<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:am="http://www.iochem-bd.org/dictionary/amber/"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="amber.log">
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      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Amber</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">18</scalar>
               </parameter>
               <parameter dictRef="cc:runDate">
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               </parameter>
               <parameter dictRef="am:hardware">
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                        <scalar dataType="xsd:string" dictRef="cc:parameter">CUDA_VISIBLE_DEVICES</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
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                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CUDA Device ID in use</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CUDA Device Name</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Tesla V100-PCIE-16GB</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CUDA Device Global Mem Size</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16160 MB</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CUDA Device Num Multiprocessors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">80</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CUDA Device Core Freq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.38 GHz</scalar>
                     </list>
                  </list>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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               <parameter dictRef="am:nmropt">
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               <parameter dictRef="am:section.name">
                  <scalar dataType="xsd:string">Nature and format of input</scalar>
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               <parameter dictRef="am:irest">
                  <scalar dataType="xsd:string">1</scalar>
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               <parameter dictRef="am:ntrx">
                  <scalar dataType="xsd:string">1</scalar>
               </parameter>
               <parameter dictRef="am:section.name">
                  <scalar dataType="xsd:string">Nature and format of output</scalar>
               </parameter>
               <parameter dictRef="am:ntxo">
                  <scalar dataType="xsd:string">2</scalar>
               </parameter>
               <parameter dictRef="am:ntpr">
                  <scalar dataType="xsd:string">100000</scalar>
               </parameter>
               <parameter dictRef="am:ntrx">
                  <scalar dataType="xsd:string">1</scalar>
               </parameter>
               <parameter dictRef="am:ntwr">
                  <scalar dataType="xsd:string">50000000</scalar>
               </parameter>
               <parameter dictRef="am:iwrap">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="am:ntwx">
                  <scalar dataType="xsd:string">100000</scalar>
               </parameter>
               <parameter dictRef="am:ntwv">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="am:ntwe">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="am:ioutfm">
                  <scalar dataType="xsd:string">1</scalar>
               </parameter>
               <parameter dictRef="am:ntwprt">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="am:idecomp">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="am:rbornstat">
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               <parameter dictRef="am:section.name">
                  <scalar dataType="xsd:string">Potential function</scalar>
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               <parameter dictRef="am:ntf">
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               </parameter>
               <parameter dictRef="am:ntb">
                  <scalar dataType="xsd:string">2</scalar>
               </parameter>
               <parameter dictRef="am:igb">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="am:nsnb">
                  <scalar dataType="xsd:string">25</scalar>
               </parameter>
               <parameter dictRef="am:ipol">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="am:gbsa">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="am:iesp">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="am:dielc">
                  <scalar dataType="xsd:string">1.00000</scalar>
               </parameter>
               <parameter dictRef="am:cut">
                  <scalar dataType="xsd:string">10.00000</scalar>
               </parameter>
               <parameter dictRef="am:intdiel">
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               </parameter>
               <parameter dictRef="am:section.name">
                  <scalar dataType="xsd:string">Frozen or restrained atoms</scalar>
               </parameter>
               <parameter dictRef="am:ibelly">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="am:ntr">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="am:section.name">
                  <scalar dataType="xsd:string">Molecular dynamics</scalar>
               </parameter>
               <parameter dictRef="am:nstlim">
                  <scalar dataType="xsd:string">50000000</scalar>
               </parameter>
               <parameter dictRef="am:nscm">
                  <scalar dataType="xsd:string">1000</scalar>
               </parameter>
               <parameter dictRef="am:nrespa">
                  <scalar dataType="xsd:string">1</scalar>
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               <parameter dictRef="am:t">
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               </parameter>
               <parameter dictRef="am:dt">
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               </parameter>
               <parameter dictRef="am:vlimit">
                  <scalar dataType="xsd:string">-1.00000</scalar>
               </parameter>
               <parameter dictRef="am:section.name">
                  <scalar dataType="xsd:string">Langevin dynamics temperature regulation</scalar>
               </parameter>
               <parameter dictRef="am:temp0">
                  <scalar dataType="xsd:string">300.00000</scalar>
               </parameter>
               <parameter dictRef="am:tempi">
                  <scalar dataType="xsd:string">0.00000</scalar>
               </parameter>
               <parameter dictRef="am:gamma.ln">
                  <scalar dataType="xsd:string">2.00000</scalar>
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               <parameter dictRef="am:ig">
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               </parameter>
               <parameter dictRef="am:section.name">
                  <scalar dataType="xsd:string">Pressure regulation</scalar>
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               <parameter dictRef="am:pres0">
                  <scalar dataType="xsd:string">1.00000</scalar>
               </parameter>
               <parameter dictRef="am:comp">
                  <scalar dataType="xsd:string">44.60000</scalar>
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               <parameter dictRef="am:taup">
                  <scalar dataType="xsd:string">1.00000</scalar>
               </parameter>
               <parameter dictRef="am:ntp">
                  <scalar dataType="xsd:string">1</scalar>
               </parameter>
               <parameter dictRef="am:mcbarint">
                  <scalar dataType="xsd:string">100</scalar>
               </parameter>
               <parameter dictRef="am:section.name">
                  <scalar dataType="xsd:string">SHAKE</scalar>
               </parameter>
               <parameter dictRef="am:ntc">
                  <scalar dataType="xsd:string">2</scalar>
               </parameter>
               <parameter dictRef="am:jfastw">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="am:tol">
                  <scalar dataType="xsd:string">0.00001</scalar>
               </parameter>
            </parameterList>
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               <crystal>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">89.72166865937615</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">89.7216686593849</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">109.47</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">109.47</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">109.47</scalar>
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|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT</array>
               </module>
               <module cmlx:templateRef="residue.pointer">
                  <array dataType="xsd:integer" dictRef="am:residue.pointer" size="16523">1 15 30 45 65 87 107 126 136 150 165 175 197 214 233 252 266 276 286 301 325 344 354 361 375 387 401 416 435 452 467 484 500 510 529 548 570 592 607 626 641 658 668 683 707 721 741 765 779 786 798 820 831 846 856 873 897 914 933 948 968 984 1003 1017 1027 1037 1061 1071 1087 1104 1118 1134 1144 1154 1164 1174 1188 1198 1208 1215 1229 1241 1255 1270 1289 1308 1323 1340 1356 1375 1399 1418 1437 1459 1476 1495 1517 1532 1542 1561 1585 1599 1619 1636 1650 1657 1669 1686 1701 1716 1726 1741 1755 1772 1791 1815 1835 1851 1870 1894 1904 1914 1933 1943 1959 1969 1985 2001 2011 2021 2031 2050 2066 2085 2095 2102 2116 2128 2142 2157 2176 2193 2208 2225 2241 2263 2280 2299 2318 2334 2349 2368 2390 2407 2417 2436 2451 2465 2485 2495 2519 2526 2538 2560 2576 2598 2608 2627 2641 2658 2677 2696 2716 2732 2742 2766 2776 2786 2803 2813 2829 2839 2856 2875 2885 2895 2905 2915 2929 2948 2958 2965 2979 2991 3005 3029 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9271 9274 9277 9280 9283 9286 9289 9292 9295 9298 9301 9304 9307 9310 9313 9316 9319 9322 9325 9328 9331 9334 9337 9340 9343 9346 9349 9352 9355 9358 9361 9364 9367 9370 9373 9376 9379 9382 9385 9388 9391 9394 9397 9400 9403 9406 9409 9412 9415 9418 9421 9424 9427 9430 9433 9436 9439 9442 9445 9448 9451 9454 9457 9460 9463 9466 9469 9472 9475 9478 9481 9484 9487 9490 9493 9496 9499 9502 9505 9508 9511 9514 9517 9520 9523 9526 9529 9532 9535 9538 9541 9544 9547 9550 9553 9556 9559 9562 9565 9568 9571 9574 9577 9580 9583 9586 9589 9592 9595 9598 9601 9604 9607 9610 9613 9616 9619 9622 9625 9628 9631 9634 9637 9640 9643 9646 9649 9652 9655 9658 9661 9664 9667 9670 9673 9676 9679 9682 9685 9688 9691 9694 9697 9700 9703 9706 9709 9712 9715 9718 9721 9724 9727 9730 9733 9736 9739 9742 9745 9748 9751 9754 9757 9760 9763 9766 9769 9772 9775 9778 9781 9784 9787 9790 9793 9796 9799 9802 9805 9808 9811 9814 9817 9820 9823 9826 9829 9832 9835 9838 9841 9844 9847 9850 9853 9856 9859 9862 9865 9868 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55213 55216 55219 55222 55225 55228 55231 55234 55237 55240 55243 55246 55249 55252 55255 55258 55261 55264 55267 55270 55273 55276 55279 55282 55285 55288 55291 55294 55297 55300 55303 55306 55309 55312 55315 55318 55321 55324 55327 55330 55333 55336 55339 55342 55345 55348 55351 55354 55357 55360 55363 55366 55369 55372 55375 55378 55381 55384 55387 55390 55393 55396 55399 55402 55405 55408 55411 55414 55417 55420 55423 55426 55429 55432 55435 55438 55441 55444 55447 55450 55453 55456 55459 55462 55465 55468 55471 55474 55477 55480 55483 55486 55489 55492 55495 55498 55501 55504 55507 55510 55513 55516 55519 55522 55525 55528 55531 55534 55537 55540 55543 55546 55549 55552 55555 55558 55561 55564 55567 55570 55573 55576 55579 55582 55585 55588 55591 55594 55597 55600 55603 55606 55609 55612 55615 55618 55621 55624 55627 55630 55633 55636 55639 55642 55645 55648 55651 55654 55657 55660 55663 55666 55669 55672 55675 55678 55681 55684 55687 55690 55693 55696 55699 55702 55705 55708 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                  <scalar dictRef="residue.count">494</scalar>
                  <scalar dictRef="residue.atom.index">7806</scalar>
               </module>
               <module cmlx:templateRef="input.file" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="lines">
                     <scalar dataType="xsd:string" dictRef="cc:inputLine">Production</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:inputLine">&amp;cntrl</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:inputLine">imin=0,</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:inputLine">ntx=5,</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:inputLine">irest=1,</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:inputLine">nstlim=50000000,</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:inputLine">dt=0.002,</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:inputLine">ntf=2,</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:inputLine">ntc=2,</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:inputLine">temp0=300.0,</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:inputLine">ntpr=100000,</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:inputLine">ntwx=100000,</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:inputLine">cut=10.0,</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:inputLine">ntb=2,</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:inputLine">ntp=1,</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:inputLine">barostat=2,</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:inputLine">ntt=3,</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:inputLine">gamma_ln=2.0,</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:inputLine">ig=-1,</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:inputLine">/</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="lattice">
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">89.72166865938803 0.0 0.0</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">-29.907220473327687 84.5904012910605 0.0</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">-29.907220473330604 -42.29519552651058 73.25743938985504</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="am:nstep">
                  <scalar dataType="xsd:integer">50000000</scalar>
               </property>
               <property dictRef="am:time">
                  <scalar dataType="xsd:double" units="nonsi:picoseconds">1201029.999</scalar>
               </property>
               <property dictRef="am:temp">
                  <scalar dataType="xsd:double" units="nonsi:k">300.05</scalar>
               </property>
               <property dictRef="am:press">
                  <scalar dataType="xsd:double" units="nonsi2:bar">0.0</scalar>
               </property>
               <property dictRef="am:etot">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">-136061.1382</scalar>
               </property>
               <property dictRef="am:ektot">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">34457.6253</scalar>
               </property>
               <property dictRef="am:eptot">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">-170518.7635</scalar>
               </property>
               <property dictRef="am:bond">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">1477.9094</scalar>
               </property>
               <property dictRef="am:angle">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">3950.4399</scalar>
               </property>
               <property dictRef="am:dihed">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">6352.2252</scalar>
               </property>
               <property dictRef="am:nb14">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">1812.5451</scalar>
               </property>
               <property dictRef="am:eel14">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">19670.5299</scalar>
               </property>
               <property dictRef="am:vdwaals">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">18076.5243</scalar>
               </property>
               <property dictRef="am:eelec">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">-221858.9373</scalar>
               </property>
               <property dictRef="am:ehbond">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">0.0000</scalar>
               </property>
               <property dictRef="am:restraint">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">0.0000</scalar>
               </property>
               <property dictRef="am:ekcmt">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">0.0000</scalar>
               </property>
               <property dictRef="am:virial">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">0.0000</scalar>
               </property>
               <property dictRef="am:volume">
                  <scalar dataType="xsd:double">554875.6544</scalar>
               </property>
               <property dictRef="am:density">
                  <scalar dataType="xsd:double">1.0289</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double" units="si:s">36978.81</scalar>
               </property>
               <property dictRef="am:elapsedstep">
                  <scalar dataType="xsd:double" units="nonsi:milliseconds">0.74</scalar>
               </property>
               <property dictRef="am:nsperday">
                  <scalar dataType="xsd:double">233.65</scalar>
               </property>
               <property dictRef="am:secondsperns">
                  <scalar dataType="xsd:double">369.79</scalar>
               </property>
               <property dictRef="cc:wallTime">
                  <scalar dataType="xsd:integer" units="si:s">36981</scalar>
               </property>
               <property dictRef="cc:cpuTime">
                  <scalar dataType="xsd:double" units="si:s">36887.20</scalar>
               </property>
            </propertyList>
            <molecule id="finalization">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">89.72166865938803</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">89.72166865937615</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">89.7216686593849</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">109.47</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">109.47</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">109.47</scalar>
               </crystal>
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                        x3="-11.37742489"
                        xFract="-0.30686398"
                        y3="14.15505659"
                        yFract="-0.06849836"
                        z3="-34.55331109"
                        zFract="-0.47166965"/>
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                        z3="-33.91545518"
                        zFract="-0.46296261"/>
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                        id="a3"
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                        zFract="-0.48238262"/>
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                        zFract="-0.46648203"/>
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                        yFract="-0.05555076"
                        z3="-35.03478265"
                        zFract="-0.47824198"/>
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                        x3="-10.50866777"
                        xFract="-0.28728201"
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                        yFract="-0.0432144"
                        z3="-34.22998407"
                        zFract="-0.46725608"/>
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                        id="a7"
                        x3="-9.77183421"
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                        zFract="-0.49224273"/>
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                        zFract="-0.49234927"/>
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                        z3="-37.04903414"
                        zFract="-0.5057375"/>
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                        zFract="-0.50416452"/>
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                        xFract="-0.3373833"
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                        zFract="-0.53645899"/>
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                        xFract="-0.35571894"
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                        zFract="-0.55605688"/>
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      </module>
   </module>
</module>
