -2.64210 -0.05946 -0.84485 0.09573 2.16762 -1.84580 0.20147 1.91469 2.78342 1.37866 2.47446 -2.85434 -0.92591 1.47139 -2.76208 -1.03710 -0.18570 -2.52236 2.83685 -1.56052 1.04899 0.18948 2.81652 -0.16259 -1.79861 2.77437 1.84452 1.93929 0.30327 -1.40694 -2.33678 -2.74328 1.90388 0.19367 -0.73617 -1.97417 2.67299 0.96279 0.03294 0.63841 -0.99761 -2.70782 2.64553 0.05119 -2.07506 -0.77475 1.96762 2.64030 2.00979 -0.11646 1.18385 -2.35696 -1.68428 -1.90600 2.25093 -2.73195 0.01043 0.68311 -2.62971 1.52722 2.82754 -0.71328 -0.04059 0.91036 -1.21589 0.08442 2.82679 -2.78371 0.11667 -2.02731 2.69823 1.93098 -0.70776 1.75157 -0.39241 -1.95006 -2.71730 0.92714 -2.75705 1.38215 -0.17549 -0.94274 2.70171 -1.84131 2.29789 0.74024 -0.02700 -2.66574 -1.49995 -1.65109 0.14495 1.34070 -3.02762 -0.69729 2.71915 0.00229 2.03298 -1.87752 -2.62763 0.82989 -2.06781 -0.03712 2.33557 1.58545 -1.24021 -0.85148 1.17921 -2.73128 2.80178 -0.02388 1.95670 -2.29580 0.07689 -0.67322 2.78430 2.65176 -1.60074 0.77195 0.02183 -2.80383 0.00097 -2.13715 -0.84427 2.61057 1.88550 2.03202 -0.10611 1.18677 -1.64157 -2.36663 0.82713 -1.31099 -0.01811 -2.84645 2.71166 -2.62591 1.51915 2.81203 -0.01631 -0.74138 -1.87219 2.27287 -2.71744 0.73741 0.01234 -1.60137 -1.76194 0.08484 1.25954 3.13907 2.66731 -0.81092</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">0.000015 0.000002 0.000591 0.000069</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 YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.446395e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 14 15 17 17 18 20 20 20 21 23 23 23 24 24 26 26 26 27 29 29 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">2 4 6 8 10 12 14 17 20 23 26 29 26 29 26 29 35 20 23 20 23 14 17 14 17 17 20 17 20 33 14 29 14 29 34 23 26 23 26 32 15 16 17 29 16 18 19 19 21 22 23 22 24 25 26 25 36 27 28 29 28 30 31 31 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="65">2.5332 2.5469 2.5459 2.5337 2.522 2.5271 2.9272 2.965 2.964 2.8838 2.9712 2.905 2.3613 2.352 2.5044 2.4885 1.3525 2.3337 2.3704 2.28 2.3903 2.372 2.3525 2.437 2.2453 2.3857 2.4038 2.6438 2.5914 1.3514 2.3445 2.3469 2.5001 2.5117 1.3547 2.3396 2.3538 2.5047 2.5163 1.3596 2.5222 2.4079 2.8661 2.7756 2.0108 2.4076 2.4314 2.0227 2.3883 2.4695 2.776 2.0249 2.5759 2.4958 2.8028 2.0767 1.3664 2.4625 2.4364 2.844 2.0333 2.5629 2.4739 2.079 1.3664</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="206">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="206">2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 12 12 12 12 14 14 17 17 17 20 23 26 29 17 17 17 20 14 29 23 26 1 1 1 6 6 6 6 6 6 7 7 7 7 7 10 10 10 10 11 11 11 15 15 16 16 17 1 1 1 1 6 6 6 6 6 7 7 7 8 8 8 8 9 9 9 14 14 1 1 1 1 4 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 21 22 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 12 12 12 12 13 13 13 20 20 20 24 25 23 25 1 1 1 1 2 2 2 2 2 2 3 3 3 3 12 12 12 12 13 13 13 23 23 23 27 28 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 10 10 10 10 11 11 11 14 14 14 26 26 29 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="206">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 8 9 9 9 11 11 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="206">4 6 10 12 14 17 20 23 6 8 12 14 17 26 29 8 10 20 23 26 29 10 12 14 23 26 29 12 17 20 23 26 14 17 20 29 20 26 20 23 29 26 29 35 35 20 20 33 33 34 34 32 32 7 11 16 7 10 11 15 16 29 10 11 15 16 29 11 15 16 17 15 16 17 17 29 17 29 29 7 9 18 19 7 8 9 18 19 8 18 19 9 14 18 19 14 18 19 18 19 5 9 21 22 5 8 9 21 22 8 9 21 22 9 21 22 23 21 22 23 23 23 5 13 24 25 5 12 13 24 25 26 12 13 24 25 26 13 20 24 25 20 24 25 24 25 26 26 26 36 36 3 13 27 28 3 12 13 23 27 28 12 23 27 28 13 27 28 29 27 28 29 27 28 29 29 29 3 11 30 31 3 10 11 14 30 31 10 11 14 30 31 11 26 30 31 26 30 31 26 30 31 30 31 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="206">77.4487 79.275 101.3359 99.9241 87.0338 128.7347 126.3474 86.811 81.5923 99.9112 101.9925 132.0147 97.9374 89.1435 128.0844 99.7899 100.8887 97.2098 132.802 129.2185 89.9752 81.3316 81.1799 94.3497 92.0215 130.9881 131.9728 75.4848 84.9392 131.3571 126.1146 88.0202 125.4781 130.3915 86.3425 86.6086 131.4545 114.7113 73.2714 129.9086 114.9383 113.8247 115.0567 105.6112 101.7412 95.2428 85.0285 100.1908 100.0698 99.7072 102.8744 98.3793 94.9938 95.9291 99.0719 155.1681 100.2583 111.8791 85.7338 100.9326 148.0893 96.9089 81.6057 164.707 82.9346 84.9341 135.3718 109.3876 145.6666 100.0152 90.5154 82.1115 82.709 138.0402 102.1695 133.3297 131.0428 101.2194 122.6121 99.2873 89.2259 153.5182 150.9243 106.7728 110.1666 83.4065 99.0529 146.2086 93.4432 95.942 90.5364 86.008 99.2894 145.1576 97.1332 135.3255 78.7376 78.9049 113.6139 142.7225 97.8886 90.2565 154.6409 152.8213 108.7234 110.3592 84.5365 99.2205 146.8208 89.236 166.7101 95.2007 87.1108 86.8234 146.8995 98.4753 97.6091 81.3977 80.9332 137.7684 111.8721 138.7314 97.5391 98.0333 158.9997 152.635 103.9335 113.6841 81.3376 102.2856 148.7982 96.9771 82.7901 163.9011 83.5506 85.0073 136.2667 109.321 94.5743 143.6233 96.9361 134.3482 80.4489 83.0474 102.9578 133.16 126.0876 128.9101 96.5225 97.2651 99.7762 98.4689 95.5591 155.495 155.4627 106.3886 110.504 78.698 92.1163 100.9725 147.6245 82.8267 135.9032 81.4612 83.4388 108.4688 147.685 101.1971 91.4034 84.224 85.3613 131.4247 134.6209 102.0136 119.7328 102.2595 134.7539 100.6051 99.3855 158.4043 152.4591 107.1953 112.635 81.9302 94.3144 102.2807 146.9488 84.571 159.844 138.0421 81.2075 85.9347 108.9192 94.6169 144.8326 98.457 134.6841 79.2613 77.4699 124.211 129.5091 95.3172 103.3041 137.7932 98.1659 100.0266</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
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                     </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="l301">
                  <module cmlx:templateRef="l301.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="6">32 33 34 35 36 37</array>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">3</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="3">1.3010701000e+01 1.9622572000e+00 4.4453796000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="3">1.9682158000e-02 1.3796524000e-01 4.7831935000e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.2194962000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">8.0000000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="24">2 3 4 5 6 7 8 9 10 11 12 13 15 16 18 19 21 22 24 25 27 28 30 31</array>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">5</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="5">9.1849303010e+03 1.3815105503e+03 3.1387147580e+02 8.8053870623e+01 2.7039914905e+01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="5">-2.2294387756e-03 -1.6683029937e-02 -7.5262436116e-02 -1.9376827038e-01 -1.7718020803e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">3</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="3">4.5648731303e+01 4.9664522326e+00 2.0116242047e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="3">-1.0736062573e-01 6.5066293018e-01 5.9712155354e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.5661077013e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.3507221477e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">5</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="5">2.6198233439e+02 6.1306894736e+01 1.9103729887e+01 6.6567720378e+00 2.3959635161e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="5">-9.2729929822e-03 -6.6547669241e-02 -2.4828595903e-01 -4.8703847402e-01 -3.9337850312e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">6.1776161679e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.6993376871e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">5.5000000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="7">1 14 17 20 23 26 29</array>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">2</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="2">1.4000000000e+01 1.2500000000e+01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="2">-2.2490043406e-01 3.3151248555e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">4.0921501803e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">9.7053602586e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">4.4217620170e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">9.2915024334e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.5016314389e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">4</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="4">8.8931117915e+00 5.4689112270e+00 1.3548473007e+00 6.5494867461e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="4">6.9994449475e-02 -2.3547141883e-01 4.6315460007e-01 4.8820184710e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.0428197472e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.0000000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.3000000000e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">3</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="3">5.0044445497e+00 1.7736823324e+00 7.6950591696e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="3">-2.1587364862e-02 2.0958680086e-01 4.3730880599e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.1530878939e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.1754374390e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">F</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.1805100000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">F</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.3348000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">G</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">6.4670000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                     </module>
                     <module cmlx:templateRef="pseudopot">
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">42</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">14</scalar>
                           <module cmlx:templateRef="header">
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">F and up</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">-24.80517707 -4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">9.7145938 4.6805004 9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">180.10310850 24.99722791 24.80517707 4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">P - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">8.1421366 4.6259863 9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">123.77275231 19.53022800 24.80517707 4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">D - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">6.6184148 3.2487516 9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">48.37502229 8.89205274 24.80517707 4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                           </module>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">42</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">14</scalar>
                           <module cmlx:templateRef="header">
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">F and up</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">-24.80517707 -4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">9.7145938 4.6805004 9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">180.10310850 24.99722791 24.80517707 4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">P - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">8.1421366 4.6259863 9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">123.77275231 19.53022800 24.80517707 4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">D - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">6.6184148 3.2487516 9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">48.37502229 8.89205274 24.80517707 4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                           </module>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">42</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">14</scalar>
                           <module cmlx:templateRef="header">
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">F and up</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">-24.80517707 -4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">9.7145938 4.6805004 9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">180.10310850 24.99722791 24.80517707 4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">P - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">8.1421366 4.6259863 9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">123.77275231 19.53022800 24.80517707 4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">D - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">6.6184148 3.2487516 9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">48.37502229 8.89205274 24.80517707 4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                           </module>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">42</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">14</scalar>
                           <module cmlx:templateRef="header">
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">F and up</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">-24.80517707 -4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">9.7145938 4.6805004 9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">180.10310850 24.99722791 24.80517707 4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">P - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">8.1421366 4.6259863 9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">123.77275231 19.53022800 24.80517707 4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">D - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">6.6184148 3.2487516 9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">48.37502229 8.89205274 24.80517707 4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                           </module>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">42</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">14</scalar>
                           <module cmlx:templateRef="header">
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">F and up</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">-24.80517707 -4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">9.7145938 4.6805004 9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">180.10310850 24.99722791 24.80517707 4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">P - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">8.1421366 4.6259863 9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">123.77275231 19.53022800 24.80517707 4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">D - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">6.6184148 3.2487516 9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">48.37502229 8.89205274 24.80517707 4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                           </module>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">42</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">14</scalar>
                           <module cmlx:templateRef="header">
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">F and up</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">-24.80517707 -4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">9.7145938 4.6805004 9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">180.10310850 24.99722791 24.80517707 4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">P - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">8.1421366 4.6259863 9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">123.77275231 19.53022800 24.80517707 4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">D - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">6.6184148 3.2487516 9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">48.37502229 8.89205274 24.80517707 4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                           </module>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">42</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">14</scalar>
                           <module cmlx:templateRef="header">
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">F and up</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">-24.80517707 -4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">9.7145938 4.6805004 9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">180.10310850 24.99722791 24.80517707 4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">P - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">8.1421366 4.6259863 9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">123.77275231 19.53022800 24.80517707 4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">D - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">6.6184148 3.2487516 9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">48.37502229 8.89205274 24.80517707 4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                           </module>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">30</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">31</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">32</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">33</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">34</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">35</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">36</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">37</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                     </module>
                     <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= 4134 DFT=T Ex+Corr=M06L 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>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4</scalar>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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>
                           </list>
                        </list>
                     </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="Mo"
                                 id="a1"
                                 x3="0.0450"
                                 y3="0.1230"
                                 z3="0.0230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-0.2510"
                                 y3="-1.6840"
                                 z3="1.7740">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-0.6710"
                                 y3="-3.7200"
                                 z3="-1.5520">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a4" x3="1.8080" y3="0.7560" z3="1.7260">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a5"
                                 x3="3.4850"
                                 y3="1.1370"
                                 z3="-1.6300">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a6"
                                 x3="-1.4340"
                                 y3="1.3210"
                                 z3="1.7310">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a7"
                                 x3="-3.0370"
                                 y3="2.2290"
                                 z3="-1.5380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a8"
                                 x3="0.3240"
                                 y3="2.0390"
                                 z3="-1.6060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a9" x3="0.6540" y3="3.8830" z3="1.1530">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a10"
                                 x3="-1.6470"
                                 y3="-0.6090"
                                 z3="-1.6910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a11"
                                 x3="-3.4350"
                                 y3="-1.2770"
                                 z3="1.7390">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a12"
                                 x3="1.3360"
                                 y3="-1.1660"
                                 z3="-1.7180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a13"
                                 x3="2.8000"
                                 y3="-2.2640"
                                 z3="1.7340">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="-2.8380"
                                 y3="0.4480"
                                 z3="0.0260">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a15"
                                 x3="-5.2440"
                                 y3="1.0830"
                                 z3="0.5300">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a16"
                                 x3="-5.0300"
                                 y3="-0.3700"
                                 z3="-0.8450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a17"
                                 x3="-1.3910"
                                 y3="2.7930"
                                 z3="-0.0770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a18"
                                 x3="-2.5270"
                                 y3="4.5790"
                                 z3="0.9860">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a19"
                                 x3="-1.7300"
                                 y3="5.1340"
                                 z3="-0.8060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.1940"
                                 y3="2.1920"
                                 z3="-0.0670">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a21"
                                 x3="3.9160"
                                 y3="3.4290"
                                 z3="0.9720">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a22"
                                 x3="3.3410"
                                 y3="4.2810"
                                 z3="-0.7940">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a23"
                                 x3="2.8050"
                                 y3="-0.4890"
                                 z3="-0.0300">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a24"
                                 x3="5.2990"
                                 y3="-0.3770"
                                 z3="0.6670">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a25"
                                 x3="4.8390"
                                 y3="-1.7450"
                                 z3="-0.8280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a26"
                                 x3="0.9650"
                                 y3="-2.7050"
                                 z3="0.0300">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a27"
                                 x3="1.2380"
                                 y3="-5.0190"
                                 z3="0.7480">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a28"
                                 x3="2.4680"
                                 y3="-4.4820"
                                 z3="-0.7880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a29"
                                 x3="-1.7810"
                                 y3="-2.1800"
                                 z3="0.0470">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a30"
                                 x3="-3.0040"
                                 y3="-4.2780"
                                 z3="0.6810">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a31"
                                 x3="-3.9120"
                                 y3="-3.1680"
                                 z3="-0.7410">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.6780"
                                 y3="-3.1160"
                                 z3="1.1400">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.5480"
                                 y3="3.2620"
                                 z3="2.3480">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.6260"
                                 y3="-0.9200"
                                 z3="2.7630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.5340"
                                 y3="-2.9230"
                                 z3="-2.6380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.6020"
                                 y3="0.7170"
                                 z3="-0.0930">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.0330"
                                 y3="-5.3560"
                                 z3="1.4250">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="H6Mo7S24"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1441.1400000000008</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/7Mo.24S.6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;14;17;20;23;26;29;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;19;21;22;24;25;27;28;30;31;32;33;34;35;36;37/rA:37nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.045,.123,.023;-.251,-1.684,1.774;-.671,-3.72,-1.552;1.808,.756,1.726;3.485,1.137,-1.63;-1.434,1.321,1.731;-3.037,2.229,-1.538;.324,2.039,-1.606;.654,3.883,1.153;-1.647,-.609,-1.691;-3.435,-1.277,1.739;1.336,-1.166,-1.718;2.8,-2.264,1.734;-2.838,.448,.026;-5.244,1.083,.53;-5.03,-.37,-.845;-1.391,2.793,-.077;-2.527,4.579,.986;-1.73,5.134,-.806;2.194,2.192,-.067;3.916,3.429,.972;3.341,4.281,-.794;2.805,-.489,-.03;5.299,-.377,.667;4.839,-1.745,-.828;.965,-2.705,.03;1.238,-5.019,.748;2.468,-4.482,-.788;-1.781,-2.18,.047;-3.004,-4.278,.681;-3.912,-3.168,-.741;3.678,-3.116,1.14;.548,3.262,2.348;-2.626,-.92,2.763;-.534,-2.923,-2.638;5.602,.717,-.093;-3.033,-5.356,1.425;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.533548 0.000000 4.214490 3.922241 0.000000 2.531614 3.193021 6.076619 0.000000 3.948950 5.788174 6.392876 3.770971 0.000000 2.557325 3.229762 6.063987 3.290868 5.960431 0.000000 4.046070 5.834613 6.402246 6.024737 6.613427 3.752390 0.000000 2.530324 5.061201 5.844572 3.866597 3.287263 3.839487 3.367053 0.000000 3.973082 5.674166 8.177913 3.382037 4.827025 3.355245 4.858053 3.334864 0.000000 2.517237 3.887244 3.263467 5.047389 5.421223 3.934508 3.163819 3.302116 5.793186 0.000000 4.124931 3.210098 4.943544 5.623371 8.066223 3.279279 4.815513 6.026190 6.609759 3.925311 0.000000 2.521762 3.870524 3.252464 3.972154 3.151151 5.074807 5.539093 3.362843 5.848091 3.034677 5.892844 0.000000 4.026824 3.105898 4.996556 3.178762 4.832445 5.547882 8.060000 5.983476 6.536703 5.851962 6.312640 3.907071 0.000000 2.901262 3.780674 4.955623 4.956832 6.572472 2.374946 2.378583 3.897813 5.026273 2.341756 2.503278 4.803000 6.485310 0.000000 5.399275 5.842420 6.950961 7.160171 8.992439 4.001893 3.234314 6.039789 6.558547 4.553473 3.209947 7.308071 8.795337 2.538913 0.000000 5.172243 5.605765 5.542854 7.391628 8.682885 4.735660 3.347701 5.920111 7.374813 3.495358 3.169184 6.474697 8.458568 2.496523 2.011872 0.000000 3.033314 4.976880 6.716636 4.199259 5.378617 2.331844 2.271989 2.418177 2.623552 3.774140 4.903131 5.079674 6.813035 2.757434 4.258892 4.882286 0.000000 5.234357 6.710163 8.874659 5.827105 7.405063 3.516282 3.486141 4.615004 3.260532 5.903903 5.973626 7.432322 8.704199 4.252468 4.451072 5.840391 2.368599 0.000000 5.380333 7.438344 8.948258 6.172143 6.622025 4.589439 3.268501 3.799729 3.329585 5.811382 7.105278 7.065557 9.038966 4.886562 5.526635 6.417596 2.475206 2.038259 0.000000 2.984470 4.938692 6.735369 2.329365 2.285317 4.141718 5.434020 2.426691 2.592196 5.023570 6.854286 3.839027 4.844252 5.326463 7.543881 7.704239 3.635041 5.393924 4.959764 0.000000 5.178308 6.644536 8.861114 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2.680268 5.764285 7.256271 6.110203 7.932269 9.980598 10.297054 4.462505 6.162664 8.862082 7.574769 0.000000 6.438876 4.620055 4.137399 7.802719 9.694142 6.872610 8.143194 8.668474 9.951235 5.845037 4.110771 6.820756 6.609072 5.973411 6.866605 5.831047 8.447388 9.957559 10.803484 9.301607 11.210265 11.765356 7.738666 9.735873 8.948950 4.995781 4.337435 5.993517 3.681489 1.310138 3.201803 7.080702 9.377922 4.651235 5.354667 10.665312 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">H6Mo7S24</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="Mo"
                                 id="a1"
                                 x3="0.055961"
                                 y3="0.128039"
                                 z3="0.021272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-0.333084"
                                 y3="-1.665023"
                                 z3="1.768395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-0.85184"
                                 y3="-3.670767"
                                 z3="-1.562049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="1.846818"
                                 y3="0.667727"
                                 z3="1.727331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a5"
                                 x3="3.544732"
                                 y3="0.969806"
                                 z3="-1.626184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a6"
                                 x3="-1.362436"
                                 y3="1.396077"
                                 z3="1.730113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a7"
                                 x3="-2.913744"
                                 y3="2.390319"
                                 z3="-1.538734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a8"
                                 x3="0.433408"
                                 y3="2.030587"
                                 z3="-1.603653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a9"
                                 x3="0.8532"
                                 y3="3.85022"
                                 z3="1.159321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a10"
                                 x3="-1.668984"
                                 y3="-0.514095"
                                 z3="-1.695908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a11"
                                 x3="-3.492364"
                                 y3="-1.09733"
                                 z3="1.730926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a12"
                                 x3="1.282032"
                                 y3="-1.221304"
                                 z3="-1.720941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a13"
                                 x3="2.684696"
                                 y3="-2.398619"
                                 z3="1.730387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="-2.806897"
                                 y3="0.59853"
                                 z3="0.02195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a15"
                                 x3="-5.178243"
                                 y3="1.35352"
                                 z3="0.524729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a16"
                                 x3="-5.036504"
                                 y3="-0.105806"
                                 z3="-0.852917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a17"
                                 x3="-1.242956"
                                 y3="2.867483"
                                 z3="-0.074931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a18"
                                 x3="-2.288309"
                                 y3="4.706644"
                                 z3="0.990425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a19"
                                 x3="-1.462223"
                                 y3="5.224035"
                                 z3="-0.799655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.307019"
                                 y3="2.085791"
                                 z3="-0.062432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a21"
                                 x3="4.088245"
                                 y3="3.232055"
                                 z3="0.980778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a22"
                                 x3="3.559092"
                                 y3="4.115454"
                                 z3="-0.784126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a23"
                                 x3="2.781509"
                                 y3="-0.622763"
                                 z3="-0.030098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a24"
                                 x3="5.277195"
                                 y3="-0.638471"
                                 z3="0.669685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a25"
                                 x3="4.750235"
                                 y3="-1.978563"
                                 z3="-0.828485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a26"
                                 x3="0.831649"
                                 y3="-2.742908"
                                 z3="0.023634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a27"
                                 x3="0.986379"
                                 y3="-5.069134"
                                 z3="0.737343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a28"
                                 x3="2.24371"
                                 y3="-4.592127"
                                 z3="-0.796328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a29"
                                 x3="-1.884279"
                                 y3="-2.079634"
                                 z3="0.038847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a30"
                                 x3="-3.212605"
                                 y3="-4.114261"
                                 z3="0.667445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a31"
                                 x3="-4.061661"
                                 y3="-2.956999"
                                 z3="-0.753293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.51912"
                                 y3="-3.292822"
                                 z3="1.135609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.714561"
                                 y3="3.233088"
                                 z3="2.352982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.667487"
                                 y3="-0.783699"
                                 z3="2.75646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.673456"
                                 y3="-2.879638"
                                 z3="-2.646331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.63603"
                                 y3="0.440248"
                                 z3="-0.087841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.296963"
                                 y3="-5.190838"
                                 z3="1.409285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="H6Mo7S24"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1441.1400000000008</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/7Mo.24S.6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;14;17;20;23;26;29;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;19;21;22;24;25;27;28;30;31;32;33;34;35;36;37/rA:37nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.056,.128,.0213;-.3331,-1.665,1.7684;-.8518,-3.6708,-1.562;1.8468,.6677,1.7273;3.5447,.9698,-1.6262;-1.3624,1.3961,1.7301;-2.9137,2.3903,-1.5387;.4334,2.0306,-1.6037;.8532,3.8502,1.1593;-1.669,-.5141,-1.6959;-3.4924,-1.0973,1.7309;1.282,-1.2213,-1.7209;2.6847,-2.3986,1.7304;-2.8069,.5985,.022;-5.1782,1.3535,.5247;-5.0365,-.1058,-.8529;-1.243,2.8675,-.0749;-2.2883,4.7066,.9904;-1.4622,5.224,-.7997;2.307,2.0858,-.0624;4.0882,3.2321,.9808;3.5591,4.1155,-.7841;2.7815,-.6228,-.0301;5.2772,-.6385,.6697;4.7502,-1.9786,-.8285;.8316,-2.7429,.0236;.9864,-5.0691,.7373;2.2437,-4.5921,-.7963;-1.8843,-2.0796,.0388;-3.2126,-4.1143,.6674;-4.0617,-2.957,-.7533;3.5191,-3.2928,1.1356;.7146,3.2331,2.353;-2.6675,-.7837,2.7565;-.6735,-2.8796,-2.6463;5.636,.4402,-.0878;-3.297,-5.1908,1.4093;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.state">
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="-0.02409"
                                 y3="0.130628"
                                 z3="0.035388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-0.264581"
                                 y3="-1.656796"
                                 z3="1.814257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-0.688281"
                                 y3="-3.681045"
                                 z3="-1.48849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="1.787992"
                                 y3="0.767096"
                                 z3="1.708067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a5"
                                 x3="3.456132"
                                 y3="1.100753"
                                 z3="-1.633598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a6"
                                 x3="-1.489451"
                                 y3="1.341688"
                                 z3="1.728864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a7"
                                 x3="-3.074376"
                                 y3="2.218381"
                                 z3="-1.487267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a8"
                                 x3="0.285246"
                                 y3="1.980829"
                                 z3="-1.667774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a9"
                                 x3="0.647574"
                                 y3="3.841007"
                                 z3="1.197758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a10"
                                 x3="-1.751462"
                                 y3="-0.608613"
                                 z3="-1.646864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a11"
                                 x3="-3.439244"
                                 y3="-1.337346"
                                 z3="1.854473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a12"
                                 x3="1.290062"
                                 y3="-1.154742"
                                 z3="-1.698718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a13"
                                 x3="2.772134"
                                 y3="-2.254024"
                                 z3="1.796921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="-2.939177"
                                 y3="0.385569"
                                 z3="0.113167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a15"
                                 x3="-5.166237"
                                 y3="1.295369"
                                 z3="0.870806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="S"
                                 id="a16"
                                 x3="-5.19444"
                                 y3="-0.100291"
                                 z3="-0.57648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="Mo"
                                 id="a17"
                                 x3="-1.366626"
                                 y3="2.768632"
                                 z3="-0.137404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a18"
                                 x3="-2.41447"
                                 y3="4.719358"
                                 z3="0.807638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a19"
                                 x3="-1.446313"
                                 y3="5.064259"
                                 z3="-0.934504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.120382"
                                 y3="2.170274"
                                 z3="-0.126864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a21"
                                 x3="3.855548"
                                 y3="3.552585"
                                 z3="0.757784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a22"
                                 x3="3.08181"
                                 y3="4.285205"
                                 z3="-0.964126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="2.784299"
                                 y3="-0.522793"
                                 z3="-0.013043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a24"
                                 x3="5.275774"
                                 y3="-0.476399"
                                 z3="0.639549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a25"
                                 x3="4.740763"
                                 y3="-1.835084"
                                 z3="-0.83704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a26"
                                 x3="0.979844"
                                 y3="-2.665527"
                                 z3="0.079374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a27"
                                 x3="1.096669"
                                 y3="-4.992009"
                                 z3="0.877929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a28"
                                 x3="2.371979"
                                 y3="-4.532152"
                                 z3="-0.637454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a29"
                                 x3="-1.817376"
                                 y3="-2.153246"
                                 z3="0.118823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a30"
                                 x3="-2.812314"
                                 y3="-4.373689"
                                 z3="0.923977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a31"
                                 x3="-3.904288"
                                 y3="-3.327391"
                                 z3="-0.502647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.663698"
                                 y3="-3.121133"
                                 z3="1.247691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.536163"
                                 y3="3.179287"
                                 z3="2.370747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.625953"
                                 y3="-0.902089"
                                 z3="2.846666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.645984"
                                 y3="-2.921542"
                                 z3="-2.606815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.639295"
                                 y3="0.584051"
                                 z3="-0.141642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.100698"
                                 y3="-5.211058"
                                 z3="0.111853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="H6Mo7S24"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1441.1400000000008</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/7Mo.24S.6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;14;17;20;23;26;29;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;19;21;22;24;25;27;28;30;31;32;33;34;35;36;37/rA:37nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0241,.1306,.0354;-.2646,-1.6568,1.8143;-.6883,-3.681,-1.4885;1.788,.7671,1.7081;3.4561,1.1008,-1.6336;-1.4895,1.3417,1.7289;-3.0744,2.2184,-1.4873;.2852,1.9808,-1.6678;.6476,3.841,1.1978;-1.7515,-.6086,-1.6469;-3.4392,-1.3373,1.8545;1.2901,-1.1547,-1.6987;2.7721,-2.254,1.7969;-2.9392,.3856,.1132;-5.1662,1.2954,.8708;-5.1944,-.1003,-.5765;-1.3666,2.7686,-.1374;-2.4145,4.7194,.8076;-1.4463,5.0643,-.9345;2.1204,2.1703,-.1269;3.8555,3.5526,.7578;3.0818,4.2852,-.9641;2.7843,-.5228,-.013;5.2758,-.4764,.6395;4.7408,-1.8351,-.837;.9798,-2.6655,.0794;1.0967,-4.992,.8779;2.372,-4.5322,-.6375;-1.8174,-2.1532,.1188;-2.8123,-4.3737,.924;-3.9043,-3.3274,-.5026;3.6637,-3.1211,1.2477;.5362,3.1793,2.3707;-2.626,-.9021,2.8467;-.646,-2.9215,-2.6068;5.6393,.5841,-.1416;-2.1007,-5.2111,.1119;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.876663 0.000000 5.371467 3.829497 3.288049 6.943003 8.706556 5.921431 7.024112 7.529406 8.917792 4.680857 3.237011 5.836920 6.036644 4.829497 6.138567 5.117405 7.364054 9.102490 9.715697 8.261913 10.359239 10.643405 6.857805 8.982591 8.160555 4.244012 3.957852 5.416647 2.562917 0.000000 5.225257 4.626705 3.382256 7.352152 8.663907 5.710637 5.693313 6.861991 8.660067 3.651801 3.119705 5.756064 7.142460 3.885452 4.984857 3.476222 6.613216 8.287736 8.754880 8.164691 10.446904 10.342637 7.269297 9.680202 8.779277 4.963020 5.448534 6.392273 2.473872 2.079039 0.000000 5.063931 4.230444 5.171064 4.341490 5.115587 6.833976 9.021753 6.778192 7.587548 6.634392 7.348595 4.264054 1.359565 7.561882 9.880045 9.535182 7.868416 9.930310 9.893170 5.680687 6.694425 7.751424 3.018967 3.156461 2.675835 2.962365 3.197896 2.685756 5.679200 6.603970 7.770498 0.000000 3.880993 4.933414 7.965998 2.797300 5.374132 2.809251 5.370623 4.220060 1.351366 5.976839 6.039070 5.992722 5.903364 4.997951 6.190019 7.230600 3.174911 3.677141 4.290456 3.125047 3.709355 4.338750 4.943882 6.230971 7.287830 6.293575 8.325428 8.478548 6.248696 8.387662 8.385156 7.123062 0.000000 3.967302 2.685429 5.501885 4.854431 7.815107 2.752391 5.359234 6.096430 5.994317 4.587230 1.354746 6.004959 5.662953 3.037794 3.896908 4.354071 4.895383 5.983563 7.161432 6.388192 8.137408 8.602832 6.131283 8.215222 8.289070 4.875387 5.870374 7.091951 3.108105 3.972842 4.328293 6.858614 5.184892 0.000000 4.084572 4.614210 1.352511 6.176447 5.826951 6.138785 5.793900 5.077621 7.866393 2.737376 5.496824 2.773896 5.614446 4.857368 7.092875 5.724524 6.244629 8.553911 8.198181 6.303136 8.573135 8.278411 4.924276 7.182258 5.773174 3.150313 4.412155 3.947220 3.064563 4.389557 3.899844 5.785361 7.962016 6.143202 0.000000 5.684264 6.610801 7.748759 4.276384 2.694275 7.408901 8.967151 5.739852 6.108931 7.636192 9.491897 4.935961 4.475859 8.584550 10.876146 10.864034 7.338619 9.103023 8.420613 3.859931 3.578116 4.573374 3.064742 1.366368 2.672668 5.684988 7.264119 6.090708 7.947489 9.856187 10.320353 4.422852 6.252144 8.913637 7.607299 0.000000 5.731645 4.347675 2.626206 7.308087 8.588592 6.776933 7.661709 7.783511 9.522189 4.939388 4.453546 5.588302 5.943735 5.659088 7.232367 6.013733 8.017259 9.959705 10.349165 8.506384 10.615815 10.871758 6.771900 8.781105 7.687859 3.996314 3.295149 4.585544 3.070918 1.366429 2.679319 6.235878 9.080392 5.130527 3.840473 9.672385 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">H6Mo7S24</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="Mo"
                                 id="a1"
                                 x3="0.004552"
                                 y3="0.139711"
                                 z3="0.008918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-0.226983"
                                 y3="-1.70874"
                                 z3="1.725519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-0.518852"
                                 y3="-3.638541"
                                 z3="-1.647302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="1.759598"
                                 y3="0.77174"
                                 z3="1.742972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a5"
                                 x3="3.493839"
                                 y3="1.255426"
                                 z3="-1.546284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a6"
                                 x3="-1.532113"
                                 y3="1.256841"
                                 z3="1.703761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a7"
                                 x3="-3.066742"
                                 y3="2.191453"
                                 z3="-1.520442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a8"
                                 x3="0.301417"
                                 y3="2.050354"
                                 z3="-1.62846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a9"
                                 x3="0.546493"
                                 y3="3.828355"
                                 z3="1.300953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a10"
                                 x3="-1.662776"
                                 y3="-0.592417"
                                 z3="-1.735866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a11"
                                 x3="-3.409361"
                                 y3="-1.476403"
                                 z3="1.70027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a12"
                                 x3="1.393091"
                                 y3="-1.05446"
                                 z3="-1.732407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a13"
                                 x3="2.824702"
                                 y3="-2.223055"
                                 z3="1.761778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="-2.917492"
                                 y3="0.313406"
                                 z3="0.025368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a15"
                                 x3="-5.185626"
                                 y3="1.138509"
                                 z3="0.75771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a16"
                                 x3="-5.142082"
                                 y3="-0.211081"
                                 z3="-0.732259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a17"
                                 x3="-1.406192"
                                 y3="2.744705"
                                 z3="-0.114098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a18"
                                 x3="-2.52897"
                                 y3="4.635714"
                                 z3="0.865631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a19"
                                 x3="-1.531147"
                                 y3="5.061339"
                                 z3="-0.841571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.09489"
                                 y3="2.24052"
                                 z3="-0.039339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a21"
                                 x3="3.770443"
                                 y3="3.640521"
                                 z3="0.928496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a22"
                                 x3="3.016298"
                                 y3="4.405942"
                                 z3="-0.787829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a23"
                                 x3="2.830325"
                                 y3="-0.435923"
                                 z3="0.006954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a24"
                                 x3="5.303986"
                                 y3="-0.342987"
                                 z3="0.719582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a25"
                                 x3="4.840696"
                                 y3="-1.668371"
                                 z3="-0.810548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a26"
                                 x3="1.084235"
                                 y3="-2.628364"
                                 z3="-0.009691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a27"
                                 x3="1.247124"
                                 y3="-4.974871"
                                 z3="0.719164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a28"
                                 x3="2.543534"
                                 y3="-4.433259"
                                 z3="-0.750614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a29"
                                 x3="-1.726265"
                                 y3="-2.193164"
                                 z3="-0.020796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a30"
                                 x3="-2.677507"
                                 y3="-4.463899"
                                 z3="0.691556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a31"
                                 x3="-3.765119"
                                 y3="-3.402957"
                                 z3="-0.727566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.752254"
                                 y3="-3.04807"
                                 z3="1.207327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.426649"
                                 y3="3.12722"
                                 z3="2.449969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.631332"
                                 y3="-1.05088"
                                 z3="2.724446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.472034"
                                 y3="-2.843294"
                                 z3="-2.740315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.655781"
                                 y3="0.750977"
                                 z3="-0.019637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.9246"
                                 y3="-5.255762"
                                 z3="-0.128938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="H6Mo7S24"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1441.1400000000008</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/7Mo.24S.6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;14;17;20;23;26;29;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;19;21;22;24;25;27;28;30;31;32;33;34;35;36;37/rA:37nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0046,.1397,.0089;-.227,-1.7087,1.7255;-.5189,-3.6385,-1.6473;1.7596,.7717,1.743;3.4938,1.2554,-1.5463;-1.5321,1.2568,1.7038;-3.0667,2.1915,-1.5204;.3014,2.0504,-1.6285;.5465,3.8284,1.301;-1.6628,-.5924,-1.7359;-3.4094,-1.4764,1.7003;1.3931,-1.0545,-1.7324;2.8247,-2.2231,1.7618;-2.9175,.3134,.0254;-5.1856,1.1385,.7577;-5.1421,-.2111,-.7323;-1.4062,2.7447,-.1141;-2.529,4.6357,.8656;-1.5311,5.0613,-.8416;2.0949,2.2405,-.0393;3.7704,3.6405,.9285;3.0163,4.4059,-.7878;2.8303,-.4359,.007;5.304,-.343,.7196;4.8407,-1.6684,-.8105;1.0842,-2.6284,-.0097;1.2471,-4.9749,.7192;2.5435,-4.4333,-.7506;-1.7263,-2.1932,-.0208;-2.6775,-4.4639,.6916;-3.7651,-3.403,-.7276;3.7523,-3.0481,1.2073;.4266,3.1272,2.45;-2.6313,-1.0509,2.7244;-.472,-2.8433,-2.7403;5.6558,.751,-.0196;-1.9246,-5.2558,-.1289;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0479187 0.0459801 0.0266947</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= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 42.</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= 963 963 963 963 963 MxSgAt= 37 MxSgA2= 37.</array>
                     </list>
                  </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">One-electron integral symmetry used in STVInt</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= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 42.</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= 963 963 963 963 963 MxSgAt= 37 MxSgA2= 37.</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.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="37">Mo S S S S S S S S S S S S Mo S S Mo S S Mo S S Mo S S Mo S S Mo S S H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="37">95 33 33 33 33 33 33 33 33 33 33 33 33 95 33 33 95 33 33 95 33 33 95 33 33 95 33 33 95 33 33 1 1 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="37">0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="37">-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="37">-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="37">-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="37">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="37">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="37">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="37">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="37">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="37">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.anisospin">
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Mo</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">95</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Mo</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">95</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Mo</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">95</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Mo</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">95</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Mo</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">95</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Mo</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">95</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Mo</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">95</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-6.44249128e-01 -1.78059920e+00 1.15480112e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">42 16 16 16 16 16 16 16 16 16 16 16 16 42 16 16 42 16 16 42 16 16 42 16 16 42 16 16 42 16 16 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005833382 -0.006842727 0.002384007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001810866 0.001857238 -0.001693950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000594566 0.000312224 0.000239030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000131777 0.001753896 -0.000753423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001607398 0.000062028 0.001142287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000038407 0.000305662 -0.000270538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000441666 -0.001049400 0.001063263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000361741 0.000612614 0.000584955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000050403 -0.000701071 0.000134416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000672712 -0.000793646 -0.000231092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001485143 -0.000021643 -0.001396783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000162608 -0.000835260 -0.000088768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000705629 0.000069044 -0.000409519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005020830 -0.006754519 0.000993528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001257461 -0.000925835 -0.002536771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000214927 0.006384838 0.000371131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003718115 0.001120545 -0.002177558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001333846 0.002791804 -0.004355204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001144258 -0.002606823 0.005725545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002543204 0.001061364 -0.000238756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002138357 0.002374997 -0.003545816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000878968 -0.002941037 0.003355053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003338559 -0.001056454 -0.001084491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001324621 -0.000665343 0.000120525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001891872 0.001314995 0.000202381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003041277 0.001362577 -0.002502438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002713439 0.000125525 -0.002702478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003611898 -0.000225736 0.003527364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014563864 0.014415884 0.005890117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040954361 0.022652247 0.007352275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030127707 -0.005663387 -0.013435967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000410187 0.000390247 0.000720643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000072998 0.000484691 0.000161818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000227899 -0.000248958 0.000042506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000490002 -0.000251204 -0.000309639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000587517 -0.000273552 -0.000123165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021600193 -0.027595827 0.003845515</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.040954361</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007051752</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /software/commercial/gaussian/g16/AVX2/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">open</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">-10036.5689522367</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-10036.5689528137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000577005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-10036.5689077203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000045093355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-10036.5689481528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040432522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-10036.5689504475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002294688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-10036.5689506683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000220789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-10036.5689524142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001745942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-10036.5689530130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000598709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-10036.5689530789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-10036.5689530815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-10036.5689530853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-10036.5689530876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-10036.5689530882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-10036.5689530876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-10036.5689530879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-10036.5689530875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000426</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">-10036.5689531</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">-0.0000</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.702021458842e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.964473140554e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.692954151639e+04</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">NGot= 14898167808 LenX= 14896201218 LenY= 14895233946</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 350 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /software/commercial/gaussian/g16/AVX2/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="37">Mo S S S S S S S S S S S S Mo S S Mo S S Mo S S Mo S S Mo S S Mo S S H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="37">95 33 33 33 33 33 33 33 33 33 33 33 33 95 33 33 95 33 33 95 33 33 95 33 33 95 33 33 95 33 33 1 1 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="37">0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="37">-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="37">-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="37">-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="37">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="37">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="37">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="37">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="37">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="37">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.anisospin">
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Mo</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">95</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Mo</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">95</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Mo</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">95</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Mo</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">95</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Mo</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">95</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Mo</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">95</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Mo</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">95</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
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                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
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                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
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                     <scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
            </module>
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         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT758672.900S</scalar>
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                     <module cmlx:templateRef="l601.state">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.0896 -5.9432 6.0328 7.3785 2.3180 2.7183</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">130.2866 -94.1571 -0.1104 -47.5174 13.5286 31.1045 -18.7828 0.7129 -0.3848 -2.2430</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-21197.9375 -20687.1871 -3715.3813 72.8382 180.8092 145.1224 -141.2213 -25.6997 60.2743 -7096.2915 -4213.9645 -4022.6784 52.9612 -41.3052 4.4498</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="612">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals:</array>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="610">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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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               <property dictRef="cc:occupiedorbs">
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;14;17;20;23;26;29;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;19;21;22;24;25;27;28;30;31;32;33;34;35;36;37/rA:37nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0241,.1306,.0354;-.2646,-1.6568,1.8143;-.6883,-3.681,-1.4885;1.788,.7671,1.7081;3.4561,1.1008,-1.6336;-1.4895,1.3417,1.7289;-3.0744,2.2184,-1.4873;.2852,1.9808,-1.6678;.6476,3.841,1.1978;-1.7515,-.6086,-1.6469;-3.4392,-1.3373,1.8545;1.2901,-1.1547,-1.6987;2.7721,-2.254,1.7969;-2.9392,.3856,.1132;-5.1662,1.2954,.8708;-5.1944,-.1003,-.5765;-1.3666,2.7686,-.1374;-2.4145,4.7194,.8076;-1.4463,5.0643,-.9345;2.1204,2.1703,-.1269;3.8555,3.5526,.7578;3.0818,4.2852,-.9641;2.7843,-.5228,-.013;5.2758,-.4764,.6395;4.7408,-1.8351,-.837;.9798,-2.6655,.0794;1.0967,-4.992,.8779;2.372,-4.5322,-.6375;-1.8174,-2.1532,.1188;-2.8123,-4.3737,.924;-3.9043,-3.3274,-.5026;3.6637,-3.1211,1.2477;.5362,3.1793,2.3707;-2.626,-.9021,2.8467;-.646,-2.9215,-2.6068;5.6393,.5841,-.1416;-2.1007,-5.2111,.1119;</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 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-NODE1279</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">RRABBAN</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Checking optimization</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(H6Mo7S24)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UM06L</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">Gen/Auto</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">Geom=AllCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=Check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GenChk</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">UM06L/Gen/Auto</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Mo"
                        id="a1"
                        x3="-0.02409"
                        y3="0.130628"
                        z3="0.035388">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="-0.264581"
                        y3="-1.656796"
                        z3="1.814257">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a3"
                        x3="-0.688281"
                        y3="-3.681045"
                        z3="-1.48849">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a4"
                        x3="1.787992"
                        y3="0.767096"
                        z3="1.708067">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a5"
                        x3="3.456132"
                        y3="1.100753"
                        z3="-1.633598">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a6"
                        x3="-1.489451"
                        y3="1.341688"
                        z3="1.728864">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a7"
                        x3="-3.074376"
                        y3="2.218381"
                        z3="-1.487267">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a8"
                        x3="0.285246"
                        y3="1.980829"
                        z3="-1.667774">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a9"
                        x3="0.647574"
                        y3="3.841007"
                        z3="1.197758">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a10"
                        x3="-1.751462"
                        y3="-0.608613"
                        z3="-1.646864">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a11"
                        x3="-3.439244"
                        y3="-1.337346"
                        z3="1.854473">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a12"
                        x3="1.290062"
                        y3="-1.154742"
                        z3="-1.698718">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a13"
                        x3="2.772134"
                        y3="-2.254024"
                        z3="1.796921">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Mo"
                        id="a14"
                        x3="-2.939177"
                        y3="0.385569"
                        z3="0.113167">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a15"
                        x3="-5.166237"
                        y3="1.295369"
                        z3="0.870806">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a16"
                        x3="-5.19444"
                        y3="-0.100291"
                        z3="-0.57648">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Mo"
                        id="a17"
                        x3="-1.366626"
                        y3="2.768632"
                        z3="-0.137404">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a18"
                        x3="-2.41447"
                        y3="4.719358"
                        z3="0.807638">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a19"
                        x3="-1.446313"
                        y3="5.064259"
                        z3="-0.934504">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Mo"
                        id="a20"
                        x3="2.120382"
                        y3="2.170274"
                        z3="-0.126864">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a21"
                        x3="3.855548"
                        y3="3.552585"
                        z3="0.757784">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a22"
                        x3="3.08181"
                        y3="4.285205"
                        z3="-0.964126">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Mo"
                        id="a23"
                        x3="2.784299"
                        y3="-0.522793"
                        z3="-0.013043">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a24"
                        x3="5.275774"
                        y3="-0.476399"
                        z3="0.639549">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a25"
                        x3="4.740763"
                        y3="-1.835084"
                        z3="-0.83704">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Mo"
                        id="a26"
                        x3="0.979844"
                        y3="-2.665527"
                        z3="0.079374">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a27"
                        x3="1.096669"
                        y3="-4.992009"
                        z3="0.877929">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a28"
                        x3="2.371979"
                        y3="-4.532152"
                        z3="-0.637454">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Mo"
                        id="a29"
                        x3="-1.817376"
                        y3="-2.153246"
                        z3="0.118823">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a30"
                        x3="-2.812314"
                        y3="-4.373689"
                        z3="0.923977">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a31"
                        x3="-3.904288"
                        y3="-3.327391"
                        z3="-0.502647">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a32"
                        x3="3.663698"
                        y3="-3.121133"
                        z3="1.247691">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a33"
                        x3="0.536163"
                        y3="3.179287"
                        z3="2.370747">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.625953"
                        y3="-0.902089"
                        z3="2.846666">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.645984"
                        y3="-2.921542"
                        z3="-2.606815">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a36"
                        x3="5.639295"
                        y3="0.584051"
                        z3="-0.141642">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.100698"
                        y3="-5.211058"
                        z3="0.111853">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="H6Mo7S24"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1441.1400000000008</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/7Mo.24S.6H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;14;17;20;23;26;29;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;19;21;22;24;25;27;28;30;31;32;33;34;35;36;37/rA:37nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0241,.1306,.0354;-.2646,-1.6568,1.8143;-.6883,-3.681,-1.4885;1.788,.7671,1.7081;3.4561,1.1008,-1.6336;-1.4895,1.3417,1.7289;-3.0744,2.2184,-1.4873;.2852,1.9808,-1.6678;.6476,3.841,1.1978;-1.7515,-.6086,-1.6469;-3.4392,-1.3373,1.8545;1.2901,-1.1547,-1.6987;2.7721,-2.254,1.7969;-2.9392,.3856,.1132;-5.1662,1.2954,.8708;-5.1944,-.1003,-.5765;-1.3666,2.7686,-.1374;-2.4145,4.7194,.8076;-1.4463,5.0643,-.9345;2.1204,2.1703,-.1269;3.8555,3.5526,.7578;3.0818,4.2852,-.9641;2.7843,-.5228,-.013;5.2758,-.4764,.6395;4.7408,-1.8351,-.837;.9798,-2.6655,.0794;1.0967,-4.992,.8779;2.372,-4.5322,-.6375;-1.8174,-2.1532,.1188;-2.8123,-4.3737,.924;-3.9043,-3.3274,-.5026;3.6637,-3.1211,1.2477;.5362,3.1793,2.3707;-2.626,-.9021,2.8467;-.646,-2.9215,-2.6068;5.6393,.5841,-.1416;-2.1007,-5.2111,.1119;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Checking optimization</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">98 32 32 32 32 32 32 32 32 32 32 32 32 98 32 32 98 32 32 98 32 32 98 32 32 98 32 32 98 32 32 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">206.6400000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /software/commercial/gaussian/g16/AVX2/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "7.chk"</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 14 15 17 17 18 20 20 20 21 23 23 23 24 24 26 26 26 27 29 29 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">2 4 6 8 10 12 14 17 20 23 26 29 26 29 26 29 35 20 23 20 23 14 17 14 17 17 20 17 20 33 14 29 14 29 34 23 26 23 26 32 15 16 17 29 16 18 19 19 21 22 23 22 24 25 26 25 36 27 28 29 28 30 31 31 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="65">2.5332 2.5469 2.5459 2.5337 2.522 2.5271 2.9272 2.965 2.964 2.8838 2.9712 2.905 2.3613 2.352 2.5044 2.4885 1.3525 2.3337 2.3704 2.28 2.3903 2.372 2.3525 2.437 2.2453 2.3857 2.4038 2.6438 2.5914 1.3514 2.3445 2.3469 2.5001 2.5117 1.3547 2.3396 2.3538 2.5047 2.5163 1.3596 2.5222 2.4079 2.8661 2.7756 2.0108 2.4076 2.4314 2.0227 2.3883 2.4695 2.776 2.0249 2.5759 2.4958 2.8028 2.0767 1.3664 2.4625 2.4364 2.844 2.0333 2.5629 2.4739 2.079 1.3664</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="206">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="206">2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 12 12 12 12 14 14 17 17 17 20 23 26 29 17 17 17 20 14 29 23 26 1 1 1 6 6 6 6 6 6 7 7 7 7 7 10 10 10 10 11 11 11 15 15 16 16 17 1 1 1 1 6 6 6 6 6 7 7 7 8 8 8 8 9 9 9 14 14 1 1 1 1 4 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 21 22 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 12 12 12 12 13 13 13 20 20 20 24 25 23 25 1 1 1 1 2 2 2 2 2 2 3 3 3 3 12 12 12 12 13 13 13 23 23 23 27 28 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 10 10 10 10 11 11 11 14 14 14 26 26 29 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="206">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 8 9 9 9 11 11 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="206">4 6 10 12 14 17 20 23 6 8 12 14 17 26 29 8 10 20 23 26 29 10 12 14 23 26 29 12 17 20 23 26 14 17 20 29 20 26 20 23 29 26 29 35 35 20 20 33 33 34 34 32 32 7 11 16 7 10 11 15 16 29 10 11 15 16 29 11 15 16 17 15 16 17 17 29 17 29 29 7 9 18 19 7 8 9 18 19 8 18 19 9 14 18 19 14 18 19 18 19 5 9 21 22 5 8 9 21 22 8 9 21 22 9 21 22 23 21 22 23 23 23 5 13 24 25 5 12 13 24 25 26 12 13 24 25 26 13 20 24 25 20 24 25 24 25 26 26 26 36 36 3 13 27 28 3 12 13 23 27 28 12 23 27 28 13 27 28 29 27 28 29 27 28 29 29 29 3 11 30 31 3 10 11 14 30 31 10 11 14 30 31 11 26 30 31 26 30 31 26 30 31 30 31 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="206">77.4487 79.275 101.3359 99.9241 87.0338 128.7347 126.3474 86.811 81.5923 99.9112 101.9925 132.0147 97.9374 89.1435 128.0844 99.7899 100.8887 97.2098 132.802 129.2185 89.9752 81.3316 81.1799 94.3497 92.0215 130.9881 131.9728 75.4848 84.9392 131.3571 126.1146 88.0202 125.4781 130.3915 86.3425 86.6086 131.4545 114.7113 73.2714 129.9086 114.9383 113.8247 115.0567 105.6112 101.7412 95.2428 85.0285 100.1908 100.0698 99.7072 102.8744 98.3793 94.9938 95.9291 99.0719 155.1681 100.2583 111.8791 85.7338 100.9326 148.0893 96.9089 81.6057 164.707 82.9346 84.9341 135.3718 109.3876 145.6666 100.0152 90.5154 82.1115 82.709 138.0402 102.1695 133.3297 131.0428 101.2194 122.6121 99.2873 89.2259 153.5182 150.9243 106.7728 110.1666 83.4065 99.0529 146.2086 93.4432 95.942 90.5364 86.008 99.2894 145.1576 97.1332 135.3255 78.7376 78.9049 113.6139 142.7225 97.8886 90.2565 154.6409 152.8213 108.7234 110.3592 84.5365 99.2205 146.8208 89.236 166.7101 95.2007 87.1108 86.8234 146.8995 98.4753 97.6091 81.3977 80.9332 137.7684 111.8721 138.7314 97.5391 98.0333 158.9997 152.635 103.9335 113.6841 81.3376 102.2856 148.7982 96.9771 82.7901 163.9011 83.5506 85.0073 136.2667 109.321 94.5743 143.6233 96.9361 134.3482 80.4489 83.0474 102.9578 133.16 126.0876 128.9101 96.5225 97.2651 99.7762 98.4689 95.5591 155.495 155.4627 106.3886 110.504 78.698 92.1163 100.9725 147.6245 82.8267 135.9032 81.4612 83.4388 108.4688 147.685 101.1971 91.4034 84.224 85.3613 131.4247 134.6209 102.0136 119.7328 102.2595 134.7539 100.6051 99.3855 158.4043 152.4591 107.1953 112.635 81.9302 94.3144 102.2807 146.9488 84.571 159.844 138.0421 81.2075 85.9347 108.9192 94.6169 144.8326 98.457 134.6841 79.2613 77.4699 124.211 129.5091 95.3172 103.3041 137.7932 98.1659 100.0266</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="206">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="18">A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224</array>
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                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">1 1 1 1 1 1 14 17 26 1 1 1 1 1 1 14 17 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="18">8 10 12 23 26 29 15 9 13 8 10 12 23 26 29 15 9 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="18">4 2 2 8 10 12 7 1 1 4 2 2 8 10 12 7 1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="18">-1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">177.3599</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="g:lll">178.7846</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">179.1991</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">186.3712</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">172.9595</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">172.9511</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">178.8638</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">188.5132</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">194.028</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">180.6469</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">182.7655</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">176.1281</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">185.0331</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">182.9573</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">175.388</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">203.387</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">173.4221</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">176.2445</scalar>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="358">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="358">2 2 2 4 4 4 8 8 8 12 12 12 20 20 20 26 26 26 2 2 2 2 4 4 4 4 10 10 10 10 12 12 12 12 20 20 20 20 23 23 23 23 29 29 29 29 2 2 2 2 6 6 6 6 10 10 10 10 12 12 12 12 14 14 14 14 17 17 17 17 26 26 26 26 2 2 2 2 6 6 6 6 8 8 8 8 10 10 10 10 17 17 17 17 29 29 29 29 4 4 4 4 6 6 6 6 8 8 8 8 10 10 10 10 14 14 14 14 20 20 20 20 4 4 4 4 6 6 6 6 8 8 8 8 12 12 12 12 17 17 17 17 23 23 23 23 1 35 35 35 35 35 35 35 35 35 35 35 35 35 1 1 20 20 20 20 20 20 17 17 17 17 17 17 20 20 20 20 20 20 33 33 33 33 33 33 17 17 17 17 17 17 17 33 33 33 33 33 33 33 1 34 34 34 34 34 34 34 34 34 34 34 34 34 34 1 32 32 32 32 32 32 32 32 32 32 32 32 32 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 29 29 29 29 6 6 6 6 6 7 7 7 7 7 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 8 8 8 8 8 9 9 9 9 9 21 21 21 21 21 22 22 22 22 22 1 4 5 12 13 20 26 4 4 4 4 4 5 5 5 5 5 20 20 20 20 20 24 24 24 24 24 25 25 25 25 25 12 12 12 12 12 13 13 13 13 13 23 23 23 23 23 27 27 27 27 27 28 28 28 28 28 1 2 3 10 11 14 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="358">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 6 8 8 8 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 9 9 9 9 9 9 9 9 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="358">14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 26 26 26 26 26 26 26 29 29 29 29 29 29 29 20 14 17 17 17 17 17 17 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 14 14 14 14 14 14 14 14 29 29 29 29 29 29 29 23 23 23 23 23 23 23 23 26 26 26 26 26 26 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="358">7 11 16 7 11 16 7 11 16 7 11 16 7 11 16 7 11 16 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 29 1 2 12 23 27 28 1 2 10 11 14 30 31 23 17 6 7 9 14 18 19 4 5 9 21 22 23 1 6 8 14 18 19 1 6 8 14 18 19 1 4 5 8 21 22 23 1 4 5 8 21 22 23 29 1 6 7 10 15 16 17 1 2 3 10 26 30 31 26 1 4 5 12 20 24 25 1 2 12 27 28 29 8 9 18 19 8 9 18 19 8 9 18 19 8 9 18 19 8 9 18 19 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 12 13 24 25 26 12 13 24 25 26 12 13 24 25 26 12 13 24 25 26 36 36 36 36 36 36 36 2 3 27 28 29 2 3 27 28 29 2 3 27 28 29 2 3 27 28 29 2 3 27 28 29 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 37 37 37 37 37 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="358">176.958 -0.058 -92.295 106.8083 -70.2077 -162.4447 -0.7008 -177.7168 90.0462 -82.9639 100.02 7.783 38.7063 -138.3097 129.4533 -140.0865 42.8974 -49.3396 -95.6705 90.9074 28.627 156.052 -175.9152 10.6628 -51.6176 75.8074 4.8119 -168.6101 129.1095 -103.4655 70.8763 -102.5457 -164.8262 -37.4011 140.8058 -32.6162 -94.8966 32.5284 139.0244 -34.3977 -96.6781 30.7469 -37.1809 149.3971 87.1167 -145.4583 97.7329 -92.8009 -22.6654 -163.1503 179.6964 -10.8374 59.2981 -81.1867 -68.8941 100.5721 170.7076 30.2227 -1.9024 167.5638 -122.3006 97.2145 -137.9163 31.5499 101.6855 -38.7994 -136.108 33.3582 103.4937 -36.9912 40.885 -149.6488 -79.5133 140.0019 -178.2046 -2.3008 -86.5656 88.0848 -106.0007 69.9032 -14.3616 160.2887 -0.6586 175.2452 90.9804 -94.3692 80.0804 -104.0157 171.7195 -13.6302 -37.816 138.0879 53.8231 -131.5266 138.3856 -45.7105 -129.9753 44.675 178.3887 2.1441 90.4101 -88.8613 99.9812 -76.2633 12.0026 -167.2687 -79.1925 104.563 -167.1711 13.5576 -2.479 -178.7235 -90.4576 90.2711 41.5027 -134.7418 -46.4758 134.2528 -137.5083 46.2472 134.5132 -44.7582 -100.5224 76.8875 -7.6287 157.7614 -179.7969 -2.3871 -86.9033 78.4869 77.005 -105.5852 169.8986 -24.7112 2.0697 179.4796 94.9634 -99.6465 135.5682 -47.022 -131.5382 33.852 -41.2192 136.1906 51.6744 -142.9354 -76.1178 53.2653 109.4819 0.154 -1.5468 -151.5163 -102.0552 -57.1521 -115.0953 -3.0542 130.2825 2.4199 144.6843 95.8543 -75.2828 -77.9925 -61.0558 -170.3293 20.4186 -114.8896 84.1278 98.6976 62.1434 171.8663 -20.8313 -89.765 -101.169 116.9638 36.3457 91.9785 -18.8736 80.3082 -167.3882 -116.9523 -63.017 -7.3842 -118.2363 -19.0545 93.2491 143.6849 -36.3569 -92.1054 91.6681 18.7089 167.6841 117.8191 -79.1174 63.1361 7.3876 -168.8389 118.2018 -92.823 -142.688 20.3755 -76.9896 53.6459 -1.1878 -115.0328 110.5215 -102.8613 -151.3819 -3.4105 -48.4072 5.484 124.1863 -105.7582 11.543 109.6982 159.4759 78.9926 141.7728 -163.5419 -53.0226 84.2999 -158.255 -59.4251 -10.6429 -144.515 162.5449 -89.4051 60.1114 10.8658 161.378 -9.3189 -103.0516 158.958 105.682 111.1129 17.3802 -80.6101 -133.8861 -157.1764 109.0909 11.1005 -42.1755 -113.1124 153.1549 55.1645 1.8885 36.5749 -57.1578 -155.1482 151.5758 2.9355 -118.8904 -44.3852 112.7323 151.2801 115.1522 -6.6737 67.8315 -135.051 -96.5032 -109.2084 128.9657 -156.5291 0.5884 39.1362 -150.6728 87.5013 162.0064 -40.8761 -2.3283 52.1625 -69.6634 4.8418 161.9593 -159.4929 6.6841 -116.1602 154.5949 110.636 -40.5523 100.3529 -22.4915 -111.7363 -155.6952 53.1165 -157.9683 79.1874 -10.0575 -54.0164 154.7953 -105.5048 131.6508 42.406 -1.5529 -152.7412 -85.9317 -94.5985 8.3098 76.8151 -173.4735 -39.9502 155.7955 0.132 116.4835 -107.5698 -150.5507 47.551 -118.4772 -2.1257 133.821 90.8401 -71.0582 -48.7862 67.5653 -156.488 160.5311 -1.3672 112.1117 -131.5368 4.4099 -38.571 159.5307 151.9358 -91.7127 44.234 1.2531 -160.6452 0.054 -122.4516 -48.3767 149.5786 108.0328 116.4279 -6.0777 67.9972 -94.0475 -135.5933 47.3902 -75.1154 -1.0405 -163.0852 155.3689 -150.4542 87.0401 161.115 -0.9297 -42.4755 -107.2726 130.2218 -155.7033 42.252 0.7062 -91.7557 -100.9509 4.861 72.1708 179.8567 152.8311 -46.4638</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="358">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 1 out of a maximum of 2</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="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="105">0.00088 0.00225 0.00276 0.00312 0.00317 0.00340 0.00379 0.00382 0.00412 0.00457 0.00466 0.00499 0.00531 0.00611 0.00617 0.00640 0.00679 0.00767 0.00809 0.00916 0.00958 0.00998 0.01069 0.01129 0.01237 0.01280 0.01351 0.01385 0.01489 0.01527 0.01611 0.01689 0.01805 0.01912 0.02110 0.02256 0.02347 0.02457 0.02479 0.02635 0.02734 0.02813 0.03194 0.03379 0.03570 0.03889 0.04145 0.04240 0.04350 0.04481 0.04644 0.04966 0.05139 0.05302 0.05414 0.05460 0.05515 0.05651 0.05727 0.05922 0.06053 0.06126 0.06160 0.06359 0.06583 0.06876 0.07005 0.07271 0.07347 0.07434 0.07498 0.07784 0.07925 0.08087 0.08204 0.08580 0.08610 0.08723 0.08755 0.08967 0.09199 0.09253 0.09452 0.09577 0.09700 0.09785 0.09877 0.10258 0.10266 0.10335 0.11013 0.11592 0.12251 0.12540 0.12849 0.14179 0.14836 0.15157 0.16267 0.23935 0.24158 0.24911 0.25814 0.26119 0.26350</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 59.93 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00029684 0.00000017</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000025 0.00000013</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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2.08992 1.78508 2.35211 1.75586 1.73459 2.76480 2.66084 1.87097 1.96580 1.42996 1.64604 1.78527 2.56478 1.47591 2.78986 2.40916 1.41735 1.49988 1.90104 1.65121 2.52771 1.71840 2.35076 1.38343 1.35208 2.16776 2.26044 1.66362 1.80312 2.40501 1.71328 1.74578 3.09550 3.12038 3.12759 3.25265 3.01874 3.01847 3.12207 3.29022 3.38645 3.15267 3.19004 3.07411 3.22946 3.19309 3.06110 3.54986 3.02683 3.07607 3.08861 -0.00103 -1.61087 1.86423 -1.22542 -2.83526 -0.01226 -3.10190 1.57144 -1.44781 1.74573 0.13589 0.67554 -2.41411 2.25924 -2.44479 0.74875 -0.86109 -1.67003 1.58633 0.49928 2.72338 -3.07058 0.18577 -0.90128 1.32282 0.08382 -2.94301 2.25312 -1.80597 1.23707 -1.78976 -2.87681 -0.65271 2.45726 -0.56957 -1.65662 0.56748 2.42616 -0.60067 -1.68772 0.53638 -0.64912 2.60723 1.52018 -2.53891 1.70538 -1.61940 -0.39675 -2.84729 3.13591 -0.18886 1.03378 -1.41676 -1.20259 1.75583 2.97847 0.52793 -0.03351 2.92491 -2.13563 1.69701 -2.40732 0.55109 1.77373 -0.67680 -2.37588 0.58253 1.80518 -0.64536 0.71315 -2.61162 -1.38898 2.44367 -3.11000 -0.04016 -1.50988 1.53683 -1.84980 1.22004 -0.24967 2.79703 -0.01111 3.05872 1.58901 -1.64747 1.39791 -1.81544 2.99803 -0.23845 -0.65969 2.41014 0.94043 -2.29605 2.41553 -0.79782 -2.26753 0.77917 3.11356 0.03749 1.57764 -1.55057 1.74497 -1.33110 0.20905 -2.91916 -1.38218 1.82493 -2.91810 0.23687 -0.04329 -3.11936 -1.57921 1.57576 0.72431 -2.35175 -0.81161 2.34337 -2.39986 0.80726 2.34741 -0.78080 -1.75439 1.34210 -0.13310 2.75354 -3.13806 -0.04158 -1.51678 1.36987 1.34361 -1.84309 2.96490 -0.43164 0.03602 3.13251 1.65731 -1.73923 2.36603 -0.82066 -2.29586 0.59078 -0.71941 2.37708 0.90188 -2.49466 -1.32859 0.92974 1.91098 0.00260 -0.02716 -2.64397 -1.78074 -0.99744 -2.00873 -0.05333 2.27364 0.04216 2.52514 1.67295 -1.31411 -1.36099 -1.06588 -2.97303 0.35615 -2.00543 1.46829 1.72239 1.08468 2.99980 -0.36335 -1.56695 -1.76550 2.04150 0.63469 1.60574 -0.32918 1.40225 -2.92124 -2.04097 -1.09944 -0.12838 -2.06330 -0.33187 1.62782 2.50809 -0.63475 -1.60774 1.60284 0.32634 2.92566 2.05539 -1.38143 1.10172 0.12874 -2.94387 2.06282 -1.62105 -2.49132 0.35505 -1.34380 0.93640 -0.02064 -2.00794 1.92909 -1.79505 -2.64191 -0.05922 -0.84485 0.09573 2.16774 -1.84576 0.20138 1.91474 2.78346 1.37844 2.47445 -2.85435 -0.92621 1.47141 -2.76232 -1.03698 -0.18558 -2.52235 2.83680 -1.56035 1.04864 0.18917 2.81642 -0.16248 -1.79891 2.77442 1.84479 1.93927 0.30284 -1.40702 -2.33664 -2.74341 1.90335 0.19349 -0.73614 -1.97413 2.67263 0.96277 0.03315 0.63853 -0.99790 -2.70776 2.64580 0.05111 -2.07506 -0.77489 1.96759 2.64025 2.00961 -0.11657 1.18360 -2.35710 -1.68445 -1.90576 2.25125 -2.73177 0.01072 0.68337 -2.62970 1.52731 2.82748 -0.71322 -0.04057 0.91033 -1.21584 0.08433 2.82681 -2.78372 0.11656 -2.02712 2.69823 1.93079 -0.70784 1.75192 -0.39176 -1.94959 -2.71703 0.92752 -2.75662 1.38288 -0.17495 -0.94239 2.70216 -1.84059 2.29891 0.74108 -0.02636 -2.66499 -1.50072 -1.65118 0.14489 1.34118 -3.02757 -0.69728 2.71926 0.00220 2.03322 -1.87797 -2.62782 0.82984 -2.06792 -0.03689 2.33510 1.58525 -1.24027 -0.85159 1.17943 -2.73176 2.80158 -0.02395 1.95654 -2.29562 0.07637 -0.67347 2.78418 2.65163 -1.60053 0.77147 0.02162 -2.80391 0.00098 -2.13707 -0.84422 2.61054 1.88540 2.03211 -0.10594 1.18690 -1.64153 -2.36666 0.82717 -1.31088 -0.01803 -2.84646 2.71159 -2.62571 1.51943 2.81228 -0.01615 -0.74129 -1.87186 2.27327 -2.71707 0.73769 0.01256 -1.60145 -1.76202 0.08479 1.25940 3.13901 2.66723 -0.81094</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">0.000015 0.000002 0.003233 0.000297</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 YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.294377e-07</scalar>
                     </list>
                  </module>
               </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.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.533199 0.000000 4.158389 3.896825 0.000000 2.546878 3.177985 6.011311 0.000000 3.979774 5.773690 6.329519 3.749766 0.000000 2.545940 3.240140 6.018395 3.327494 5.985230 0.000000 3.997679 5.814809 6.363699 5.996583 6.627068 3.691080 0.000000 2.533711 5.065488 5.747758 3.889434 3.290929 3.885253 3.372843 0.000000 3.945777 5.606955 8.098253 3.318117 4.838757 3.330998 4.867770 3.435522 0.000000 2.521956 3.910098 3.255038 5.067137 5.480980 3.907411 3.125294 3.294515 5.800549 0.000000 4.138514 3.190948 4.923019 5.636852 8.102911 3.315825 4.893214 6.106417 6.629381 3.954620 0.000000 2.527112 3.874271 3.215625 3.943042 3.127835 5.070126 5.520053 3.292783 5.810325 3.090601 5.918180 0.000000 4.075344 3.094934 4.980440 3.178615 4.846736 5.576278 8.060395 6.010216 6.482450 5.918610 6.278918 3.952777 0.000000 2.927248 3.770733 4.916216 5.003539 6.668032 2.371992 2.436978 4.014164 5.097173 2.344520 2.500130 4.852005 6.513183 0.000000 5.338186 5.799277 7.098103 7.024343 8.980822 3.775867 3.284561 6.052513 6.355122 4.650215 3.298682 7.368128 8.744920 2.522211 0.000000 5.211548 5.695774 5.827438 7.397694 8.797295 4.595744 3.271153 5.962293 7.267109 3.641183 3.243541 6.664838 8.587077 2.407879 2.010795 0.000000 2.965017 4.960635 6.624494 4.166956 5.317838 2.352490 2.245288 2.385654 2.643794 3.719187 5.012223 4.988843 6.789552 2.866129 4.198100 4.803714 0.000000 5.231323 6.803723 8.877990 5.838822 7.315593 3.621184 3.457882 4.573365 3.209331 5.903510 6.231347 7.383118 8.746862 4.420332 4.393167 5.733501 2.407575 0.000000 5.225335 7.356953 8.795558 5.992455 6.342875 4.577436 3.324930 3.611581 3.229125 5.725561 7.261592 6.837232 8.877682 5.021593 5.594776 6.391339 2.431383 2.022708 0.000000 2.963991 4.909426 6.631783 2.333745 2.279989 4.142604 5.370150 2.403750 2.591358 5.002378 6.865751 3.770396 4.868279 5.370468 7.406458 7.672303 3.537989 5.285452 4.663555 0.000000 5.223336 6.725270 8.832754 3.596773 3.448148 5.865157 7.405687 4.593561 3.250825 7.384881 8.850318 5.897037 5.997525 7.524215 9.300559 9.850180 5.356028 6.377850 5.767037 2.388344 0.000000 5.282627 7.363771 8.828912 4.603441 3.275522 6.067364 6.514910 3.691346 3.285811 6.912026 9.059896 5.774341 7.104984 7.253965 8.963056 9.374388 4.772006 5.791090 4.594746 2.469471 2.024939 0.000000 2.883809 3.731040 4.920398 2.370372 2.390284 4.977496 6.634112 3.905320 5.007434 4.821812 6.548557 2.339573 2.504652 5.796485 8.203532 8.009760 5.298974 7.428383 7.068403 2.776032 4.283743 4.910185 0.000000 5.368617 5.785224 7.097060 3.853911 3.311451 7.089451 9.028299 6.022215 6.353883 7.391022 8.841312 4.670497 3.281414 8.276804 10.593783 10.547302 7.433394 9.282456 8.852287 4.189125 4.273609 5.482529 2.575942 0.000000 5.227712 5.666977 5.771177 4.686978 3.302109 7.449248 8.827784 5.924774 7.287840 6.656503 8.625804 3.621145 3.314930 8.050818 10.529251 10.088888 7.680097 9.841902 9.267704 4.838764 5.688062 6.342414 2.495762 2.076675 0.000000 2.971245 2.361346 2.504419 3.884410 4.821943 4.987585 6.537860 5.012346 6.610308 3.830251 4.944025 2.353788 2.516268 4.966795 7.354549 6.718063 5.923090 8.160163 8.164788 4.972759 6.884390 7.336200 2.802839 4.853977 3.959035 0.000000 5.311062 3.722010 3.241082 5.859552 6.999756 6.894043 8.659185 7.467227 8.850207 5.805221 5.906327 4.626136 3.338905 6.766924 8.874411 8.100758 8.205259 10.326843 10.529966 7.304512 8.979752 9.664401 4.859611 6.157311 5.117296 2.462490 0.000000 5.285393 4.607603 3.288440 5.824478 5.822140 7.417014 8.715196 6.916281 8.743648 5.780643 7.084264 3.701854 3.358001 7.277073 9.646738 8.769026 8.217582 10.516122 10.332410 6.726553 8.337304 8.851913 4.078585 5.148971 3.595156 2.436426 2.033291 0.000000 2.904981 2.352048 2.488469 4.904362 6.439672 3.861907 4.823970 4.970264 6.570476 2.346889 2.511698 3.735859 4.887716 2.775617 4.865521 4.012809 4.949112 6.932797 7.303394 5.853129 8.071359 8.162625 4.883767 7.307240 6.635065 2.844017 4.138415 4.876663 0.000000 5.371467 3.829497 3.288049 6.943003 8.706556 5.921431 7.024112 7.529406 8.917792 4.680857 3.237011 5.836920 6.036644 4.829497 6.138567 5.117405 7.364054 9.102490 9.715697 8.261913 10.359239 10.643405 6.857805 8.982591 8.160555 4.244012 3.957852 5.416647 2.562917 0.000000 5.225257 4.626705 3.382256 7.352152 8.663907 5.710637 5.693313 6.861991 8.660067 3.651801 3.119705 5.756064 7.142460 3.885452 4.984857 3.476222 6.613216 8.287736 8.754880 8.164691 10.446904 10.342637 7.269297 9.680202 8.779277 4.963020 5.448534 6.392273 2.473872 2.079039 0.000000 5.063931 4.230444 5.171064 4.341490 5.115587 6.833976 9.021753 6.778192 7.587548 6.634392 7.348595 4.264054 1.359565 7.561882 9.880045 9.535182 7.868416 9.930310 9.893170 5.680687 6.694425 7.751424 3.018967 3.156461 2.675835 2.962365 3.197896 2.685756 5.679200 6.603970 7.770498 0.000000 3.880993 4.933414 7.965998 2.797300 5.374132 2.809251 5.370623 4.220060 1.351366 5.976839 6.039070 5.992722 5.903364 4.997951 6.190019 7.230600 3.174911 3.677141 4.290456 3.125047 3.709355 4.338750 4.943882 6.230971 7.287830 6.293575 8.325428 8.478548 6.248696 8.387662 8.385156 7.123062 0.000000 3.967302 2.685429 5.501885 4.854431 7.815107 2.752391 5.359234 6.096430 5.994317 4.587230 1.354746 6.004959 5.662953 3.037794 3.896908 4.354071 4.895383 5.983563 7.161432 6.388192 8.137408 8.602832 6.131283 8.215222 8.289070 4.875387 5.870374 7.091951 3.108105 3.972842 4.328293 6.858614 5.184892 0.000000 4.084572 4.614210 1.352511 6.176447 5.826951 6.138785 5.793900 5.077621 7.866393 2.737376 5.496824 2.773896 5.614446 4.857368 7.092875 5.724524 6.244629 8.553911 8.198181 6.303136 8.573135 8.278411 4.924276 7.182258 5.773174 3.150313 4.412155 3.947220 3.064563 4.389557 3.899844 5.785361 7.962016 6.143202 0.000000 5.684264 6.610801 7.748759 4.276384 2.694275 7.408901 8.967151 5.739852 6.108931 7.636192 9.491897 4.935961 4.475859 8.584550 10.876146 10.864034 7.338619 9.103023 8.420613 3.859931 3.578116 4.573374 3.064742 1.366368 2.672668 5.684988 7.264119 6.090708 7.947489 9.856187 10.320353 4.422852 6.252144 8.913637 7.607299 0.000000 5.731645 4.347675 2.626206 7.308087 8.588592 6.776933 7.661709 7.783511 9.522189 4.939388 4.453546 5.588302 5.943735 5.659088 7.232367 6.013733 8.017259 9.959705 10.349165 8.506384 10.615815 10.871758 6.771900 8.781105 7.687859 3.996314 3.295149 4.585544 3.070918 1.366429 2.679319 6.235878 9.080392 5.130527 3.840473 9.672385 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">H6Mo7S24</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="Mo"
                                 id="a1"
                                 x3="0.004552"
                                 y3="0.139711"
                                 z3="0.008918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-0.226983"
                                 y3="-1.70874"
                                 z3="1.725519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-0.518852"
                                 y3="-3.638541"
                                 z3="-1.647302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="1.759598"
                                 y3="0.77174"
                                 z3="1.742972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a5"
                                 x3="3.493839"
                                 y3="1.255426"
                                 z3="-1.546284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a6"
                                 x3="-1.532113"
                                 y3="1.256841"
                                 z3="1.703761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a7"
                                 x3="-3.066742"
                                 y3="2.191453"
                                 z3="-1.520442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a8"
                                 x3="0.301417"
                                 y3="2.050354"
                                 z3="-1.62846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a9"
                                 x3="0.546493"
                                 y3="3.828355"
                                 z3="1.300953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a10"
                                 x3="-1.662776"
                                 y3="-0.592417"
                                 z3="-1.735866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a11"
                                 x3="-3.409361"
                                 y3="-1.476403"
                                 z3="1.70027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a12"
                                 x3="1.393091"
                                 y3="-1.05446"
                                 z3="-1.732407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a13"
                                 x3="2.824702"
                                 y3="-2.223055"
                                 z3="1.761778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="-2.917492"
                                 y3="0.313406"
                                 z3="0.025368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a15"
                                 x3="-5.185626"
                                 y3="1.138509"
                                 z3="0.75771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a16"
                                 x3="-5.142082"
                                 y3="-0.211081"
                                 z3="-0.732259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a17"
                                 x3="-1.406192"
                                 y3="2.744705"
                                 z3="-0.114098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a18"
                                 x3="-2.52897"
                                 y3="4.635714"
                                 z3="0.865631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a19"
                                 x3="-1.531147"
                                 y3="5.061339"
                                 z3="-0.841571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.09489"
                                 y3="2.24052"
                                 z3="-0.039339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a21"
                                 x3="3.770443"
                                 y3="3.640521"
                                 z3="0.928496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a22"
                                 x3="3.016298"
                                 y3="4.405942"
                                 z3="-0.787829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a23"
                                 x3="2.830325"
                                 y3="-0.435923"
                                 z3="0.006954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a24"
                                 x3="5.303986"
                                 y3="-0.342987"
                                 z3="0.719582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a25"
                                 x3="4.840696"
                                 y3="-1.668371"
                                 z3="-0.810548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a26"
                                 x3="1.084235"
                                 y3="-2.628364"
                                 z3="-0.009691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a27"
                                 x3="1.247124"
                                 y3="-4.974871"
                                 z3="0.719164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a28"
                                 x3="2.543534"
                                 y3="-4.433259"
                                 z3="-0.750614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a29"
                                 x3="-1.726265"
                                 y3="-2.193164"
                                 z3="-0.020796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a30"
                                 x3="-2.677507"
                                 y3="-4.463899"
                                 z3="0.691556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a31"
                                 x3="-3.765119"
                                 y3="-3.402957"
                                 z3="-0.727566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.752254"
                                 y3="-3.04807"
                                 z3="1.207327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.426649"
                                 y3="3.12722"
                                 z3="2.449969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.631332"
                                 y3="-1.05088"
                                 z3="2.724446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.472034"
                                 y3="-2.843294"
                                 z3="-2.740315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.655781"
                                 y3="0.750977"
                                 z3="-0.019637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.9246"
                                 y3="-5.255762"
                                 z3="-0.128938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="H6Mo7S24"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1441.1400000000008</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/7Mo.24S.6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;14;17;20;23;26;29;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;19;21;22;24;25;27;28;30;31;32;33;34;35;36;37/rA:37nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0046,.1397,.0089;-.227,-1.7087,1.7255;-.5189,-3.6385,-1.6473;1.7596,.7717,1.743;3.4938,1.2554,-1.5463;-1.5321,1.2568,1.7038;-3.0667,2.1915,-1.5204;.3014,2.0504,-1.6285;.5465,3.8284,1.301;-1.6628,-.5924,-1.7359;-3.4094,-1.4764,1.7003;1.3931,-1.0545,-1.7324;2.8247,-2.2231,1.7618;-2.9175,.3134,.0254;-5.1856,1.1385,.7577;-5.1421,-.2111,-.7323;-1.4062,2.7447,-.1141;-2.529,4.6357,.8656;-1.5311,5.0613,-.8416;2.0949,2.2405,-.0393;3.7704,3.6405,.9285;3.0163,4.4059,-.7878;2.8303,-.4359,.007;5.304,-.343,.7196;4.8407,-1.6684,-.8105;1.0842,-2.6284,-.0097;1.2471,-4.9749,.7192;2.5435,-4.4333,-.7506;-1.7263,-2.1932,-.0208;-2.6775,-4.4639,.6916;-3.7651,-3.403,-.7276;3.7523,-3.0481,1.2073;.4266,3.1272,2.45;-2.6313,-1.0509,2.7244;-.472,-2.8433,-2.7403;5.6558,.751,-.0196;-1.9246,-5.2558,-.1289;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0479187 0.0459801 0.0266947</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">One-electron integral symmetry used in STVInt</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= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 42.</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= 963 963 963 963 963 MxSgAt= 37 MxSgA2= 37.</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="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">open</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">-10036.5689530904</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-10036.5689530902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-10036.5689530906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-10036.5689530907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-10036.5689530907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-10036.5689531</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">5</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">-0.0000</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.702021458966e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.964473138147e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.692954149219e+04</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">NGot= 14898167808 LenX= 14896201218 LenY= 14895233946</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 350 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Minotr: UHF open shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111</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="9">Density fitting will be used, IDenFit= 2 NucTyp= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">11090 words used for storage of precomputed grid.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Two-electron integrals replicated using symmetry.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 14898167808 using IRadAn= 1.</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="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=T KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">IRaf= 750000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=0 IntGTp=1.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 2.98D-13 1.00D-09 XBig12= 8.61D+05 4.76D+02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 2.98D-13 1.00D-09 XBig12= 3.14D+06 2.15D+02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 2.98D-13 1.00D-09 XBig12= 1.21D+05 2.51D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 2.98D-13 1.00D-09 XBig12= 3.43D+03 2.94D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 4 Test12= 2.98D-13 1.00D-09 XBig12= 6.51D+01 3.18D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 5 Test12= 2.98D-13 1.00D-09 XBig12= 3.11D-01 1.86D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">109 vectors produced by pass 6 Test12= 2.98D-13 1.00D-09 XBig12= 1.67D-03 1.16D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 7 Test12= 2.98D-13 1.00D-09 XBig12= 4.25D-06 5.31D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 8 Test12= 2.98D-13 1.00D-09 XBig12= 1.20D-08 2.24D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 9 Test12= 2.98D-13 1.00D-09 XBig12= 3.28D-11 1.19D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 10 Test12= 2.98D-13 1.00D-09 XBig12= 9.27D-14 7.12D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.27D-13</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 854 with 114 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 840.16 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">1028.318 -13.152 1055.031 -6.940 2.286 437.119</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">13595.331 -771.364 19627.998 -297.793 -55.749 1960.210</array>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="37">Mo S S S S S S S S S S S S Mo S S Mo S S Mo S S Mo S S Mo S S Mo S S H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="37">95 33 33 33 33 33 33 33 33 33 33 33 33 95 33 33 95 33 33 95 33 33 95 33 33 95 33 33 95 33 33 1 1 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="37">0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="37">-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="37">-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="37">-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="37">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="37">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="37">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="37">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="37">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="37">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.anisospin">
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Mo</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">95</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Mo</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">95</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Mo</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">95</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Mo</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">95</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Mo</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">95</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Mo</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">95</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Mo</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">95</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /software/commercial/gaussian/g16/AVX2/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT85613.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-03-30T14:41:17.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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2.35514 2.36184 2.36910 2.37257 2.38305 2.38580 2.39262 2.39610 2.40131 2.41191 2.41991 2.43729 2.44825 2.45737 2.46457 2.47466 2.47564 2.48213 2.48531 2.48998 2.49368 2.49813 2.50375 2.50561 2.51050 2.51493 2.52002 2.52227 2.52980 2.53273 2.53602 2.54044 2.54418 2.54726 2.55315 2.55697 2.55980 2.57052 2.57410 2.57588 2.59041 2.59383 2.59634 2.60460 2.61223 2.61910 2.63006 2.63171 2.63618 2.64321 2.64535 2.64818 2.65757 2.66301 2.67475 2.67978 2.68226 2.69080 2.69873 2.70145 2.71436 2.72529 2.73114 2.73930 2.74306 2.74528 2.75525 2.76248 2.76788 2.77498 2.78071 2.78886 2.80485 2.81327 2.81590 2.82555 2.83322 2.85128 2.86236 2.86681 2.87006 2.88938 2.89780 2.90432 2.92731 2.93209 2.94504 2.95003 2.95730 2.97003 2.97981 2.98443 2.98871 3.00048 3.00345 3.00741 3.01760 3.03942 3.05188 3.06008 3.07710 3.10295 3.12125 3.14448 3.16312 3.21302 3.29311 3.31023 3.33174 3.36148 3.45511 24.90162 25.13433 25.18605 25.27832 25.34248 25.34601 25.39790 84.95113 85.03017 85.04913 85.08180 85.10529 85.10771 85.12758</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.83166218e-01 -1.14483021e+00 5.95728429e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.02831809e+03 -1.31524655e+01 1.05503133e+03 -6.93981916e+00 2.28555497e+00 4.37118944e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.4073 -2.5886 -0.0010 0.0019 0.0023 3.8644 25.5497 35.7577 46.9148</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.115618e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.063027</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.145125</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">76</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.114901e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.060323</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.138899</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">77</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.114311e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.058090</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.133757</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">78</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.113908e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.056552</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.130217</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">79</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.113347e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.054408</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.125280</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">80</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.112934e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.052824</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.121632</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">81</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.111454e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.047097</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.108444</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">82</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.109458e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.039248</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.090371</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">83</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.109452e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.039223</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.090313</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">84</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.107018e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.029456</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.067826</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">85</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.106599e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.027752</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.063901</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">86</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.106442e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.027115</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.062434</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">87</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.106174e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.026019</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.059911</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">88</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.106031e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.025434</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.058564</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">89</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.105471e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.023134</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.053269</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.218983e+10</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">9.340410</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">21.507088</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.113167e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">8.053718</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">18.544371</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">Checking optimization</scalar>
                  </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">0.9739 -2.9099 1.5142</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4218</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-472.2527 -478.1061 -466.1302</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.3785 2.3180 2.7182</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.0897 -5.9431 6.0328 7.3785 2.3180 2.7182</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">130.2868 -94.1581 -0.1105 -47.5166 13.5286 31.1046 -18.7828 0.7128 -0.3848 -2.2430</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-21197.9374 -20687.1836 -3715.3813 72.8396 180.8101 145.1237 -141.2218 -25.6995 60.2743 -7096.2906 -4213.9645 -4022.6782 52.9611 -41.3049 4.4498</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="612">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals:</array>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="610">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="244">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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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               <property dictRef="cc:occupiedorbs">
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