Title: Three_MIA
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/591
Program: Mopac 2016 - 16.093L 64BITS
Author: Azmani, Khalid
Formula: C522H522N66O180
Calculation type: Geometry optimization
Method: PM6

JOB |

Atomic coordinates [Å]

Atom x y z

MOLECULAR INFO

Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C2 1.478574
C1 C7 1.452393
C1 C6 1.380524
C2 C9 1.452483
C2 C3 1.380342
C3 C4 1.495919
C3 C11 1.452255
C4 C5 1.613814
C4 C61 1.502922
C4 C12 1.495907
C5 C61 1.502893
C5 C15 1.495999
C5 C6 1.495963
C6 C17 1.452149
C7 C8 1.495994
C7 C19 1.380389
C8 C20 1.613890
C8 C62 1.502845
C8 C9 1.495772
C9 C10 1.380408
C10 C57 1.478645
C10 C59 1.452327
C11 C29 1.478342
C11 C59 1.380514
C12 C29 1.452219
C12 C13 1.381131
C13 C14 1.478588
C13 C39 1.450704
C14 C28 1.451793
C14 C15 1.381018
C15 C16 1.452232
C16 C17 1.478465
C16 C26 1.380343
C17 C18 1.380541
C18 C24 1.495963
C18 C19 1.452246
C19 C22 1.478674
C20 C62 1.502888
C20 C56 1.495984
C20 C21 1.495737
C21 C54 1.452412
C21 C22 1.380487
C22 C23 1.452226
C23 C24 1.496075
C23 C52 1.380542
C24 C25 1.613742
C24 C65 1.502791
C25 C65 1.502907
C25 C26 1.496197
C25 C50 1.495850
C26 C27 1.452217
C27 C49 1.479093
C27 C28 1.380395
C28 C38 1.499754
C29 C58 1.380513
C30 C37 1.499758
C30 C60 1.451645
C30 C31 1.380282
C31 C40 1.478938
C31 C32 1.452265
C32 C41 1.495885
C32 C33 1.380295
C33 C44 1.478545
C33 C34 1.452353
C34 C46 1.495806
C34 C60 1.380953
C35 C60 1.478883
C35 C36 1.450711
C35 C48 1.381124
C36 C37 1.499224
C36 C49 1.380252
C37 C38 1.589738
C37 C63 1.521524
C38 C63 1.521399
C38 C39 1.499740
C39 C40 1.380279
C40 C58 1.451345
C41 C42 1.613920
C41 C66 1.502790
C41 C58 1.495957
C42 C66 1.502914
C42 C59 1.495971
C42 C43 1.495960
C43 C57 1.452263
C43 C44 1.380544
C44 C45 1.452101
C45 C46 1.495967
C45 C55 1.380536
C46 C47 1.614029
C46 C64 1.502923
C47 C64 1.502912
C47 C53 1.495960
C47 C48 1.495744
C48 C51 1.452180
C49 C50 1.451387
C50 C51 1.380531
C51 C52 1.478438
C52 C53 1.452185
C53 C54 1.380381
C54 C55 1.478565
C55 C56 1.452398
C56 C57 1.380412
C61 H70 1.094435
C61 H69 1.094155
C62 H73 1.094023
C62 H74 1.093998
C63 C148 1.516815
C63 C77 1.516533
C64 H68 1.094449
C64 H67 1.094126
C65 H76 1.094479
C65 H75 1.094292
C66 H71 1.094431
C66 H72 1.094275
C77 O79 1.370130
C77 O78 1.202616
O79 C80 1.468065
C80 C83 1.525214
C80 H81 1.108404
C80 H82 1.101615
C83 C86 1.533062
C83 H84 1.116429
C83 H85 1.108649
C86 C88 1.483254
C86 H89 1.119683
C86 H87 1.109023
C88 N91 1.410334
C88 C90 1.403176
C90 N93 1.401021
C90 H92 1.073328
N91 N94 1.302186
N93 C95 1.474354
N93 N94 1.367206
C95 C97 1.539783
C95 H134 1.117123
C95 H96 1.116701
C97 O100 1.439399
C97 H99 1.108393
C97 H98 1.106997
O100 C101 1.442651
C101 C104 1.527431
C101 H102 1.106450
C101 H103 1.104732
C104 O107 1.453509
C104 H106 1.106065
C104 H105 1.104242
O107 C108 1.438949
C108 C111 1.531160
C108 H109 1.107088
C108 H110 1.104201
C111 O114 1.448689
C111 H112 1.106112
C111 H113 1.104153
O114 C115 1.437688
C115 C118 1.532246
C115 H116 1.106641
C115 H117 1.104347
C118 O121 1.438586
C118 H119 1.108877
C118 H120 1.101512
O121 C122 1.452094
C122 C125 1.529222
C122 H123 1.104343
C122 H124 1.101925
C125 C128 1.529257
C125 H127 1.111280
C125 H126 1.107904
C128 C131 1.524983
C128 H129 1.112043
C128 H130 1.108899
C131 O135 1.465999
C131 H132 1.105681
C131 H133 1.104696
O135 C136 1.370715
C136 C219 1.515682
C136 O146 1.201870
C137 C219 1.517102
C137 O138 1.368980
C137 O147 1.201611
O138 C139 1.470578
C139 C142 1.512072
C139 H140 1.105671
C139 H141 1.104912
C142 H143 1.102116
C142 H145 1.097330
C142 H144 1.096764
C148 O150 1.369921
C148 O149 1.202688
O150 C151 1.467584
C151 C154 1.525173
C151 H152 1.108450
C151 H153 1.101662
C154 C157 1.532620
C154 H155 1.116756
C154 H156 1.108546
C157 C159 1.482427
C157 H160 1.121426
C157 H158 1.108921
C159 N162 1.411560
C159 C161 1.402708
C161 N164 1.403054
C161 H163 1.070943
N162 N165 1.300621
N164 C166 1.470613
N164 N165 1.368043
C166 C168 1.544134
C166 H167 1.116688
C166 H169 1.114078
C168 O172 1.431585
C168 H170 1.107233
C168 H171 1.103720
O172 C173 1.453374
C173 C176 1.531130
C173 H175 1.105942
C173 H174 1.100993
C176 O179 1.434698
C176 H178 1.107380
C176 H177 1.105942
O179 C180 1.451315
C180 C183 1.532962
C180 H182 1.104480
C180 H181 1.102142
C183 O186 1.435770
C183 H184 1.110592
C183 H185 1.100387
O186 C187 1.451090
C187 C190 1.531037
C187 H188 1.104393
C187 H189 1.101560
C190 O193 1.435280
C190 H192 1.106432
C190 H191 1.106186
O193 C194 1.454483
C194 C197 1.529048
C194 H196 1.104618
C194 H195 1.103324
C197 C200 1.529554
C197 H199 1.110703
C197 H198 1.108400
C200 C203 1.523972
C200 H202 1.110560
C200 H201 1.109547
C203 O206 1.474508
C203 H205 1.103932
C203 H204 1.102834
O206 C207 1.366170
C207 C755 1.515391
C207 O208 1.203084
C209 C755 1.519344
C209 O210 1.364790
C209 O211 1.202274
O210 C212 1.473246
C212 C215 1.509700
C212 H213 1.114394
C212 H214 1.103793
C215 H218 1.103367
C215 H216 1.097954
C215 H217 1.097525
C219 C221 1.520076
C219 C220 1.519674
C220 C221 1.591323
C220 C223 1.500052
C220 C222 1.500039
C221 C224 1.499906
C221 C225 1.499639
C222 C226 1.450755
C222 C227 1.380832
C223 C228 1.449953
C223 C229 1.381234
C224 C230 1.450461
C224 C231 1.381210
C225 C232 1.450369
C225 C233 1.381400
C226 C228 1.479681
C226 C234 1.380972
C227 C233 1.478971
C227 C235 1.451223
C228 C236 1.381071
C229 C231 1.479522
C229 C237 1.449229
C230 C232 1.479253
C230 C238 1.381194
C231 C239 1.451146
C232 C240 1.381083
C233 C241 1.449700
C234 C242 1.499144
C234 C243 1.450414
C235 C244 1.500087
C235 C243 1.381547
C236 C245 1.499273
C236 C246 1.450290
C237 C247 1.499762
C237 C246 1.381189
C238 C249 1.500860
C238 C248 1.450387
C239 C247 1.500256
C239 C248 1.381349
C240 C250 1.499604
C240 C251 1.450278
C241 C244 1.499597
C241 C251 1.380738
C242 C245 1.593144
C242 C253 1.519111
C242 C252 1.499174
C243 C254 1.479863
C244 C255 1.592044
C244 C256 1.519641
C245 C253 1.517987
C245 C257 1.499817
C246 C258 1.479193
C247 C259 1.590663
C247 C260 1.518725
C248 C261 1.479649
C249 C250 1.591201
C249 C263 1.518861
C249 C262 1.499688
C250 C263 1.518830
C250 C264 1.500091
C251 C265 1.479142
C252 C254 1.450436
C252 C266 1.381368
C253 C267 1.520911
C253 C268 1.515410
C254 C269 1.380816
C255 C256 1.519802
C255 C270 1.500613
C255 C269 1.498910
C256 C272 1.520409
C256 C271 1.519130
C257 C258 1.449910
C257 C273 1.381103
C258 C274 1.381006
C259 C260 1.518146
C259 C274 1.500806
C259 C275 1.498929
C260 C277 1.519468
C260 C276 1.516399
C261 C262 1.450216
C261 C275 1.381023
C262 C278 1.381414
C263 C279 1.520869
C263 C280 1.517870
C264 C265 1.450167
C264 C281 1.380949
C265 C270 1.381058
C266 C273 1.479560
C266 C282 1.450935
C267 O284 1.362426
C267 O283 1.203587
C268 O286 1.367047
C268 O285 1.203205
C269 C287 1.451261
C270 C288 1.449815
C271 O290 1.358808
C271 O289 1.205640
C272 O292 1.361757
C272 O291 1.205635
C273 C293 1.449492
C274 C294 1.449804
C275 C295 1.450131
C276 O297 1.364096
C276 O296 1.204362
C277 O299 1.367764
C277 O298 1.201879
C278 C281 1.479308
C278 C300 1.450718
C279 O302 1.363226
C279 O301 1.202611
C280 O304 1.361985
C280 O303 1.205470
C281 C305 1.449295
C282 C306 1.499897
C282 C287 1.381493
O284 C307 1.476556
O286 C308 1.467573
C287 C288 1.479338
C288 C305 1.380976
O290 C309 1.473600
O292 C310 1.471102
C293 C306 1.499790
C293 C294 1.380842
C294 C295 1.479254
C295 C300 1.380851
O297 C311 1.467800
O299 C312 1.468205
C300 C313 1.499544
O302 C314 1.469788
O304 C315 1.468101
C305 C313 1.499079
C306 C313 1.591435
C306 C316 1.519425
C307 C319 1.520837
C307 H318 1.106683
C307 H317 1.104309
C308 C322 1.523441
C308 H320 1.105842
C308 H321 1.104341
C309 C325 1.520099
C309 H324 1.111290
C309 H323 1.101294
C310 C328 1.522571
C310 H326 1.106509
C310 H327 1.102945
C311 C331 1.524122
C311 H329 1.106365
C311 H330 1.103341
C312 C334 1.523622
C312 H333 1.110427
C312 H332 1.103206
C313 C316 1.519519
C314 C337 1.524898
C314 H336 1.104549
C314 H335 1.104035
C315 C340 1.523104
C315 H339 1.107522
C315 H338 1.103275
C316 C342 1.518052
C316 C341 1.515355
C319 C345 1.536128
C319 H343 1.111376
C319 H344 1.110986
C322 C348 1.535542
C322 H346 1.113547
C322 H347 1.108041
C325 C351 1.533894
C325 H349 1.113260
C325 H350 1.111929
C328 C354 1.534776
C328 H352 1.117471
C328 H353 1.107264
C331 C357 1.532511
C331 H356 1.112840
C331 H355 1.108422
C334 C360 1.534638
C334 H358 1.111723
C334 H359 1.111038
C337 C363 1.532416
C337 H362 1.112797
C337 H361 1.111711
C340 C366 1.534624
C340 H364 1.112306
C340 H365 1.108910
C341 O368 1.370023
C341 O367 1.201771
C342 O370 1.366982
C342 O369 1.202005
C345 C373 1.482173
C345 H372 1.115853
C345 H371 1.112802
C348 C376 1.481677
C348 H375 1.118603
C348 H374 1.110976
C351 C379 1.482217
C351 H378 1.115080
C351 H377 1.113089
C354 C382 1.482390
C354 H381 1.120716
C354 H380 1.109855
C357 C385 1.481503
C357 H383 1.122304
C357 H384 1.112261
C360 C388 1.482860
C360 H387 1.116763
C360 H386 1.111345
C363 C391 1.484155
C363 H390 1.115605
C363 H389 1.111221
C366 C394 1.482812
C366 H393 1.115224
C366 H392 1.111436
O368 C395 1.467802
O370 C396 1.472723
C373 N397 1.411866
C373 C398 1.401174
C376 N399 1.411939
C376 C400 1.400930
C379 N401 1.411238
C379 C402 1.401985
C382 N403 1.412177
C382 C404 1.401686
C385 N405 1.411376
C385 C406 1.401758
C388 N407 1.407911
C388 C408 1.405119
C391 C410 1.406704
C391 N409 1.405501
C394 N411 1.411901
C394 C412 1.400930
C395 C415 1.524957
C395 H413 1.106048
C395 H414 1.105793
C396 C418 1.521347
C396 H417 1.103978
C396 H416 1.103929
N397 N419 1.298327
C398 N420 1.402599
C398 H421 1.073484
N399 N422 1.300423
C400 N423 1.402160
C400 H424 1.078602
N401 N425 1.298594
C402 N426 1.402762
C402 H427 1.073497
N403 N428 1.300450
C404 N429 1.403251
C404 H430 1.078627
N405 N431 1.302437
C406 N432 1.400250
C406 H433 1.079076
N407 N434 1.305230
C408 N435 1.400562
C408 H436 1.073412
N409 N437 1.304897
C410 N438 1.397146
C410 H439 1.078482
N411 N440 1.297227
C412 N441 1.401509
C412 H442 1.077831
C415 C445 1.534423
C415 H444 1.121256
C415 H443 1.107542
C418 C448 1.534451
C418 H446 1.113664
C418 H447 1.110996
N419 N420 1.371014
N420 C449 1.469933
N422 N423 1.369423
N423 C450 1.473360
N425 N426 1.370775
N426 C451 1.469401
N428 N429 1.367408
N429 C452 1.472619
N431 N432 1.367360
N432 C453 1.471310
N434 N435 1.365382
N435 C454 1.470883
N437 N438 1.365860
N438 C455 1.473865
N440 N441 1.372092
N441 C456 1.472192
C445 C459 1.482397
C445 H457 1.116829
C445 H458 1.112599
C448 C462 1.482556
C448 H460 1.121185
C448 H461 1.112991
C449 C464 1.539265
C449 H463 1.118438
C449 H465 1.117207
C450 C467 1.538450
C450 H468 1.119816
C450 H466 1.116786
C451 C470 1.539299
C451 H471 1.118788
C451 H469 1.116705
C452 C473 1.537497
C452 H474 1.121279
C452 H472 1.118161
C453 C476 1.536219
C453 H475 1.123508
C453 H477 1.116062
C454 C479 1.541244
C454 H480 1.118927
C454 H478 1.118387
C455 C482 1.532183
C455 H483 1.128202
C455 H481 1.120151
C456 C485 1.537401
C456 H484 1.118784
C456 H486 1.118347
C459 N487 1.407911
C459 C488 1.405079
C462 N489 1.405837
C462 C490 1.405462
C464 O493 1.439479
C464 H492 1.110224
C464 H491 1.102807
C467 O496 1.440145
C467 H494 1.108728
C467 H495 1.105600
C470 O499 1.439490
C470 H498 1.110105
C470 H497 1.103160
C473 O502 1.440904
C473 H500 1.109370
C473 H501 1.104365
C476 O505 1.440460
C476 H504 1.108812
C476 H503 1.104190
C479 O508 1.435374
C479 H506 1.109956
C479 H507 1.103393
C482 O511 1.443374
C482 H510 1.109960
C482 H509 1.103442
C485 O514 1.440676
C485 H512 1.109282
C485 H513 1.104440
N487 N515 1.304185
C488 N516 1.400279
C488 H517 1.071619
N489 N518 1.308804
C490 N519 1.398210
C490 H520 1.075967
O493 C521 1.429322
O496 C522 1.431495
O499 C523 1.427008
O502 C524 1.430769
O505 C525 1.430750
O508 C526 1.434544
O511 C527 1.426838
O514 C528 1.430227
N515 N516 1.364852
N516 C529 1.470905
N518 N519 1.363707
N519 C530 1.471577
C521 C531 1.547921
C521 O532 1.426777
C521 H533 1.112290
C522 C536 1.544573
C522 O535 1.426706
C522 H534 1.116562
C523 C537 1.555159
C523 O538 1.427096
C523 H539 1.110987
C524 C542 1.548735
C524 O541 1.422762
C524 H540 1.112264
C525 C543 1.549333
C525 O544 1.422627
C525 H545 1.111666
C526 C548 1.547879
C526 O547 1.422018
C526 H546 1.111862
C527 C549 1.549366
C527 O550 1.426350
C527 H551 1.112381
C528 C554 1.548504
C528 O553 1.423888
C528 H552 1.112361
C529 C556 1.538707
C529 H557 1.124553
C529 H555 1.116710
C530 C559 1.541143
C530 H560 1.119049
C530 H558 1.118889
C531 C561 1.543678
C531 O563 1.430374
C531 H562 1.118686
O532 C564 1.444819
O535 C565 1.448179
C536 C566 1.541725
C536 O568 1.438934
C536 H567 1.124246
C537 C569 1.542227
C537 O571 1.416685
C537 H570 1.119815
O538 C572 1.445103
O541 C573 1.447784
C542 C574 1.546120
C542 O576 1.427674
C542 H575 1.118350
C543 C577 1.543524
C543 O579 1.429923
C543 H578 1.118621
O544 C580 1.446679
O547 C581 1.450305
C548 C582 1.544428
C548 O584 1.428664
C548 H583 1.118737
C549 C585 1.547321
C549 O587 1.428588
C549 H586 1.118518
O550 C588 1.446674
O553 C589 1.448065
C554 C590 1.543798
C554 O592 1.429366
C554 H591 1.118437
C556 O595 1.436815
C556 H594 1.110066
C556 H593 1.101929
C559 O598 1.438589
C559 H596 1.109708
C559 H597 1.105573
C561 C599 1.541590
C561 O601 1.436633
C561 H600 1.114431
O563 H602 0.996381
C564 C599 1.544001
C564 C604 1.537971
C564 H603 1.112514
C565 C605 1.542634
C565 C607 1.534487
C565 H606 1.113937
C566 C605 1.544769
C566 O609 1.436718
C566 H608 1.112760
O568 H610 0.997790
C569 C611 1.544024
C569 O613 1.433175
C569 H612 1.117476
O571 H614 1.006381
C572 C611 1.543703
C572 C616 1.537633
C572 H615 1.113677
C573 C617 1.542327
C573 C619 1.534626
C573 H618 1.114326
C574 C617 1.543908
C574 O621 1.435506
C574 H620 1.113116
O576 H622 0.997879
C577 C623 1.541448
C577 O625 1.437238
C577 H624 1.114986
O579 H626 0.997789
C580 C623 1.542729
C580 C628 1.537456
C580 H627 1.114515
C581 C629 1.542023
C581 C631 1.535548
C581 H630 1.113674
C582 C629 1.543416
C582 O633 1.435272
C582 H632 1.113075
O584 H634 0.998588
C585 C635 1.541018
C585 O637 1.432659
C585 H636 1.114410
O587 H638 0.999703
C588 C635 1.543628
C588 C640 1.537307
C588 H639 1.115347
C589 C641 1.543451
C589 C643 1.533127
C589 H642 1.113351
C590 C641 1.545012
C590 O645 1.436257
C590 H644 1.113564
O592 H646 0.998745
O595 C647 1.435207
O598 C648 1.432081
C599 O650 1.430707
C599 H649 1.113490
O601 H651 0.988343
C604 O654 1.435186
C604 H652 1.108228
C604 H653 1.103180
C605 O656 1.424876
C605 H655 1.118375
C607 O659 1.429504
C607 H657 1.110263
C607 H658 1.104852
O609 H660 0.987881
C611 O662 1.431188
C611 H661 1.112088
O613 H663 0.991974
C616 O666 1.434207
C616 H664 1.107922
C616 H665 1.103277
C617 O668 1.423480
C617 H667 1.119070
C619 O671 1.429002
C619 H669 1.110956
C619 H670 1.104775
O621 H672 0.988235
C623 O674 1.430830
C623 H673 1.113622
O625 H675 0.988839
C628 O678 1.435582
C628 H677 1.106198
C628 H676 1.105850
C629 O680 1.422730
C629 H679 1.119470
C631 O683 1.428151
C631 H681 1.111977
C631 H682 1.104878
O633 H684 0.989507
C635 O686 1.425604
C635 H685 1.114434
O637 H687 1.029517
C640 O690 1.430831
C640 H689 1.110711
C640 H688 1.107991
C641 O692 1.416373
C641 H691 1.118183
C643 O695 1.433082
C643 H693 1.111748
C643 H694 1.105541
O645 H696 0.989708
C647 C697 1.547410
C647 O698 1.420598
C647 H699 1.111512
C648 C702 1.548086
C648 O701 1.423990
C648 H700 1.111857
O650 H703 1.001291
O654 H704 0.982498
O656 H705 0.982172
O659 H706 0.982453
O662 H707 1.001584
O666 H708 0.983480
O668 H709 0.982102
O671 H710 0.983937
O674 H711 1.005041
O678 H712 0.989632
O680 H713 0.983296
O683 H714 0.979045
O686 H715 1.019109
O690 H716 0.998904
O692 H717 1.007016
O695 H718 0.982916
C697 C719 1.543705
C697 O721 1.429635
C697 H720 1.119150
O698 C722 1.447731
O701 C723 1.448975
C702 C724 1.545311
C702 O726 1.429062
C702 H725 1.118675
C719 C727 1.541735
C719 O729 1.436994
C719 H728 1.114944
O721 H730 0.997903
C722 C727 1.541864
C722 C732 1.539174
C722 H731 1.115078
C723 C733 1.541789
C723 C735 1.534974
C723 H734 1.114106
C724 C733 1.543388
C724 O737 1.435898
C724 H736 1.112970
O726 H738 0.998066
C727 O740 1.430536
C727 H739 1.113578
O729 H741 0.988682
C732 O744 1.433229
C732 H742 1.105536
C732 H743 1.104738
C733 O746 1.424208
C733 H745 1.119167
C735 O749 1.429558
C735 H747 1.111556
C735 H748 1.105590
O737 H750 0.989057
O740 H751 1.004539
O744 H752 0.992385
O746 H753 0.982514
O749 H754 0.979079
C755 C757 1.519061
C755 C756 1.518610
C756 C757 1.592475
C756 C759 1.499423
C756 C758 1.498836
C757 C761 1.500050
C757 C760 1.499995
C758 C762 1.451584
C758 C763 1.381067
C759 C764 1.449469
C759 C765 1.381297
C760 C766 1.450210
C760 C767 1.381100
C761 C768 1.451476
C761 C769 1.380555
C762 C764 1.479779
C762 C770 1.380488
C763 C769 1.480090
C763 C771 1.450366
C764 C772 1.381171
C765 C767 1.479453
C765 C773 1.450032
C766 C768 1.479539
C766 C774 1.381015
C767 C775 1.449853
C768 C776 1.381726
C769 C777 1.450129
C770 C778 1.499716
C770 C779 1.451450
C771 C780 1.501543
C771 C779 1.381406
C772 C781 1.499836
C772 C782 1.450412
C773 C783 1.499718
C773 C782 1.381383
C774 C785 1.498872
C774 C784 1.450130
C775 C783 1.500058
C775 C784 1.380979
C776 C786 1.500026
C776 C787 1.450665
C777 C780 1.498094
C777 C787 1.380720
C778 C781 1.590666
C778 C789 1.519851
C778 C788 1.500100
C779 C790 1.479043
C780 C791 1.590099
C780 C792 1.520301
C781 C789 1.520092
C781 C793 1.499942
C782 C794 1.480128
C783 C795 1.590719
C783 C796 1.519671
C784 C797 1.478970
C785 C786 1.590043
C785 C799 1.520843
C785 C798 1.501122
C786 C799 1.521644
C786 C800 1.499322
C787 C801 1.480060
C788 C790 1.448942
C788 C802 1.381365
C789 C803 1.519089
C789 C804 1.516350
C790 C805 1.381071
C791 C792 1.521063
C791 C806 1.500869
C791 C805 1.499163
C792 C807 1.515211
C792 C808 1.514921
C793 C794 1.450251
C793 C809 1.380799
C794 C810 1.381293
C795 C796 1.520230
C795 C811 1.499997
C795 C810 1.499759
C796 C813 1.518170
C796 C812 1.515945
C797 C798 1.450263
C797 C811 1.381830
C798 C814 1.381414
C799 C816 1.517961
C799 C815 1.517021
C800 C801 1.449902
C800 C817 1.380481
C801 C806 1.381348
C802 C809 1.478885
C802 C818 1.448792
C803 O820 1.361004
C803 O819 1.204320
C804 O822 1.367925
C804 O821 1.202408
C805 C823 1.449060
C806 C824 1.451659
C807 O826 1.369395
C807 O825 1.203223
C808 O828 1.370192
C808 O827 1.201507
C809 C829 1.450519
C810 C830 1.450084
C811 C831 1.450059
C812 O833 1.371839
C812 O832 1.201743
C813 O835 1.364079
C813 O834 1.204052
C814 C817 1.479995
C814 C836 1.449458
C815 O838 1.360126
C815 O837 1.205971
C816 O840 1.369083
C816 O839 1.202998
C817 C841 1.450384
C818 C842 1.499683
C818 C823 1.381461
O820 C843 1.465957
O822 C844 1.465309
C823 C824 1.478916
C824 C841 1.381769
O826 C845 1.467608
O828 C846 1.469725
C829 C842 1.499530
C829 C830 1.380993
C830 C831 1.479798
C831 C836 1.381295
O833 C847 1.466721
O835 C848 1.473762
C836 C849 1.499615
O838 C850 1.476082
O840 C851 1.465438
C841 C849 1.501030
C842 C849 1.590743
C842 C852 1.519196
C843 C855 1.522224
C843 H853 1.107983
C843 H854 1.103545
C844 C858 1.523843
C844 H857 1.107026
C844 H856 1.104075
C845 C861 1.521979
C845 H860 1.106933
C845 H859 1.105395
C846 C864 1.524166
C846 H863 1.105500
C846 H862 1.104633
C847 C867 1.523155
C847 H865 1.105107
C847 H866 1.103036
C848 C870 1.519510
C848 H868 1.106696
C848 H869 1.102426
C849 C852 1.518396
C850 C873 1.520123
C850 H872 1.110231
C850 H871 1.103261
C851 C876 1.523792
C851 H874 1.106009
C851 H875 1.105622
C852 C878 1.519375
C852 C877 1.516180
C855 C881 1.535415
C855 H879 1.112169
C855 H880 1.110343
C858 C884 1.534205
C858 H883 1.110530
C858 H882 1.109803
C861 C887 1.534122
C861 H885 1.111667
C861 H886 1.109189
C864 C890 1.533878
C864 H888 1.123313
C864 H889 1.107145
C867 C893 1.531769
C867 H892 1.126113
C867 H891 1.109956
C870 C896 1.533648
C870 H894 1.123239
C870 H895 1.111742
C873 C899 1.535420
C873 H897 1.112612
C873 H898 1.110840
C876 C902 1.534896
C876 H900 1.112810
C876 H901 1.107542
C877 O904 1.370031
C877 O903 1.202113
C878 O906 1.365096
C878 O905 1.202730
C881 C909 1.482480
C881 H907 1.114438
C881 H908 1.111998
C884 C912 1.482025
C884 H911 1.115645
C884 H910 1.112818
C887 C915 1.480781
C887 H913 1.125069
C887 H914 1.117458
C890 C918 1.483198
C890 H917 1.115254
C890 H916 1.113517
C893 C921 1.484507
C893 H919 1.115219
C893 H920 1.110126
C896 C924 1.482632
C896 H922 1.116443
C896 H923 1.114236
C899 C927 1.482720
C899 H925 1.114273
C899 H926 1.111139
C902 C930 1.481834
C902 H929 1.119895
C902 H928 1.111682
O904 C931 1.468170
O906 C932 1.463494
C909 N933 1.409336
C909 C934 1.402935
C912 N935 1.412344
C912 C936 1.401239
C915 N937 1.406690
C915 C938 1.404861
C918 N939 1.407783
C918 C940 1.404962
C921 N941 1.412538
C921 C942 1.401414
C924 N943 1.412549
C924 C944 1.401330
C927 N945 1.410770
C927 C946 1.401794
C930 N947 1.411314
C930 C948 1.401641
C931 C951 1.521708
C931 H950 1.105881
C931 H949 1.104782
C932 C954 1.524957
C932 H953 1.112491
C932 H952 1.101892
N933 N955 1.299255
C934 N956 1.401459
C934 H957 1.072504
N935 N958 1.297131
C936 N959 1.403482
C936 H960 1.072007
N937 N961 1.308477
C938 N962 1.398570
C938 H963 1.073222
N939 N964 1.306260
C940 N965 1.397053
C940 H966 1.079384
N941 N967 1.298633
C942 N968 1.403731
C942 H969 1.071217
N943 N970 1.297618
C944 N971 1.403915
C944 H972 1.071417
N945 N973 1.298511
C946 N974 1.400232
C946 H975 1.078921
N947 N976 1.299875
C948 N977 1.402953
C948 H978 1.078180
C951 C981 1.536048
C951 H980 1.121642
C951 H979 1.107463
C954 C984 1.533859
C954 H982 1.119221
C954 H983 1.109563
N955 N956 1.370715
N956 C985 1.469448
N958 N959 1.370785
N959 C986 1.470428
N961 N962 1.363721
N962 C987 1.467933
N964 N965 1.365559
N965 C988 1.470584
N967 N968 1.368623
N968 C989 1.470141
N970 N971 1.370638
N971 C990 1.469660
N973 N974 1.372604
N974 C991 1.469305
N976 N977 1.368050
N977 C992 1.472865
C981 C995 1.482894
C981 H993 1.117653
C981 H994 1.110582
C984 C998 1.482162
C984 H997 1.116112
C984 H996 1.112505
C985 C1000 1.540563
C985 H999 1.118893
C985 H1001 1.117313
C986 C1003 1.541097
C986 H1002 1.118193
C986 H1004 1.116304
C987 C1006 1.539948
C987 H1007 1.128364
C987 H1005 1.116655
C988 C1009 1.538176
C988 H1010 1.131116
C988 H1008 1.120584
C989 C1012 1.540003
C989 H1011 1.119227
C989 H1013 1.117754
C990 C1015 1.539540
C990 H1014 1.119719
C990 H1016 1.116785
C991 C1018 1.539566
C991 H1017 1.117777
C991 H1019 1.117692
C992 C1021 1.537217
C992 H1022 1.121318
C992 H1020 1.118537
C995 N1023 1.407962
C995 C1024 1.404139
C998 N1025 1.407646
C998 C1026 1.404731
C1000 O1029 1.438046
C1000 H1028 1.109731
C1000 H1027 1.103159
C1003 O1032 1.437346
C1003 H1030 1.111243
C1003 H1031 1.103034
C1006 O1035 1.437624
C1006 H1034 1.111865
C1006 H1033 1.101390
C1009 O1038 1.435756
C1009 H1036 1.108726
C1009 H1037 1.103615
C1012 O1041 1.438237
C1012 H1040 1.109916
C1012 H1039 1.103291
C1015 O1044 1.439612
C1015 H1042 1.110028
C1015 H1043 1.102192
C1018 O1047 1.442478
C1018 H1046 1.109880
C1018 H1045 1.103323
C1021 O1050 1.441224
C1021 H1048 1.109516
C1021 H1049 1.104190
N1023 N1051 1.303374
C1024 N1052 1.398003
C1024 H1053 1.078299
N1025 N1054 1.305437
C1026 N1055 1.398358
C1026 H1056 1.081113
O1029 C1057 1.431957
O1032 C1058 1.431580
O1035 C1059 1.434354
O1038 C1060 1.435881
O1041 C1061 1.431596
O1044 C1062 1.431840
O1047 C1063 1.425535
O1050 C1064 1.430432
N1051 N1052 1.367865
N1052 C1065 1.472162
N1054 N1055 1.366691
N1055 C1066 1.473345
C1057 C1067 1.547463
C1057 O1068 1.423336
C1057 H1069 1.112651
C1058 C1072 1.547887
C1058 O1071 1.423718
C1058 H1070 1.112013
C1059 C1073 1.548895
C1059 O1074 1.422872
C1059 H1075 1.111928
C1060 C1078 1.547763
C1060 O1077 1.417792
C1060 H1076 1.110103
C1061 C1079 1.547634
C1061 O1080 1.425561
C1061 H1081 1.112216
C1062 C1084 1.547970
C1062 O1083 1.423237
C1062 H1082 1.111293
C1063 C1085 1.548209
C1063 O1086 1.425039
C1063 H1087 1.123887
C1064 C1090 1.548642
C1064 O1089 1.422976
C1064 H1088 1.111820
C1065 C1092 1.536072
C1065 H1091 1.122049
C1065 H1093 1.117031
C1066 C1095 1.537495
C1066 H1096 1.124265
C1066 H1094 1.116737
C1067 C1097 1.543359
C1067 O1099 1.430059
C1067 H1098 1.118951
O1068 C1100 1.445850
O1071 C1101 1.448385
C1072 C1102 1.544035
C1072 O1104 1.428250
C1072 H1103 1.118838
C1073 C1105 1.544128
C1073 O1107 1.429453
C1073 H1106 1.119060
O1074 C1108 1.443958
O1077 C1109 1.453692
C1078 C1110 1.552900
C1078 O1112 1.434074
C1078 H1111 1.123589
C1079 C1113 1.543623
C1079 O1115 1.429819
C1079 H1114 1.119074
O1080 C1116 1.446343
O1083 C1117 1.449199
C1084 C1118 1.544505
C1084 O1120 1.429681
C1084 H1119 1.118475
C1085 C1121 1.543312
C1085 O1123 1.432511
C1085 H1122 1.119283
O1086 C1124 1.444233
O1089 C1125 1.448245
C1090 C1126 1.546159
C1090 O1128 1.428060
C1090 H1127 1.118408
C1092 O1131 1.440834
C1092 H1130 1.108993
C1092 H1129 1.104199
C1095 O1134 1.438579
C1095 H1132 1.109986
C1095 H1133 1.104607
C1097 C1135 1.541009
C1097 O1137 1.436628
C1097 H1136 1.114952
O1099 H1138 0.997720
C1100 C1135 1.542535
C1100 C1140 1.539646
C1100 H1139 1.112152
C1101 C1141 1.543107
C1101 C1143 1.532660
C1101 H1142 1.113942
C1102 C1141 1.543559
C1102 O1145 1.434722
C1102 H1144 1.113316
O1104 H1146 0.998319
C1105 C1147 1.538144
C1105 O1149 1.435355
C1105 H1148 1.117538
O1107 H1150 0.996418
C1108 C1147 1.541308
C1108 C1152 1.535914
C1108 H1151 1.120763
C1109 C1153 1.543377
C1109 C1155 1.528380
C1109 H1154 1.120470
C1110 C1153 1.545436
C1110 O1157 1.437752
C1110 H1156 1.117562
O1112 H1158 1.012156
C1113 C1159 1.541445
C1113 O1161 1.435749
C1113 H1160 1.114956
O1115 H1162 0.997837
C1116 C1159 1.543712
C1116 C1164 1.537815
C1116 H1163 1.112426
C1117 C1165 1.541779
C1117 C1167 1.535564
C1117 H1166 1.114198
C1118 C1165 1.543847
C1118 O1169 1.435825
C1118 H1168 1.112978
O1120 H1170 0.998098
C1121 C1171 1.541600
C1121 O1173 1.436933
C1121 H1172 1.115064
O1123 H1174 0.998713
C1124 C1171 1.543921
C1124 C1176 1.537592
C1124 H1175 1.112564
C1125 C1177 1.541822
C1125 C1179 1.534787
C1125 H1178 1.114860
C1126 C1177 1.544435
C1126 O1181 1.435132
C1126 H1180 1.113199
O1128 H1182 0.998654
O1131 C1183 1.430135
O1134 C1184 1.432582
C1135 O1186 1.431173
C1135 H1185 1.114004
O1137 H1187 0.988463
C1140 O1190 1.430205
C1140 H1188 1.108233
C1140 H1189 1.102363
C1141 O1192 1.422571
C1141 H1191 1.119408
C1143 O1195 1.437211
C1143 H1193 1.112818
C1143 H1194 1.106589
O1145 H1196 0.988939
C1147 O1198 1.442683
C1147 H1197 1.112455
O1149 H1199 0.986532
C1152 O1202 1.434864
C1152 H1200 1.107627
C1152 H1201 1.102591
C1153 O1204 1.418411
C1153 H1203 1.117707
C1155 O1207 1.441498
C1155 H1205 1.109982
C1155 H1206 1.102556
O1157 H1208 1.003737
C1159 O1210 1.430157
C1159 H1209 1.113591
O1161 H1211 0.988917
C1164 O1214 1.434120
C1164 H1212 1.108603
C1164 H1213 1.103025
C1165 O1216 1.423261
C1165 H1215 1.119014
C1167 O1219 1.428143
C1167 H1217 1.111267
C1167 H1218 1.105334
O1169 H1220 0.989330
C1171 O1222 1.430225
C1171 H1221 1.113734
O1173 H1223 0.989095
C1176 O1226 1.435367
C1176 H1224 1.108442
C1176 H1225 1.103033
C1177 O1228 1.423275
C1177 H1227 1.118555
C1179 O1231 1.428614
C1179 H1229 1.110807
C1179 H1230 1.104178
O1181 H1232 0.988224
C1183 C1233 1.548923
C1183 O1234 1.423211
C1183 H1235 1.111775
C1184 C1238 1.549653
C1184 O1237 1.421443
C1184 H1236 1.110694
O1186 H1239 1.002931
O1190 H1240 1.001847
O1192 H1241 0.983302
O1195 H1242 0.980597
O1198 H1243 1.018333
O1202 H1244 1.006408
O1204 H1245 0.992337
O1207 H1246 0.993645
O1210 H1247 1.001825
O1214 H1248 0.983303
O1216 H1249 0.983522
O1219 H1250 0.979752
O1222 H1251 1.002317
O1226 H1252 0.982910
O1228 H1253 0.982836
O1231 H1254 0.983919
C1233 C1255 1.543775
C1233 O1257 1.429394
C1233 H1256 1.118637
O1234 C1258 1.445879
O1237 C1259 1.449939
C1238 C1260 1.545698
C1238 O1262 1.427321
C1238 H1261 1.118202
C1255 C1263 1.541699
C1255 O1265 1.436674
C1255 H1264 1.114609
O1257 H1266 0.997543
C1258 C1263 1.542945
C1258 C1268 1.537899
C1258 H1267 1.113447
C1259 C1269 1.541813
C1259 C1271 1.533782
C1259 H1270 1.114923
C1260 C1269 1.545296
C1260 O1273 1.434986
C1260 H1272 1.113072
O1262 H1274 0.998496
C1263 O1276 1.431328
C1263 H1275 1.113559
O1265 H1277 0.988174
C1268 O1280 1.435026
C1268 H1279 1.105805
C1268 H1278 1.105683
C1269 O1282 1.423136
C1269 H1281 1.118773
C1271 O1285 1.431152
C1271 H1283 1.111189
C1271 H1284 1.103951
O1273 H1286 0.988294
O1276 H1287 1.002386
O1280 H1288 0.991150
O1282 H1289 0.982906
O1285 H1290 0.982295

Final results

Total Energy -4971.22964194 Eh
Electronic Energy -237407.30869962 Eh
Core-Core Repulsion 232436.07905769 Eh

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