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                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#B3LYP/6-31G(d,p) SCF=Tight Pop=(ESP,Dipole,Regular) Iop(6/33=2) Iop(6</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=101,11=2,24=10,25=1,30=1,74=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,32=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/15=24,28=1,33=2,42=6,50=1/1,2</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">partial charges</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101">Stoichiometry    C45H54N8O10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Framework group  C1[X(C45H54N8O10)]</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Deg. of freedom   345</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Full point group                 C1      NOp   1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Largest Abelian subgroup         C1      NOp   1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Largest concise Abelian subgroup C1      NOp   1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1215</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <list cmlx:templateRef="symmadapt">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1215</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">2142</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1215</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">9842.4727083542</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">117</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">T</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                           </atom>
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0.75358 0.75831 0.76513 0.77174 0.77422 0.77757 0.77850 0.78013 0.78367 0.78732 0.79151 0.79379 0.79616 0.79744 0.79998 0.80461 0.80856 0.81107 0.81248 0.81352 0.81425 0.81680 0.81869 0.82131 0.82246 0.82348 0.82612 0.83022 0.83106 0.83189 0.83280 0.83706 0.83785 0.84054 0.84212 0.84395 0.84753 0.84942 0.85163 0.85300 0.85399 0.85827 0.85974 0.86242 0.86585 0.87003 0.87211 0.87393 0.87546 0.87664 0.88087 0.88236 0.88536 0.88701 0.88967 0.89210 0.89730 0.89947 0.90389 0.90520 0.90666 0.91089 0.91225 0.91794 0.92009 0.92127 0.92297 0.92544 0.92880 0.93169 0.93816 0.93995 0.94131 0.94271 0.94624 0.94833 0.95028 0.95536 0.95740 0.95901 0.96098 0.96391 0.96646 0.96941 0.97292 0.97739 0.97983 0.98131 0.98782 0.98981 0.99350 0.99788 1.00013 1.00151 1.00777 1.01070 1.01321 1.01558 1.01995 1.02299 1.02690 1.03247 1.03565 1.03740 1.04366 1.04749 1.05363 1.05602 1.06092 1.06513 1.06786 1.06923 1.07387 1.07756 1.08963 1.09322 1.09752 1.10057 1.10469 1.10922 1.11032 1.11399 1.12187 1.12417 1.12893 1.13243 1.13817 1.13994 1.14605 1.14906 1.15104 1.15878 1.16104 1.16923 1.17286 1.17338 1.17831 1.18238 1.18491 1.19093 1.19651 1.19799 1.20299 1.20733 1.21395 1.21549 1.22299 1.22944 1.23614 1.23761 1.24427 1.25240 1.25323 1.25883 1.26874 1.27521 1.28275 1.28295 1.28859 1.29267 1.29838 1.30131 1.30439 1.31043 1.31404 1.32112 1.32356 1.32748 1.33622 1.34341 1.34447 1.34647 1.34840 1.35516 1.36212 1.36550 1.36928 1.37814 1.37875 1.38364 1.38658 1.39236 1.39631 1.40140 1.40671 1.40885 1.41102 1.41525 1.41878 1.42240 1.42812 1.42988 1.43189 1.43536 1.43905 1.44252 1.44822 1.45540 1.45962 1.46405 1.46465 1.46721 1.47177 1.48195 1.48339 1.48653 1.49230 1.49662 1.50278 1.51392 1.52028 1.52913 1.53410 1.53657 1.54244 1.54708 1.55320 1.56594 1.56912 1.57774 1.57935 1.58990 1.59447 1.59970 1.60421 1.60491 1.61812 1.62111 1.62497 1.63385 1.64732 1.64977 1.66333 1.66374 1.66558 1.67538 1.67835 1.68548 1.69281 1.69547 1.69945 1.70742 1.71097 1.71463 1.71754 1.71988 1.72559 1.72619 1.73363 1.73530 1.74102 1.74521 1.74652 1.75078 1.75476 1.75878 1.76198 1.76575 1.76857 1.77267 1.77829 1.78117 1.78412 1.78631 1.79061 1.79254 1.80030 1.80529 1.80761 1.80857 1.81453 1.81510 1.81782 1.81851 1.82515 1.82722 1.82883 1.83108 1.83483 1.83710 1.83870 1.83972 1.84209 1.84529 1.84678 1.84744 1.84832 1.85065 1.85641 1.85743 1.86283 1.86470 1.86794 1.87461 1.87815 1.87990 1.88313 1.88436 1.88584 1.88828 1.89178 1.89846 1.89953 1.90067 1.90295 1.90723 1.90936 1.91244 1.91766 1.92144 1.92462 1.92752 1.93358 1.93520 1.93748 1.94329 1.94521 1.94730 1.95161 1.95260 1.95561 1.95919 1.95975 1.96104 1.96577 1.96854 1.96937 1.97134 1.97687 1.98060 1.98439 1.98914 1.99140 1.99397 1.99600 1.99684 1.99875 2.00171 2.00892 2.01066 2.01516 2.01667 2.02013 2.02057 2.02698 2.02791 2.03053 2.03225 2.03531 2.03690 2.03953 2.04216 2.04460 2.04721 2.05064 2.05459 2.05943 2.05989 2.06270 2.06383 2.06745 2.06933 2.07126 2.07543 2.07920 2.08133 2.08163 2.08888 2.08971 2.09337 2.10125 2.10359 2.10519 2.10892 2.11448 2.11528 2.11580 2.11979 2.12165 2.12273 2.12751 2.13210 2.13534 2.13753 2.13844 2.14204 2.14846 2.16009 2.16481 2.17893 2.18542 2.18662 2.18880 2.19050 2.19372 2.20151 2.20406 2.20770 2.20990 2.21606 2.21806 2.21913 2.23008 2.23278 2.23829 2.23911 2.24750 2.25654 2.26056 2.26440 2.26939 2.27058 2.27433 2.27720 2.28340 2.28786 2.29208 2.29628 2.29707 2.30092 2.30439 2.30947 2.31097 2.31318 2.31478 2.31593 2.31706 2.32157 2.32723 2.32938 2.33214 2.33798 2.34054 2.34204 2.34636 2.35103 2.35438 2.35724 2.36080 2.36425 2.36686 2.37353 2.37713 2.37804 2.37838 2.38778 2.39230 2.39355 2.39769 2.40514 2.40771 2.41405 2.41416 2.41654 2.41898 2.42075 2.42244 2.42575 2.43615 2.43937 2.44217 2.44571 2.44713 2.45028 2.45294 2.45936 2.46217 2.46755 2.47144 2.47543 2.47695 2.48571 2.48934 2.49523 2.50207 2.50436 2.50907 2.51478 2.51551 2.52392 2.52548 2.53014 2.53120 2.53199 2.53516 2.54086 2.54720 2.55071 2.55496 2.56036 2.56145 2.56992 2.57423 2.57470 2.57981 2.58206 2.58454 2.58655 2.59265 2.59426 2.59730 2.59996 2.60435 2.60672 2.61048 2.61223 2.61571 2.61771 2.62343 2.62740 2.62939 2.63338 2.63629 2.64019 2.64389 2.64558 2.65017 2.65268 2.65484 2.65868 2.65910 2.66435 2.66835 2.67174 2.67555 2.67639 2.68537 2.68581 2.69202 2.69705 2.69843 2.70382 2.70569 2.71467 2.71690 2.71768 2.71972 2.72021 2.72456 2.72895 2.73175 2.73930 2.74102 2.74489 2.74832 2.75382 2.75950 2.76155 2.76686 2.77051 2.77663 2.77837 2.78184 2.78926 2.79240 2.79351 2.80604 2.80641 2.80764 2.81146 2.82043 2.82364 2.82391 2.82667 2.83146 2.84012 2.84066 2.84672 2.84901 2.85118 2.85440 2.86294 2.86653 2.86909 2.87497 2.87719 2.88072 2.88215 2.88722 2.89363 2.89534 2.89924 2.90218 2.90492 2.90701 2.91486 2.93267 2.93570 2.94169 2.94507 2.94997 2.95444 2.98331 2.98893 2.99434 3.00127 3.00402 3.00821 3.01532 3.02238 3.02761 3.03242 3.04019 3.04931 3.05470 3.05547 3.06075 3.06866 3.06994 3.08036 3.10325 3.11039 3.11517 3.11586 3.14305 3.14684 3.15423 3.16457 3.16828 3.16904 3.18764 3.19070 3.20362 3.20677 3.20856 3.21398 3.22599 3.23051 3.23347 3.24038 3.24250 3.24590 3.25066 3.26068 3.26452 3.26857 3.29176 3.30308 3.31090 3.31880 3.32113 3.32969 3.33180 3.33336 3.34383 3.35984 3.36206 3.39052 3.39326 3.40048 3.40113 3.40511 3.40810 3.41164 3.43039 3.44467 3.44806 3.45141 3.45354 3.46243 3.46263 3.46854 3.47241 3.47520 3.48287 3.48459 3.49543 3.50250 3.50669 3.50898 3.51433 3.51750 3.52235 3.52675 3.53024 3.53576 3.53662 3.56217 3.57611 3.59742 3.77312 3.81895 3.90454 4.02310 4.03078 4.03231 4.07309 4.08365 4.09765 4.10666 4.12964 4.14261 4.14372 4.15230 4.16888 4.17536 4.17731 4.19942 4.20162 4.21261 4.23007 4.24351 4.25170 4.26376 4.27385 4.28101 4.28735 4.30322 4.31543 4.34505 4.35253 4.35523 4.39482 4.41652 4.42406 4.44243 4.45569 4.46443 4.46901 4.48213 4.48319 4.48601 4.50377 4.51855 4.53029 4.54387 4.55135 4.56583 4.57795 4.62780 4.66349 4.69430 4.70576 4.71242 4.73812 4.74421 4.75095 4.76710 4.78608 4.79080 4.80141 4.82494 4.84521 4.85399 4.87265 4.87734</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">226 227 228 229 230 231 232 233 234 235</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="cc:occupation" size="10">O|O|O|O|O|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="10">-0.23570 -0.23142 -0.22866 -0.22486 -0.19084 -0.05495 -0.02564 -0.01892 -0.00254 -0.00090</array>
                        <matrix cols="10" dataType="xsd:double" dictRef="g:orbitalcoeff" rows="3">0.00011 0.00150 0.00129 -0.00086 0.00085 -0.00009 0.00004 0.00164 -0.00044 0.00038 -0.00037 -0.00369 -0.00451 0.00138 -0.00146 0.00020 -0.00010 -0.00352 0.00046 -0.00143 0.28115 -0.11506 -0.03788 0.03957 0.03597 0.00066 -0.00032 -0.00451 0.00130 0.00736</matrix>
                        <list dictRef="x:label">
                           <scalar dataType="xsd:string" dictRef="x:label">1   O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="9">1 2 3 4 5 6 7 8 9</array>
                     <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="9">1   O  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ</array>
                     <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="9">1.99240 0.89640 0.95954 1.00951 0.90474 1.08521 0.60682 0.58286 0.51059</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="117">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="117">O O O O O O O O O N N N N N H N N C C C C C C C C C C C C C C C C C C C O C C C C C C C C C C C C C N C H H H C H H H C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="117">-0.536358 -0.558367 -0.518525 -0.440425 -0.487717 -0.526309 -0.473823 -0.488690 -0.582293 -0.461374 -0.465063 -0.487968 -0.530214 -0.536344 0.289976 -0.596563 -0.449243 -0.009848 -0.209035 -0.226322 -0.016228 0.644036 -0.046390 0.645797 0.008436 -0.047634 0.613530 -0.255384 -0.085879 -0.210376 -0.246182 -0.174104 -0.251127 0.428625 0.120971 0.625428 -0.522799 -0.331100 0.628244 -0.022115 0.159744 -0.073578 -0.138807 -0.127798 0.648493 -0.367498 0.152621 -0.131586 -0.132171 0.344720 -0.507220 -0.167467 0.112164 0.121869 0.109311 -0.168656 0.124987 0.112613 0.109005 0.597070 -0.097556 -0.120590 0.170588 -0.084983 -0.083762 -0.080672 0.312579 -0.087951 0.094480 -0.097522 0.120145 0.113172 0.109129 0.149990 0.102316 0.103561 0.141227 0.161422 0.128816 0.153810 0.116717 0.105485 0.124066 0.155749 0.117013 0.109085 0.119894 0.167333 0.160367 0.141246 0.099038 0.130551 0.130711 0.261750 0.134007 0.105305 0.091847 0.197027 0.127579 0.161328 0.073594 0.074305 0.280896 0.118279 0.092663 0.181187 0.075105 0.078289 0.099136 0.075653 0.089761 0.082309 0.085387 0.093951 0.110472 0.104458 0.331202</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.kinetic">
                     <module>
                        <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                        <array dataType="xsd:integer" dictRef="x:serial" size="10">226 227 228 229 230 231 232 233 234 235</array>
                        <array dataType="xsd:string" dictRef="x:label" size="10">O O O O O V V V V V</array>
                        <array dataType="xsd:double" dictRef="g:orbitalener" size="10">-0.235699 -0.231425 -0.228658 -0.224863 -0.190842 -0.054946 -0.025638 -0.018919 -0.002537 -0.000901</array>
                        <array dataType="xsd:double" dictRef="g:kineticener" size="10">2.044167 1.959017 2.049879 2.271271 1.493940 1.633419 1.661756 1.809008 1.636340 1.383516</array>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.910398386453D+03</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.8293 -12.7034 8.9467</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">15.6450</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-309.6645 -347.2421 -349.7634</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.6227 34.4557 10.7280</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">25.8922 -11.6855 -14.2067 -7.6227 34.4557 10.7280</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-151.1570 -302.4157 57.5654 152.8610 -512.0168 500.7431 60.3669 -66.6645 34.9882 -70.6541</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-41466.5186 -22944.8809 -5082.9646 -417.8647 1137.0955 1021.7282 309.1178 126.7280 -58.3639 -11603.9370 -7915.7975 -4416.8112 -929.1458 -13.4819 -247.6183</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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         </module>
      </module>
   </module>
</module>
