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                        inline="InChI=1/3C4H9O.C3H5O.CH3.4K/c3*1-4(2,3)5;1-3(2)4;;;;;/h3*1-3H3;1H2,2H3;1H3;;;;/rC15H32K4O4.CH3/c1-12(2,3)20-16-17(20)18(16,20)19(17,21(16,17)13(4,5)6,23(17,18)14(7,8)9)11-15(19,10)22(16,18)19;/h11H2,1-10H3;1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,36,40,31,1;6,10,14,5,2;19,23,27,18,4;49,52,44,3;45;56;57;58;59/E:3*(1,2,3);;;;;;/CRV:3*5.1;1.3,3.3,4.1;1.3;;;;/rA:59nO4O4O4O4CCHHHCHHHCHHHCCHHHCHHHCHHHCCHHHCHHHCHHHCC3HHHCHHCHHHK6K6K7K5/rB:;;;s2;s5;s6;s6;s6;s5;s10;s10;s10;s5;s14;s14;s14;s4;s18;s19;s19;s19;s18;s23;s23;s23;s18;s27;s27;s27;s1;s31;s32;s32;s32;s31;s36;s36;s36;s31;s40;s40;s40;s3;;s45;s45;s45;s44;s49;s49;s44;s52;s52;s52;s1s3s4;s1s2s4s56;s1s2s3s44s49s56s57;s2s3s4s56s57;/rC:-3.3692,1.6554,1.1575;-2.1336,.4926,-2.0807;.1684,1.7711,.3807;-1.4193,-1.424,.9545;-2.377,.4447,-3.4405;-2.5539,1.8666,-4.0108;-1.6507,2.4568,-3.8206;-2.7403,1.8689,-5.0894;-3.4017,2.3574,-3.5201;-3.6596,-.3585,-3.7327;-3.8875,-.4186,-4.8018;-3.5497,-1.3783,-3.3487;-4.51,.1124,-3.2281;-1.2026,-.2299,-4.1777;-1.0732,-1.2523,-3.8058;-1.356,-.2806,-5.2603;-.2791,.3291,-3.9913;-1.2935,-2.675,1.5282;-2.5996,-3.4782,1.368;-3.4231,-2.9419,1.8519;-2.834,-3.5905,.304;-2.5383,-4.4776,1.8103;-.1519,-3.4649,.8584;.7895,-2.9164,.9702;-.0186,-4.4629,1.288;-.3627,-3.5793,-.2103;-.9825,-2.5523,3.0333;-.8772,-3.5249,3.5242;-.0477,-1.9986,3.1723;-1.7904,-2.0059,3.5323;-4.4344,2.2246,1.8293;-4.1356,2.3194,3.3388;-3.2392,2.928,3.4988;-4.9575,2.7683,3.9054;-3.9533,1.317,3.7412;-5.709,1.3776,1.641;-5.952,1.3097,.575;-5.539,.3662,2.0262;-6.5761,1.7972,2.1607;-4.713,3.6447,1.2987;-3.8226,4.2678,1.4334;-4.9471,3.5984,.2298;-5.5503,4.1307,1.8096;1.0575,2.4418,-.3031;2.7203,1.0904,-.5513;3.5937,1.7268,-.6599;2.6109,.6341,.4298;2.589,.4123,-1.392;.9136,2.6579,-1.6925;1.642,3.2482,-2.2343;.2265,2.043,-2.2687;1.8574,3.4646,.4964;1.1649,4.2338,.8531;2.3094,2.9893,1.3688;2.6362,3.9434,-.0989;-1.2153,.7852,2.2633;-3.5542,-.5404,-.2003;-2.0371,2.7146,-.7698;-.0173,-.4815,-.978;/R:/0/N:19,23,27,6,10,14,32,36,40,52,49,18,5,31,44,59,57,56,58,4,2,3,1;45/E:(1,2,3)(4,5,6)(7,8,9);/CRV:16.5,17.6,18.6,19.7,20.4,21.4,22.4,23.4;1.3</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=KOtBu_tet_rad_d_r_sC44C45_12ts_qzvpd.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=20</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=90GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">oldchk=KOtBu_tet_rad_d_r_sC44C45_12ts</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=KOtBu_tet_rad_d_r_sC44C45_12ts_qzvpd</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,s</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,112=403150,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,15=1,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,14=-4,16=1,17=8,24=110,25=1,30=1,70=5002101,72=12,74=-55,116=-2,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=200,8=3,13=1,38=6,53=12/2,8</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">sp qz</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="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">16 16 16 16 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 1 1 1 12 1 1 12 1 1 1 39 39 39 39</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 38.9637079 38.9637079 38.9637079 38.9637079</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 1 0 1 1 0 1 1 1 3 3 3 3</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 22.4200000 22.4200000 22.4200000 22.4200000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /opt/software/gaussian/g16/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>
                  </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="35">7 8 9 11 12 13 15 16 17 20 21 22 24 25 26 28 29 30 33 34 35 37 38 39 41 42 43 46 47 48 50 51 53 54 55</array>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">4</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="4">1.9069169000e+02 2.8605532000e+01 6.5095943000e+00 1.8412455000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="4">7.0815167000e-04 5.4678827000e-03 2.7966605000e-02 1.0764538000e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">5.9853725000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">2.1397624000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">8.0316286000e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">2.2920000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">8.3800000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">2.9200000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">8.4063199228e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">2.0620000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">6.6200000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">F</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.3970000000e+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="16">5 6 10 14 18 19 23 27 31 32 36 40 44 45 49 52</array>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">8</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="8">6.7025071029e+04 1.0039986538e+04 2.2849316911e+03 6.4714122130e+02 2.1109472335e+02 7.6177643862e+01 2.9633839163e+01 1.2187785081e+01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="8">3.8736308501e-05 3.0107917575e-04 1.5787918095e-03 6.6087087195e-03 2.3367123250e-02 7.0420716898e-02 1.7360344953e-01 3.2292305648e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">2</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="2">5.3026006299e+01 1.5258502776e+01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="2">7.4897404492e-02 7.6136220983e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">5.2403957464e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">2.2905022379e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">6.9673283006e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">2.7599337363e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.0739884389e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">4.4981404899e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">5</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="5">1.0512555082e+02 2.4884461066e+01 7.8637230826e+00 2.8407001835e+00 1.1227137335e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="5">8.4647553844e-04 6.6274038534e-03 3.0120390419e-02 9.9951435476e-02 2.3826299282e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">4.6050725555e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.8937530913e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">7.5983791611e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.8480000000e+00</array>
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                           <array dataType="xsd:double" dictRef="x:exponent" size="1">2.2800000000e-01</array>
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                           <array dataType="xsd:double" dictRef="x:exponent" size="1">8.4282371424e-01</array>
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                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.2863997974e-01</array>
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                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.7750000000e+00</array>
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                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.3000000000e+00</array>
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                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">4.4400000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
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                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.2546378695e-01</array>
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                           <array dataType="xsd:double" dictRef="x:exponent" size="1">2.6660000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
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                           <array dataType="xsd:double" dictRef="x:exponent" size="1">8.5900000000e-01</array>
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                           <scalar dataType="xsd:string" dictRef="x:itype">G</scalar>
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                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.8460000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
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                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">56 57 58 59</array>
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                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.2000000000e-02</array>
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                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.7000000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">5.1000000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.8000000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">5.4000000000e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">F</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">2.6700000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                     </module>
                     <module cmlx:templateRef="pseudopot">
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">2</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">3</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">4</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">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">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">11</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">12</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">13</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">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">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">16</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">17</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">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">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">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">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">26</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">27</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">28</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">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">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">31</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">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">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">35</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">36</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">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">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">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">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">46</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">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">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">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">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">51</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">52</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">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">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">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">19</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">19</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">19</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">19</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                     </module>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX=  0.540000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</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">1.00e+00</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                              <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0041454229</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">C-PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">UFF</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">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Benzene</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">2.270600</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.253301</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1561385 0.1457201 0.1333230</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 3046 3046 3046 3046 3046 MxSgAt= 59 MxSgA2= 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="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">-3331.53150142486</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3331.59029435174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058792926878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3331.65118607767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060891725929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3331.65131596433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000129886655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3331.65140445947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088495142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3331.65140730148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002842010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3331.65140762582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000324343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3331.65140768132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3331.65140770706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3331.65140771901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3331.65140772341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3331.65140772573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3331.65140772611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3331.65140772576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3331.65140772839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3331.65140772027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000008112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3331.65140771315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000007119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3331.65140770975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000003402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3331.65140770964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3331.65140770969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3331.65140770979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3331.65140770964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3331.65140770981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3331.65140770974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3331.65140770978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3331.65140770970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3331.65140770973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</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">-3331.65140771</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">27</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.7773</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.320762594023e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.498620764672e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.776943524358e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot= 12079595520 LenX= 12059363794 LenY= 12049286344</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7773</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">O O O O C C H H H C H H H C H H H C C H H H C H H H C H H H C C H H H C H H H C H H H C C H H H C H H C H H H K K K K</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="59">17 17 17 17 13 13 1 1 1 13 1 1 1 13 1 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 13 13 1 1 1 13 1 1 13 1 1 1 39 39 39 39</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="59">0.00061 -0.00111 -0.00184 0.00003 0.00011 0.00059 -0.00018 -0.00002 -0.00002 -0.00022 -0.00000 0.00001 0.00001 0.00022 -0.00001 -0.00001 -0.00009 -0.00001 0.00002 0.00000 -0.00000 0.00000 0.00001 0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.02674 0.29737 -0.00866 -0.00377 -0.00886 0.08496 -0.00763 -0.00855 0.02428 -0.00204 -0.00139 -0.00013 0.00017 0.00000 0.02750 0.00178</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="59">-0.36940 0.67439 1.11625 -0.02009 0.12132 0.66226 -0.80956 -0.08044 -0.09005 -0.24944 -0.00860 0.05653 0.03220 0.24766 -0.04081 -0.05158 -0.41796 -0.00603 0.02804 0.00639 -0.00187 0.00023 0.00950 0.14534 0.00630 -0.00609 -0.00147 -0.00155 -0.00193 0.00098 -0.00587 0.02703 -0.00205 0.00787 -0.00145 0.02040 -0.00058 -0.00129 0.00847 -0.02673 0.01206 0.00843 -0.00793 -30.05815 334.30073 -38.71955 -16.83476 -39.59447 95.50740 -34.10103 -38.22292 27.29504 -9.12050 -6.19507 -0.57702 0.03503 0.00043 5.74375 0.37228</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="59">-0.13181 0.24064 0.39830 -0.00717 0.04329 0.23631 -0.28887 -0.02870 -0.03213 -0.08901 -0.00307 0.02017 0.01149 0.08837 -0.01456 -0.01840 -0.14914 -0.00215 0.01000 0.00228 -0.00067 0.00008 0.00339 0.05186 0.00225 -0.00217 -0.00052 -0.00055 -0.00069 0.00035 -0.00209 0.00964 -0.00073 0.00281 -0.00052 0.00728 -0.00021 -0.00046 0.00302 -0.00954 0.00430 0.00301 -0.00283 -10.72549 119.28681 -13.81610 -6.00706 -14.12829 34.07942 -12.16810 -13.63889 9.73955 -3.25442 -2.21055 -0.20589 0.01250 0.00015 2.04951 0.13284</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="59">-0.12322 0.22495 0.37234 -0.00670 0.04047 0.22091 -0.27004 -0.02683 -0.03004 -0.08320 -0.00287 0.01886 0.01074 0.08261 -0.01361 -0.01720 -0.13942 -0.00201 0.00935 0.00213 -0.00062 0.00008 0.00317 0.04848 0.00210 -0.00203 -0.00049 -0.00052 -0.00064 0.00033 -0.00196 0.00902 -0.00068 0.00263 -0.00048 0.00680 -0.00019 -0.00043 0.00282 -0.00892 0.00402 0.00281 -0.00265 -10.02632 111.51072 -12.91545 -5.61547 -13.20729 31.85784 -11.37488 -12.74979 9.10464 -3.04227 -2.06645 -0.19247 0.01169 0.00014 1.91591 0.12418</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">0.000415 -0.002554 -0.008990 0.000782 0.001027 0.001444 0.001494 0.000432 0.001519 0.000474 0.000310 0.000381 0.000609 0.000010 -0.000106 -0.000161 -0.000796 0.000054 0.000101 0.000130 0.000107 -0.000002 -0.000078 -0.000514 -0.000240 -0.000208 -0.000095 -0.000128 -0.000242 -0.000003 0.000507 0.000204 0.000143 0.000163 0.000167 0.000410 0.000489 0.000317 0.000285 0.000506 0.000507 0.000764 0.000346 -0.030569 0.276022 0.039471 -0.017248 -0.020680 0.093518 0.008824 0.015567 -0.006479 -0.002739 -0.005055 -0.002186 0.000273 0.000753 0.034534 0.003165</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="59">-0.000677 -0.000249 -0.058965 -0.000092 -0.000171 -0.001022 -0.002386 -0.000717 -0.000969 -0.000150 -0.000172 -0.000022 -0.000235 0.000050 0.000425 -0.000200 -0.000106 0.000225 0.000138 0.000029 0.000193 0.000159 0.000637 0.001155 0.000536 0.000817 0.000044 0.000102 -0.000021 -0.000090 -0.000426 -0.000318 -0.000364 -0.000218 -0.000278 -0.000258 -0.000263 -0.000201 -0.000190 -0.000347 -0.000413 -0.000422 -0.000231 -0.042400 0.052557 0.003380 -0.016707 0.009973 0.217213 0.012595 0.004412 0.004649 0.000313 0.000129 0.005214 -0.001764 -0.000125 -0.014707 0.004219</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="59">0.000262 0.002803 0.067955 -0.000690 -0.000856 -0.000422 0.000892 0.000285 -0.000550 -0.000324 -0.000138 -0.000359 -0.000374 -0.000060 -0.000318 0.000361 0.000902 -0.000279 -0.000239 -0.000159 -0.000300 -0.000157 -0.000559 -0.000641 -0.000297 -0.000610 0.000051 0.000026 0.000264 0.000093 -0.000081 0.000114 0.000221 0.000055 0.000110 -0.000152 -0.000227 -0.000116 -0.000095 -0.000159 -0.000095 -0.000342 -0.000115 0.072969 -0.328579 -0.042851 0.033954 0.010708 -0.310731 -0.021419 -0.019979 0.001829 0.002426 0.004925 -0.003028 0.001491 -0.000628 -0.019827 -0.007385</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">0.001079 -0.004378 0.110791 0.001288 0.001155 0.000878 0.000639 0.000225 0.000201 0.000499 0.000362 0.000555 0.000427 0.001112 0.000975 0.000505 0.001333 0.000626 0.000430 0.000335 0.000455 0.000295 0.000772 0.000888 0.000366 0.000735 0.000376 0.000257 0.000414 0.000288 -0.000004 -0.000025 -0.000088 -0.000039 0.000048 0.000097 0.000113 0.000143 0.000027 -0.000168 -0.000355 -0.000214 -0.000160 0.086102 -0.492386 0.024295 -0.013855 -0.015552 -0.454639 0.011912 0.007933 0.002535 -0.002110 -0.001605 0.002631 0.001157 0.000636 0.020498 0.008706</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="59">-0.001374 0.000302 -0.017288 -0.000764 0.001124 0.001776 0.003933 0.001164 0.001115 0.000441 0.000454 0.000328 0.000321 0.001274 0.000864 0.000874 0.002303 -0.000392 -0.000193 -0.000221 -0.000116 -0.000137 -0.000251 -0.000309 -0.000125 -0.000067 -0.000391 -0.000234 -0.000513 -0.000384 -0.000586 -0.000454 -0.000529 -0.000319 -0.000414 -0.000294 -0.000221 -0.000279 -0.000220 -0.000499 -0.000663 -0.000388 -0.000314 0.000598 0.092283 -0.003575 -0.011263 0.009455 -0.009301 -0.024594 0.028984 0.007626 0.000193 0.000957 0.003281 -0.001793 -0.000271 -0.024213 0.002349</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="59">-0.001421 0.000316 -0.013103 -0.000669 0.000629 0.000454 0.000826 0.000245 0.000129 0.000226 0.000235 0.000204 0.000125 0.001175 0.000933 0.000782 0.002478 -0.000515 -0.000242 -0.000210 -0.000157 -0.000198 -0.000527 -0.000940 -0.000373 -0.000244 -0.000505 -0.000384 -0.000731 -0.000368 -0.000038 -0.000010 0.000054 0.000018 -0.000078 -0.000052 -0.000045 -0.000088 -0.000020 0.000034 0.000220 0.000057 0.000071 -0.007912 -0.070407 -0.009353 -0.035041 0.042962 0.010144 -0.025104 0.023051 0.012924 0.004081 0.005645 0.003497 -0.000493 -0.000182 -0.007487 -0.001511</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">-0.0631 0.8299 0.5544 0.7857 -0.3012 0.5403 -0.6154 -0.4697 0.633</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -9.0E-4 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.124 0.068 -0.192</vector3>
                     <vector3 dictRef="g:coupling.g">0.044 0.024 -0.068</vector3>
                     <vector3 dictRef="g:coupling.ten">0.041 0.023 -0.064</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</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">0.7908 0.61 -0.0493 0.1636 -0.133 0.9775 -0.5898 0.7811 0.2049</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0059 0.0028 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.431 -0.203 -0.227</vector3>
                     <vector3 dictRef="g:coupling.g">0.154 -0.073 -0.081</vector3>
                     <vector3 dictRef="g:coupling.ten">0.144 -0.068 -0.076</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</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">-0.6247 0.7809 -0.0026 0.4739 0.3818 0.7935 0.6206 0.4944 -0.6086</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1476 0.0513 0.0962</vector3>
                     <vector3 dictRef="g:coupling.mhz">10.677 -3.714 -6.963</vector3>
                     <vector3 dictRef="g:coupling.g">3.81 -1.325 -2.485</vector3>
                     <vector3 dictRef="g:coupling.ten">3.561 -1.239 -2.323</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</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">-0.1491 0.6587 0.7375 0.6362 -0.507 0.5815 0.757 0.5559 -0.3435</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -9.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.082 0.068 -0.15</vector3>
                     <vector3 dictRef="g:coupling.g">0.029 0.024 -0.054</vector3>
                     <vector3 dictRef="g:coupling.ten">0.027 0.023 -0.05</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</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">-0.3671 -0.1275 0.9214 -0.4866 0.8705 -0.0735 0.7927 0.4754 0.3816</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -9.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.187 -0.117 0.303</vector3>
                     <vector3 dictRef="g:coupling.g">-0.067 -0.042 0.108</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.062 -0.039 0.101</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">-0.5523 0.2525 0.7945 -0.0743 0.9343 -0.3485 0.8304 0.2516 0.4972</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0013 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.203 -0.169 0.372</vector3>
                     <vector3 dictRef="g:coupling.g">-0.072 -0.06 0.133</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.068 -0.056 0.124</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">-0.5553 -0.467 0.6882 -0.4072 0.8742 0.2646 0.7251 0.1333 0.6756</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0024 0.0053</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.516 -1.299 2.815</vector3>
                     <vector3 dictRef="g:coupling.g">-0.541 -0.463 1.004</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.506 -0.433 0.939</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">-0.5819 -0.4073 0.7039 -0.3772 0.902 0.2101 0.7205 0.1432 0.6785</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -8.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.437 -0.402 0.839</vector3>
                     <vector3 dictRef="g:coupling.g">-0.156 -0.144 0.299</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.146 -0.134 0.28</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">-0.3174 -0.4777 0.8192 -0.2553 0.875 0.4113 0.9133 0.0785 0.3997</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.001 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.564 -0.516 1.08</vector3>
                     <vector3 dictRef="g:coupling.g">-0.201 -0.184 0.385</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.188 -0.172 0.36</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">-0.3916 -0.0333 0.9195 -0.424 0.8935 -0.1482 0.8166 0.4479 0.364</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.07 -0.057 0.127</vector3>
                     <vector3 dictRef="g:coupling.g">-0.025 -0.02 0.045</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.023 -0.019 0.042</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</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">-0.4735 -0.1348 0.8704 -0.4225 0.9019 -0.0901 0.7729 0.4104 0.484</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.225 -0.195 0.42</vector3>
                     <vector3 dictRef="g:coupling.g">-0.08 -0.069 0.15</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.075 -0.065 0.14</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</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">-0.3853 0.0562 0.9211 -0.4848 0.8369 -0.2539 0.7851 0.5444 0.2952</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.258 -0.216 0.474</vector3>
                     <vector3 dictRef="g:coupling.g">-0.092 -0.077 0.169</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.086 -0.072 0.158</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</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">-0.2992 0.0385 0.9534 -0.343 0.9281 -0.1451 0.8904 0.3704 0.2645</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.251 -0.22 0.47</vector3>
                     <vector3 dictRef="g:coupling.g">-0.089 -0.078 0.168</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.084 -0.073 0.157</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</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">-0.5938 -0.1898 0.7819 -0.5567 0.7986 -0.2289 0.581 0.5712 0.5798</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0011 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.176 -0.142 0.319</vector3>
                     <vector3 dictRef="g:coupling.g">-0.063 -0.051 0.114</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.059 -0.048 0.106</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">-0.592 -0.1109 0.7982 -0.5948 0.7285 -0.3399 0.5438 0.676 0.4973</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -8.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.581 -0.431 1.011</vector3>
                     <vector3 dictRef="g:coupling.g">-0.207 -0.154 0.361</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.194 -0.144 0.337</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</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">-0.6387 -0.3411 0.6897 -0.5717 0.8103 -0.1286 0.515 0.4764 0.7126</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.446 -0.363 0.808</vector3>
                     <vector3 dictRef="g:coupling.g">-0.159 -0.129 0.288</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.149 -0.121 0.27</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</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">-0.6446 -0.3443 0.6826 -0.6102 0.7696 -0.188 0.4606 0.5377 0.7062</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0018 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.346 -0.944 2.29</vector3>
                     <vector3 dictRef="g:coupling.g">-0.48 -0.337 0.817</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.449 -0.315 0.764</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</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">0.0064 0.5258 0.8506 0.8112 -0.5001 0.303 0.5847 0.688 -0.4298</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.081 -0.064 0.145</vector3>
                     <vector3 dictRef="g:coupling.g">-0.029 -0.023 0.052</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.027 -0.021 0.048</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">-0.1461 0.5314 0.8344 0.7482 -0.4924 0.4446 0.6472 0.6893 -0.3257</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.048 -0.04 0.088</vector3>
                     <vector3 dictRef="g:coupling.g">-0.017 -0.014 0.031</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.016 -0.013 0.029</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">0.0376 0.5159 0.8558 0.7213 -0.6067 0.334 0.6916 0.6048 -0.3949</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.158 -0.135 0.293</vector3>
                     <vector3 dictRef="g:coupling.g">-0.056 -0.048 0.105</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.053 -0.045 0.098</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">-0.2014 0.4257 0.8822 0.7271 -0.5385 0.4259 0.6563 0.7272 -0.201</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.186 -0.159 0.345</vector3>
                     <vector3 dictRef="g:coupling.g">-0.066 -0.057 0.123</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.062 -0.053 0.115</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</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">-0.0953 0.4854 0.8691 0.8211 -0.4552 0.3443 0.5628 0.7464 -0.3552</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.135 -0.119 0.254</vector3>
                     <vector3 dictRef="g:coupling.g">-0.048 -0.042 0.091</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.045 -0.04 0.085</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">-0.1356 0.4136 0.9003 0.8527 -0.4139 0.3186 0.5044 0.811 -0.2965</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -5.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.102 -0.073 0.176</vector3>
                     <vector3 dictRef="g:coupling.g">-0.037 -0.026 0.063</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.034 -0.024 0.059</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">-0.2892 0.4694 0.8343 0.8869 -0.1964 0.418 0.3601 0.8609 -0.3595</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.567 -0.457 1.024</vector3>
                     <vector3 dictRef="g:coupling.g">-0.202 -0.163 0.365</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.189 -0.152 0.342</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">-0.1978 0.4128 0.8891 0.9183 -0.2393 0.3154 0.343 0.8788 -0.3317</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.236 -0.202 0.438</vector3>
                     <vector3 dictRef="g:coupling.g">-0.084 -0.072 0.156</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.079 -0.067 0.146</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</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">-0.4181 0.3434 0.841 0.7862 -0.3269 0.5244 0.455 0.8805 -0.1333</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.361 -0.298 0.659</vector3>
                     <vector3 dictRef="g:coupling.g">-0.129 -0.106 0.235</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.12 -0.099 0.22</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</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">0.1208 0.6572 0.744 0.861 -0.4423 0.2509 -0.494 -0.6103 0.6193</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.062 -0.054 0.115</vector3>
                     <vector3 dictRef="g:coupling.g">-0.022 -0.019 0.041</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.021 -0.018 0.038</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</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">0.0098 0.6679 0.7442 0.9054 -0.3218 0.2768 0.4244 0.6711 -0.6079</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.172 -0.155 0.327</vector3>
                     <vector3 dictRef="g:coupling.g">-0.061 -0.055 0.117</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.057 -0.052 0.109</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</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">0.0738 0.7485 0.659 0.9034 -0.33 0.2737 -0.4223 -0.5752 0.7006</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.333 -0.293 0.626</vector3>
                     <vector3 dictRef="g:coupling.g">-0.119 -0.105 0.223</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.111 -0.098 0.209</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">0.1334 0.7259 0.6748 0.8174 -0.4656 0.3392 -0.5603 -0.5063 0.6555</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.202 -0.174 0.377</vector3>
                     <vector3 dictRef="g:coupling.g">-0.072 -0.062 0.134</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.068 -0.058 0.126</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</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">0.4079 0.6145 0.6753 -0.3317 0.7888 -0.5175 0.8506 0.0129 -0.5256</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.063 -0.054 0.117</vector3>
                     <vector3 dictRef="g:coupling.g">-0.022 -0.019 0.042</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.021 -0.018 0.039</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</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">0.3763 0.8358 0.3998 0.5557 -0.5489 0.6244 0.7414 -0.0128 -0.671</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.045 -0.038 0.083</vector3>
                     <vector3 dictRef="g:coupling.g">-0.016 -0.013 0.029</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.015 -0.013 0.028</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">0.4471 0.8384 0.3118 0.5816 -0.5373 0.6108 -0.6796 0.0917 0.7279</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.209 -0.176 0.385</vector3>
                     <vector3 dictRef="g:coupling.g">-0.075 -0.063 0.137</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.07 -0.059 0.128</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">0.4319 0.7899 0.4352 0.4804 -0.6099 0.6302 0.7633 -0.0631 -0.6429</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.122 -0.11 0.232</vector3>
                     <vector3 dictRef="g:coupling.g">-0.044 -0.039 0.083</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.041 -0.037 0.078</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3643 0.7807 0.5077 -0.5845 0.6161 -0.528 0.725 0.1044 -0.6808</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.163 -0.137 0.3</vector3>
                     <vector3 dictRef="g:coupling.g">-0.058 -0.049 0.107</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.054 -0.046 0.1</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2372 0.6042 0.7607 -0.3386 0.7854 -0.5182 0.9105 0.1346 -0.3909</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.038 -0.036 0.074</vector3>
                     <vector3 dictRef="g:coupling.g">-0.014 -0.013 0.026</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.013 -0.012 0.025</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">0.1459 0.5659 0.8115 -0.2708 0.8118 -0.5174 0.9515 0.1443 -0.2716</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.159 -0.145 0.304</vector3>
                     <vector3 dictRef="g:coupling.g">-0.057 -0.052 0.108</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.053 -0.048 0.101</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">0.2395 0.566 0.7889 -0.4289 0.7906 -0.437 0.871 0.2336 -0.4321</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.141 -0.123 0.264</vector3>
                     <vector3 dictRef="g:coupling.g">-0.05 -0.044 0.094</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.047 -0.041 0.088</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</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">0.2976 0.6115 0.7332 -0.2957 0.7892 -0.5382 0.9078 0.0567 -0.4157</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.108 -0.099 0.207</vector3>
                     <vector3 dictRef="g:coupling.g">-0.038 -0.035 0.074</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.036 -0.033 0.069</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">0.4665 0.4991 0.7303 -0.1267 0.8548 -0.5032 0.8754 -0.1422 -0.462</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -3.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.061 -0.046 0.107</vector3>
                     <vector3 dictRef="g:coupling.g">-0.022 -0.016 0.038</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.02 -0.015 0.036</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">0.4556 0.851 0.2612 0.3708 -0.4482 0.8134 0.8093 -0.2737 -0.5198</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.285 -0.276 0.562</vector3>
                     <vector3 dictRef="g:coupling.g">-0.102 -0.099 0.2</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.095 -0.092 0.187</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">0.333 0.5904 0.7353 -0.0553 0.7906 -0.6098 0.9413 -0.1624 -0.2959</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.251 -0.241 0.492</vector3>
                     <vector3 dictRef="g:coupling.g">-0.09 -0.086 0.176</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.084 -0.08 0.164</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</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">0.4726 0.6168 0.6294 -0.1327 0.7559 -0.6411 0.8712 -0.2195 -0.4391</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.15 -0.14 0.29</vector3>
                     <vector3 dictRef="g:coupling.g">-0.054 -0.05 0.104</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.05 -0.047 0.097</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">-0.6814 0.7312 0.0316 0.7211 0.6635 0.1994 -0.1249 -0.1587 0.9794</matrix>
                     <vector3 dictRef="g:coupling.au">-0.123 0.0488 0.0742</vector3>
                     <vector3 dictRef="g:coupling.mhz">-16.503 6.55 9.954</vector3>
                     <vector3 dictRef="g:coupling.g">-5.889 2.337 3.552</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.505 2.185 3.32</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">-0.4538 -0.4244 0.7836 0.4372 0.6602 0.6107 0.7765 -0.6197 0.114</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3439 -0.3386 0.6825</vector3>
                     <vector3 dictRef="g:coupling.mhz">-46.146 -45.441 91.587</vector3>
                     <vector3 dictRef="g:coupling.g">-16.466 -16.214 32.68</vector3>
                     <vector3 dictRef="g:coupling.ten">-15.393 -15.157 30.55</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</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">-0.0157 0.1986 0.98 -0.462 0.8677 -0.1833 0.8867 0.4556 -0.0781</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0447 -0.0076 0.0523</vector3>
                     <vector3 dictRef="g:coupling.mhz">-23.844 -4.044 27.888</vector3>
                     <vector3 dictRef="g:coupling.g">-8.508 -1.443 9.951</vector3>
                     <vector3 dictRef="g:coupling.ten">-7.953 -1.349 9.302</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</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">0.528 0.7468 0.4044 0.8474 -0.4949 -0.1923 -0.0565 -0.4442 0.8942</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0455 -0.0066 0.0521</vector3>
                     <vector3 dictRef="g:coupling.mhz">-24.262 -3.521 27.784</vector3>
                     <vector3 dictRef="g:coupling.g">-8.657 -1.257 9.914</vector3>
                     <vector3 dictRef="g:coupling.ten">-8.093 -1.175 9.268</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">0.5849 0.5934 -0.553 0.8089 -0.3764 0.4517 -0.0599 0.7115 0.7001</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0454 -0.0082 0.0536</vector3>
                     <vector3 dictRef="g:coupling.mhz">-24.221 -4.355 28.576</vector3>
                     <vector3 dictRef="g:coupling.g">-8.643 -1.554 10.197</vector3>
                     <vector3 dictRef="g:coupling.ten">-8.079 -1.453 9.532</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</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">0.0433 0.0181 0.9989 0.7521 0.6576 -0.0445 -0.6577 0.7532 0.0149</matrix>
                     <vector3 dictRef="g:coupling.au">-0.311 -0.3034 0.6144</vector3>
                     <vector3 dictRef="g:coupling.mhz">-41.727 -40.72 82.446</vector3>
                     <vector3 dictRef="g:coupling.g">-14.889 -14.53 29.419</vector3>
                     <vector3 dictRef="g:coupling.ten">-13.918 -13.583 27.501</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">0.3533 0.3319 0.8747 0.7273 -0.6855 -0.0336 0.5885 0.648 -0.4836</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0409 -0.0013 0.0421</vector3>
                     <vector3 dictRef="g:coupling.mhz">-21.811 -0.678 22.489</vector3>
                     <vector3 dictRef="g:coupling.g">-7.783 -0.242 8.025</vector3>
                     <vector3 dictRef="g:coupling.ten">-7.275 -0.226 7.501</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</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">-0.3782 -0.3564 0.8544 -0.5862 0.8065 0.077 0.7165 0.4717 0.514</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0424 8.0E-4 0.0416</vector3>
                     <vector3 dictRef="g:coupling.mhz">-22.637 0.452 22.185</vector3>
                     <vector3 dictRef="g:coupling.g">-8.077 0.161 7.916</vector3>
                     <vector3 dictRef="g:coupling.ten">-7.551 0.151 7.4</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</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">-0.6258 -0.4 0.6696 0.7291 -0.6051 0.3199 0.2772 0.6884 0.6703</matrix>
                     <vector3 dictRef="g:coupling.au">-0.013 -0.0052 0.0183</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.747 -0.703 2.45</vector3>
                     <vector3 dictRef="g:coupling.g">-0.623 -0.251 0.874</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.583 -0.234 0.817</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</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">0.7068 0.6041 -0.3681 0.6936 -0.4896 0.5283 -0.1389 0.6287 0.7651</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0011 0.0057</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.477 -0.588 3.065</vector3>
                     <vector3 dictRef="g:coupling.g">-0.884 -0.21 1.094</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.826 -0.196 1.023</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">0.8252 0.4737 -0.3077 -0.5649 0.6857 -0.4591 -0.0065 0.5526 0.8334</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0063 -0.0023 0.0087</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.379 -1.242 4.621</vector3>
                     <vector3 dictRef="g:coupling.g">-1.206 -0.443 1.649</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.127 -0.414 1.542</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</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">-0.6058 -0.1038 0.7888 0.7149 -0.5062 0.4824 0.3492 0.8562 0.3809</matrix>
                     <vector3 dictRef="g:coupling.au">-0.006 -0.0018 0.0078</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.206 -0.979 4.184</vector3>
                     <vector3 dictRef="g:coupling.g">-1.144 -0.349 1.493</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.069 -0.327 1.396</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">-0.4655 0.8788 -0.1053 0.6537 0.4215 0.6285 -0.5967 -0.2237 0.7707</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -7.0E-4 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.058 -0.018 0.075</vector3>
                     <vector3 dictRef="g:coupling.g">-0.021 -0.006 0.027</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.019 -0.006 0.025</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">K</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">39</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0904 0.2101 0.9735 -0.4861 0.8625 -0.1411 0.8692 0.4605 -0.1801</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.017 -0.011 0.029</vector3>
                     <vector3 dictRef="g:coupling.g">-0.006 -0.004 0.01</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.006 -0.004 0.01</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">K</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">39</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3663 -0.0381 0.9297 -0.2802 0.9483 0.1493 0.8873 0.3152 -0.3367</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0291 -0.0219 0.051</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.724 -0.547 1.271</vector3>
                     <vector3 dictRef="g:coupling.g">-0.258 -0.195 0.454</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.242 -0.182 0.424</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">K</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">39</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1298059S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-09-25T23:46:52.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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