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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H6N2O4.2C9H7N.Ru/c15-11(16)9-5-1-3-7(13-9)8-4-2-6-10(14-8)12(17)18;2*1-2-4-9-7-10-6-5-8(9)3-1;/h1-6H;2*1-7H;/q-3;2*-1;+5">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,30,23,28,19,32,25,26,18,34,16,14,27,35,13,17,12,15;38,40,36,42,1,2,4,6,5,3;54,56,51,58,49,46,44,50,48,11;10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1,15.1,16.1,17-1,18.1;2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;/rA:59C3C3NC3C3C3HHHRuNOO1C3O1C3O1C3C3HC3HC3HC3C3NC3HC3HC3HC3NC3HC3HC3HC3HC3HC3HC3C3C3C3HHC3HC3HC3H/rB:s1;s2;s3;s4;s1s5;s4;s2;s1;s3;s10;s10;;s12;s14;s13;s16;s16;s18;s19;s19;s21;s21;s23;s23;s25;s10s18s25;s26;s28;s28;s30;s30;s32;s14s32;s10s26s34;s6;s36;s36;s38;s38;s40;s5s40;s42;s11;s44;s11;s46;s44;s46;s48s49;s50;s49;s51;s51;s54;s54;s56;s48s56;s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/home/support/apps/apps/gaussian/pgi/17.4/g09/l1.exe /tmp/Gau-190025.inp -scrdir=/tmp/</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=tpssh-Ru-1-VAC-LS-dispersion.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=20</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=50GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p gen scrf=(smd,solvent=h2o) pseudo=read scf=xqc utpssh IOp(3/124=30)</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/38=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,72=1,74=-35,116=2,124=30/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=5,53=1/2,8</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">99/5=1,9=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">tpssh-Ru-1-VAC-LS-dispersion</scalar>
                  </module>
                  <module cmlx:templateRef="l101.zmat">
                     <list cmlx:templateRef="mol">
                        <array dataType="xsd:string" dictRef="gau:elementType" size="59">6 6 7 6 6 6 1 1 1 44 7 8 8 6 8 6 8 6 6 1 6 1 6 1 6 6 7 6 1 6 1 6 1 6 7 6 1 6 1 6 1 6 1 6 1 6 1 6 6 6 6 1 1 6 1 6 1 6 1</array>
                        <array dataType="xsd:double" dictRef="gau:x3" size="59">4.24612 2.8832 2.10509 2.69829 4.09294 4.90527 2.05253 2.3592 4.81371 0.02515 -2.07834 0.33408 0.00824 0.484 0.72956 -0.14662 -0.18326 -0.29409 -0.49347 -0.56564 -0.59016 -0.75139 -0.47517 -0.54207 -0.27893 -0.08595 -0.20665 -0.01646 -0.15509 0.23428 0.29172 0.42044 0.62381 0.34354 0.09028 6.30659 6.92285 6.86673 7.93873 6.05952 6.52181 4.69517 4.06914 -2.77849 -2.22428 -2.75721 -2.16794 -4.16192 -4.09994 -4.86503 -6.253 -4.57529 -6.78383 -6.9151 -7.97579 -6.21639 -6.76122 -4.86709 -4.32571</array>
                        <array dataType="xsd:double" dictRef="gau:y3" size="59">0.20652 0.36956 -0.19335 -0.92839 -1.15616 -0.5734 -1.35632 0.95252 0.66985 -0.02464 -0.00988 0.93884 -2.27154 2.21719 2.98908 -2.54544 -3.70998 -1.37071 -1.43205 -2.39869 -0.23873 -0.26341 0.99313 1.92075 1.01263 2.19189 -0.1726 3.53593 3.81098 4.51193 5.55644 4.14987 4.88695 2.80072 1.86837 -0.79655 -0.35717 -1.56622 -1.737 -2.14241 -2.74712 -1.94373 -2.3793 -1.15298 -2.05964 1.14929 2.05666 -1.22651 1.1861 -0.01572 -0.07046 2.1348 0.84672 -1.2876 -1.33257 -2.4884 -3.43014 -2.46126 -3.37223</array>
                        <array dataType="xsd:double" dictRef="gau:z3" size="59">0.89664 0.85016 -0.13628 -1.08133 -1.11608 -0.09307 -1.84002 1.59222 1.6955 -0.23627 -0.54978 -2.25628 0.12035 -2.14917 -3.11191 1.37095 1.84751 2.31116 3.68499 4.17823 4.41338 5.48114 3.75831 4.31302 2.37519 1.50909 1.68964 1.89504 2.93446 0.92459 1.21478 -0.414 -1.17974 -0.76107 0.18844 -0.11539 0.66136 -1.11451 -1.12809 -2.12858 -2.90232 -2.13415 -2.9054 -0.51429 -0.27708 -0.85062 -0.86878 -0.7801 -1.12386 -1.09991 -1.3735 -1.35529 -1.61883 -1.33024 -1.54293 -1.01172 -0.98762 -0.74339 -0.49763</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">12 12 14 12 12 12 1 1 1 102 14 16 16 12 16 12 16 12 12 1 12 1 12 1 12 12 14 12 1 12 1 12 1 12 14 12 1 12 1 12 1 12 1 12 1 12 1 12 12 12 12 1 1 12 1 12 1 12 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 101.9037000 14.0030740 15.9949146 15.9949146 12.0000000 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">0 0 2 0 0 0 1 1 1 0 2 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 2 0 1 0 1 0 1 0 2 0 1 0 1 0 1 0 1 0 1 0 1 0 0 0 0 1 1 0 1 0 1 0 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 /home/support/apps/apps/gaussian/pgi/17.4/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 26335 NPrTT= 148997 LenC2= 19497 LenP2D= 60695.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 6 Len= 172</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">NBasis= 693 RedAO= T NBF= 693</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">NBsUse= 693 1.00D-06 NBFU= 693</array>
                  </list>
               </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="1">10</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">lanl2dz</scalar>
                        <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">1.0</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.2350000000e+00</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="30">1 2 4 5 6 14 16 18 19 21 23 25 26 28 30 32 34 36 38 40 42 44 46 48 49 50 51 54 56 58</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31g(d)</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="20">7 8 9 20 22 24 29 31 33 37 39 41 43 45 47 52 53 55 57 59</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31g(d,p)</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">12 13 15 17</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31+g(d)</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">3 11 27 35</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31+g(d)</scalar>
                     </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>
                     <module cmlx:templateRef="erniedeleted">
                        <list cmlx:templateRef="deleted">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:erniedeleted">1</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:ernietotal">545</scalar>
                           </list>
                        </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">6</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">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</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">7</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">6</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">6</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">6</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">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">8</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">9</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">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">44</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">16</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="5">0 1 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">554.3796303 155.1066871 48.4976263 14.7701594 5.2077363</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">-0.05152700 -20.18165360 -105.99669150 -42.21667880 -3.76750240</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 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="5">0 1 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">66.7118060 77.3503632 18.3571445 11.8404727 8.1179479</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">2.95783440 25.37487070 536.12623720 -651.20572210 381.38169430</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 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="5">0 1 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">54.9937915 13.9399212 15.2118246 10.5460691 7.5539486</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">4.96515570 23.88615010 464.46313440 -714.44517880 377.55035940</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 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">0 1 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">60.3444595 45.2100305 19.1190074 4.2712090</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">3.03529880 23.29017230 146.09266200 28.91297700</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">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</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">8</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">8</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">6</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">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</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">6</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">8</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">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</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">6</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">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">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</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">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">23</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</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">24</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">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</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">6</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">27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</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">6</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">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">30</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</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">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">32</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</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">6</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">7</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">6</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 cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">38</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</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">39</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">40</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</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">41</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">42</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</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">43</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">44</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</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">45</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">46</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</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">47</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">48</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</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">49</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</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">50</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</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">51</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</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">52</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">53</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">54</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</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">55</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">56</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</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">57</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">58</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</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">59</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="symaddnuc">
                        <scalar dataType="xsd:string" dictRef="g:integralformat">Raffenetti 2</scalar>
                        <scalar dataType="xsd:string" dictRef="x:symmetrystatus">on</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">693</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">1295</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">736</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">138</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">138</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:nucrepener">4563.0808104286</scalar>
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">693</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX=  0.100000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.900000  0.900000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0</scalar>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                              <scalar dataType="xsd:double" dictRef="g:sfac">7.50e-01</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:natfmm">80</scalar>
                              <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C30H20N4O4Ru</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.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1396878 0.0676142 0.0640120</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= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NRdTot= 3840 NPtTot= 499462 NUsed= 527122 NTot= 527154</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">NSgBfM= 693 693 693 693 693 NAtAll= 59 59.</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="l401.orbsym">
                     <list cmlx:templateRef="harris">
                        <scalar dataType="xsd:string" dictRef="g:expmin">functional with IExCor= 1009 diagonalized for initial guess.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:expmin">= 2.50D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         0 AccDes= 0.00D+00</scalar>
                        <scalar dataType="xsd:string" dictRef="g:expmin">:  IExCor= 1009 AccDes= 0.00D+00 IRadAn=         0 IDoV= 1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:expmin">=  1.000000  1.000000  1.000000  1.000000</scalar>
                     </list>
                     <module cmlx:templateRef="l4601.occupied">
                        <list cmlx:templateRef="occ">
                           <array dataType="xsd:string"
                                  delimiter="|"
                                  dictRef="g:occorbs"
                                  size="138">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
                        </list>
                     </module>
                     <module cmlx:templateRef="l4601.virtual">
                        <list cmlx:templateRef="virt">
                           <array dataType="xsd:string"
                                  delimiter="|"
                                  dictRef="g:virtorbs"
                                  size="557">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
                        </list>
                     </module>
                     <module cmlx:templateRef="l4601.occupied">
                        <list cmlx:templateRef="occ">
                           <array dataType="xsd:string"
                                  delimiter="|"
                                  dictRef="g:occorbs"
                                  size="138">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
                        </list>
                     </module>
                     <module cmlx:templateRef="l4601.virtual">
                        <list cmlx:templateRef="virt">
                           <array dataType="xsd:string"
                                  delimiter="|"
                                  dictRef="g:virtorbs"
                                  size="555">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
                        </list>
                     </module>
                  </module>
               </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">-1762.63604814455</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.91063699526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.274588850705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.70839661738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.202240377877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.97003440042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.738362216958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.26834923382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-9.298314833400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.17787138325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.090477850571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1765.71770959988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.460161783370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.20866425529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.490954655406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.44817098024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.239506724951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.45991821121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011747230975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.46047109080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000552879584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.46066652294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000195432141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.46067978451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013261571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.46068356663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003782123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.46068397971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000413078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.46068406857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.46068407565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.46068407645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.46068407648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</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">-1769.46068408</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="vovert">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:convg">0.5391e-08</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:vovert">2.0431</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">1.696374364711e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.322339365442e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.194552840545e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  64 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">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">526578 words used for storage of precomputed grid.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IEnd=     2177380 IEndB=     2177380 NGot=  6710886400 MDV=  6709255677</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  6709255677 LenY=  6708713245</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="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="59">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="59">C C N C C C H H H Ru N O O C O C O C C H C H C H C C N C H C H C H C N C H C H C H C H C H C H C C C C H H C H C H C H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="59">13 13 14 13 13 13 1 1 1 99 14 17 17 13 17 13 17 13 13 1 13 1 13 1 13 13 14 13 1 13 1 13 1 13 14 13 1 13 1 13 1 13 1 13 1 13 1 13 13 13 13 1 1 13 1 13 1 13 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="59">0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="59">0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="59">0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="59">0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="59">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="59">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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="59">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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="59">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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="59">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="59">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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="59">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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="59">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</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">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</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">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</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">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</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">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</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">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</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">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">8</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">9</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">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Ru</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">99</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">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</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">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</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">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</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">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</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">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</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">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</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">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</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">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</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">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</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">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">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</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">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">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</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">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">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</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">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</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">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</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">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</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">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">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</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">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">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</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">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</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">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</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">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</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">37</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">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</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">39</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">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</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">41</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">42</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</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">43</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">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</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">45</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">46</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</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">47</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">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</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">49</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</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">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</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">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</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">52</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">53</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">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</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">55</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">56</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</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">57</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">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT18360.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2019-01-17T15:26:47.000Z</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                     <array dataType="xsd:double" dictRef="g:betaocc" size="138">-19.06770 -19.06683 -19.05157 -19.05105 -14.33184 -14.33086 -14.31652 -14.31586 -10.24237 -10.24159 -10.19347 -10.19301 -10.18153 -10.18049 -10.17473 -10.17322 -10.16665 -10.16476 -10.15410 -10.15332 -10.15072 -10.15015 -10.15013 -10.14993 -10.14971 -10.14931 -10.14658 -10.14628 -10.13932 -10.13817 -10.13593 -10.13536 -10.13473 -10.13447 -10.13277 -10.13273 -10.13200 -10.13194 -2.83147 -1.72626 -1.72286 -1.72213 -1.03406 -1.03278 -0.97142 -0.94882 -0.94552 -0.94083 -0.94046 -0.93795 -0.84377 -0.84254 -0.80221 -0.80086 -0.79442 -0.77562 -0.77454 -0.75417 -0.75278 -0.75007 -0.72065 -0.71994 -0.66336 -0.65316 -0.63713 -0.63646 -0.63558 -0.61635 -0.61532 -0.60678 -0.59082 -0.58937 -0.57137 -0.53397 -0.51565 -0.51249 -0.51056 -0.50958 -0.50845 -0.49832 -0.49089 -0.49037 -0.48592 -0.46837 -0.46496 -0.45686 -0.45123 -0.44745 -0.44393 -0.44158 -0.43948 -0.43578 -0.43178 -0.41995 -0.41855 -0.41483 -0.41231 -0.41075 -0.40994 -0.40738 -0.40610 -0.40392 -0.40259 -0.39792 -0.38549 -0.37936 -0.37804 -0.37516 -0.37103 -0.36403 -0.35371 -0.35205 -0.35131 -0.34916 -0.33410 -0.32745 -0.32443 -0.32072 -0.30906 -0.30264 -0.29691 -0.29545 -0.29197 -0.29161 -0.28916 -0.27485 -0.27346 -0.27122 -0.26045 -0.26004 -0.25486 -0.25228 -0.24837 -0.22533 -0.22445 -0.19143 -0.18541 -0.17554</array>
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik" dictRef="cc:mulliken">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken atomic charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="59">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="59">C C N C C C H H H Ru N O O C O C O C C H C H C H C C N C H C H C H C N C H C H C H C H C H C H C C C C H H C H C H C H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="59">-0.180365 0.047204 -0.326966 0.048982 0.023900 0.064156 0.198248 0.185487 0.178328 0.707487 -0.326293 -0.653598 -0.640562 0.694552 -0.756422 0.677118 -0.764627 0.211453 -0.132110 0.193835 -0.145576 0.184879 -0.130438 0.195698 0.230769 0.234082 -0.564171 -0.127195 0.196015 -0.147658 0.185132 -0.129307 0.194648 0.184130 -0.555414 -0.156681 0.165261 -0.132400 0.164595 -0.145944 0.163773 -0.151382 0.172395 0.045773 0.204653 0.055005 0.191213 0.033991 -0.177399 0.058825 -0.159626 0.178829 0.166197 -0.133938 0.165126 -0.145431 0.164145 -0.155158 0.172777</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                        </module>
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="39">1 2 3 4 5 6 10 11 12 13 14 15 16 17 18 19 21 23 25 26 27 28 30 32 34 35 36 38 40 42 44 46 48 49 50 51 54 56 58</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">C C N C C C Ru N O O C O C O C C C C C C N C C C C N C C C C C C C C C C C C C</array>
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                           <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                        </module>
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               <property>
                  <module cmlx:templateRef="l601.mullikenspin">
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                     <array dataType="xsd:string" dictRef="cc:elementType" size="59">C C N C C C H H H Ru N O O C O C O C C H C H C H C C N C H C H C H C N C H C H C H C H C H C H C C C C H H C H C H C H</array>
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                     <scalar dataType="xsd:double" dictRef="x:density.sum">0.00000</scalar>
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               <property>
                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
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               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">15.5082</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.8509 9.2113 52.6035</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">63.4224 -42.7061 -20.7162 -7.8509 9.2113 52.6035</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">5.6343 228.7145 241.2344 -55.7154 -107.2425 -106.4499 1.3600 -51.2423 40.0966 57.1808</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10991.3264 -5427.2667 -3893.6466 -153.6457 366.2281 91.9612 646.2124 -162.7535 402.3129 -3129.4762 -3159.8053 -1735.2255 265.1502 36.3369 -174.2367</array>
                  </list>
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               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-DALTON-N02</scalar>
                           <formula concise="C 30.0 H 20.0 N 4.0 O 4.0 Ru 1.0" formalCharge="0">
                              <atomArray count="30.0 20.0 4.0 4.0 1.0" elementType="C H N O Ru"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">CRAIGMI</scalar>
                           <scalar dataType="xsd:date">2019-01-17T00:00:00.000Z</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">tpssh-Ru-1-VAC-LS-dispersion</scalar>
                        <list dictRef="cc:molecule">
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                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
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                           <scalar dataType="xsd:string">Version=EM64L-G09RevA.02</scalar>
                           <scalar dataType="xsd:string">State=1-A</scalar>
                           <scalar dataType="xsd:string">HF=-1769.4606841</scalar>
                           <scalar dataType="xsd:string">S2=0.</scalar>
                           <scalar dataType="xsd:string">S2-1=0.</scalar>
                           <scalar dataType="xsd:string">S2A=0.</scalar>
                           <scalar dataType="xsd:string">RMSD=5.391e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=-0.8756653,3.3836873,5.0010834</scalar>
                           <scalar dataType="xsd:string">Quadrupole=47.1792747,-28.1162689,-19.0630057,-5.4396789,6.9869223,39.7061997</scalar>
                           <scalar dataType="xsd:string">PG=C01[X(C30H20N4O4Ru1)]</scalar>
                        </list>
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                  <list id="molRoot0">
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