Dateien nach "Vanilla/m-Coumaricacid" hochladen
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Vanilla/m-Coumaricacid/orca.inp
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Vanilla/m-Coumaricacid/orca.inp
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!PBE D4 DEF2-SVP OPT
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%PAL NPROCS 10 END
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* xyzfile 0 1 orca.xyz
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Vanilla/m-Coumaricacid/orca_nmr.inp
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Vanilla/m-Coumaricacid/orca_nmr.inp
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!TPSS pcSseg-3 autoaux tightscf NMR
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%PAL NPROCS 10 END
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*xyzfile 0 1 orca_opt.xyz
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Vanilla/m-Coumaricacid/orca_opt.xyz
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Vanilla/m-Coumaricacid/orca_opt.xyz
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O 4.579374 0.385663 -0.048745
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C 3.544755 -0.498489 0.016542
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C 2.239493 0.193213 -0.040537
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C 1.090098 -0.526312 0.010773
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C -0.282443 -0.025993 -0.031257
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C -0.601400 1.349489 -0.133565
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C -1.939905 1.755993 -0.168112
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C -2.983250 0.821444 -0.102963
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C -2.682165 -0.551593 -0.001128
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O -3.722041 -1.425720 0.059106
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C -1.338534 -0.964391 0.034165
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O 3.718244 -1.704662 0.110051
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H 5.389833 -0.166187 -0.003387
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H 2.256300 1.290166 -0.124288
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H 1.214014 -1.620948 0.094671
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H 0.200834 2.098839 -0.185567
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H -2.182420 2.826602 -0.247704
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H -4.037675 1.131754 -0.129482
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H -3.364965 -2.330855 0.126202
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H -1.098149 -2.038012 0.114320
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Vanilla/m-Coumaricacid/orca_sscc.inp
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Vanilla/m-Coumaricacid/orca_sscc.inp
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! PBE pcJ-3 autoaux tightscf
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*xyzfile 0 1 orca_opt.xyz
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%PAL NPROCS 10 END
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%eprnmr
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Nuclei = all H {ssall}
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end
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Vanilla/m-Coumaricacid/orca_trj.xyz
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Vanilla/m-Coumaricacid/orca_trj.xyz
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Coordinates from ORCA-job orca E -572.348277916867
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O 4.657393 0.325536 -0.194553
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C 3.494819 -0.425194 -0.085583
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C 2.158120 0.177736 -0.112287
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C 1.085688 -0.573518 -0.005647
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C -0.259378 -0.071939 -0.021609
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C -0.550790 1.267451 -0.152769
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C -1.863102 1.700671 -0.162478
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C -2.936865 0.844283 -0.044770
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C -2.646255 -0.506397 0.087585
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O -3.692525 -1.427646 0.211293
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C -1.332802 -0.932661 0.096541
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O 3.625605 -1.674165 0.040400
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H 5.479513 0.087037 0.377180
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H 2.080776 1.227281 -0.219057
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H 1.260746 -1.647742 0.101044
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H 0.208384 2.009191 -0.250142
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H -2.083117 2.763627 -0.266885
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H -3.963814 1.177842 -0.051802
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H -3.593853 -2.336711 -0.197593
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H -1.128544 -1.984681 0.200226
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Coordinates from ORCA-job orca E -572.375750646498
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O 4.638776 0.333629 -0.181186
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C 3.542593 -0.471498 -0.066633
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C 2.221800 0.169583 -0.106601
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C 1.101767 -0.571710 -0.005627
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C -0.262676 -0.060342 -0.024354
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C -0.572406 1.305523 -0.154246
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C -1.902069 1.727228 -0.163194
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C -2.970805 0.833404 -0.050196
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C -2.669320 -0.529890 0.079681
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O -3.706012 -1.423481 0.208407
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C -1.338994 -0.956075 0.093092
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O 3.677698 -1.696471 0.054665
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H 5.419688 0.045908 0.333027
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H 2.179999 1.256778 -0.216609
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H 1.254402 -1.658039 0.100964
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H 0.203515 2.069850 -0.250424
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H -2.135022 2.797440 -0.265453
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H -4.016931 1.158528 -0.058117
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H -3.542805 -2.302923 -0.178631
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H -1.123198 -2.027439 0.200530
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Coordinates from ORCA-job orca E -572.384473163320
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O 4.595800 0.361397 -0.156325
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C 3.558051 -0.501997 -0.046064
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C 2.246964 0.167969 -0.098734
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C 1.101651 -0.560857 -0.005680
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C -0.268454 -0.047886 -0.026999
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C -0.585385 1.329404 -0.152627
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C -1.921971 1.744661 -0.162765
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C -2.981382 0.826122 -0.057958
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C -2.679108 -0.544439 0.068373
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O -3.712595 -1.418016 0.196313
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C -1.338582 -0.967756 0.087047
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O 3.710901 -1.708705 0.078247
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H 5.386885 -0.011968 0.263661
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H 2.232952 1.265929 -0.207280
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H 1.236456 -1.652271 0.099299
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H 0.201473 2.094163 -0.243453
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H -2.160056 2.815945 -0.261958
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H -4.034060 1.144500 -0.069203
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H -3.475825 -2.293100 -0.150326
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H -1.113715 -2.043092 0.195524
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Coordinates from ORCA-job orca E -572.389379175025
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O 4.573675 0.385496 -0.101423
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C 3.558840 -0.510563 -0.002695
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C 2.251000 0.177596 -0.071969
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C 1.095116 -0.542714 0.002816
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C -0.277022 -0.033914 -0.027380
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C -0.597224 1.346176 -0.144115
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C -1.936242 1.755803 -0.163035
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C -2.985594 0.821976 -0.077755
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C -2.684645 -0.551659 0.041603
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O -3.720947 -1.420909 0.157836
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C -1.338908 -0.968930 0.072018
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O 3.726763 -1.711354 0.115848
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H 5.396988 -0.101118 0.099005
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H 2.256005 1.278225 -0.172380
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H 1.219045 -1.636705 0.102396
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H 0.198118 2.106002 -0.220694
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H -2.177379 2.826810 -0.256636
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H -4.041062 1.134593 -0.099290
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H -3.410464 -2.310725 -0.083298
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H -1.106064 -2.044085 0.178241
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Coordinates from ORCA-job orca E -572.390934451415
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O 4.572557 0.390237 -0.048481
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C 3.551676 -0.508453 0.011545
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C 2.244784 0.186316 -0.054043
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C 1.090445 -0.530774 0.006905
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C -0.281508 -0.026778 -0.029877
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C -0.601315 1.350950 -0.136749
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C -1.939904 1.758444 -0.164025
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C -2.983679 0.821458 -0.093658
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C -2.683865 -0.551645 0.017883
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O -3.723662 -1.423983 0.112058
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C -1.338377 -0.965560 0.053093
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O 3.726791 -1.709395 0.134492
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H 5.391638 -0.147532 -0.004215
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H 2.258077 1.284582 -0.144481
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H 1.211439 -1.625501 0.097447
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H 0.198502 2.104152 -0.199502
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H -2.181680 2.828935 -0.250703
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H -4.038805 1.131682 -0.122745
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H -3.371627 -2.327860 0.013666
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H -1.101490 -2.039273 0.150484
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Coordinates from ORCA-job orca E -572.391011857368
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O 4.576940 0.385990 -0.058832
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C 3.545519 -0.499451 0.051353
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C 2.239229 0.193713 -0.017075
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C 1.089091 -0.524527 0.028751
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C -0.282630 -0.024468 -0.021481
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C -0.601593 1.350460 -0.127305
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C -1.939554 1.756646 -0.169845
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C -2.981719 0.820572 -0.111919
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C -2.681702 -0.551275 -0.002198
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O -3.722376 -1.426638 0.066101
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C -1.337798 -0.963232 0.043651
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O 3.721228 -1.707067 0.110811
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H 5.387268 -0.169047 -0.086908
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H 2.254532 1.289780 -0.102808
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H 1.211210 -1.619079 0.115250
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H 0.199778 2.100249 -0.177304
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H -2.181402 2.826704 -0.254774
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H -4.035962 1.129725 -0.150997
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H -3.360890 -2.333112 0.079728
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H -1.099172 -2.035945 0.134895
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Coordinates from ORCA-job orca E -572.391388283523
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O 4.580990 0.385437 -0.044353
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C 3.543194 -0.497946 0.016523
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C 2.237333 0.193968 -0.036299
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C 1.089245 -0.525128 0.014248
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C -0.282816 -0.025531 -0.029279
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C -0.601503 1.348808 -0.131424
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C -1.939494 1.755508 -0.168279
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C -2.982104 0.821224 -0.105599
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C -2.681354 -0.550618 -0.001160
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O -3.721469 -1.426235 0.061735
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C -1.338191 -0.963147 0.035987
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O 3.717780 -1.704416 0.108917
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H 5.391968 -0.168418 -0.019740
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H 2.252623 1.289801 -0.119450
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H 1.212886 -1.619758 0.096878
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H 0.200272 2.097576 -0.182521
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H -2.181493 2.825865 -0.249017
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H -4.036201 1.131079 -0.137378
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H -3.362804 -2.331882 0.119779
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H -1.098862 -2.036187 0.119529
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Coordinates from ORCA-job orca E -572.391414239215
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O 4.579069 0.385860 -0.048747
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C 3.544334 -0.498859 0.015566
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C 2.239119 0.193124 -0.039341
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C 1.089960 -0.526142 0.012427
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C -0.282481 -0.025908 -0.029799
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C -0.601339 1.349278 -0.132778
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C -1.939683 1.756012 -0.168267
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C -2.982849 0.821443 -0.103411
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C -2.681965 -0.551144 0.000295
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O -3.721862 -1.425751 0.062321
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C -1.338415 -0.964024 0.036383
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O 3.718296 -1.704890 0.108746
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H 5.389814 -0.165945 -0.007250
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H 2.255154 1.289833 -0.123229
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H 1.213507 -1.620815 0.096236
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H 0.200712 2.098597 -0.185045
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H -2.181845 2.826560 -0.248890
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H -4.037205 1.131602 -0.132364
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H -3.363525 -2.331294 0.117681
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H -1.098800 -2.037535 0.118559
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Coordinates from ORCA-job orca E -572.391417473565
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O 4.579199 0.385759 -0.048967
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C 3.544621 -0.498563 0.016234
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C 2.239459 0.193230 -0.040077
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C 1.090119 -0.526243 0.011271
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C -0.282455 -0.025985 -0.030797
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C -0.601394 1.349424 -0.133341
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C -1.939878 1.756006 -0.168228
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C -2.983172 0.821424 -0.103198
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C -2.682118 -0.551512 -0.000965
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O -3.721961 -1.425726 0.059554
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C -1.338499 -0.964343 0.034680
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O 3.718295 -1.704723 0.109072
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H 5.389586 -0.166268 -0.003974
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H 2.256084 1.290162 -0.123720
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H 1.213877 -1.620906 0.095088
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H 0.200852 2.098743 -0.185314
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H -2.182270 2.826617 -0.248038
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H -4.037592 1.131696 -0.130373
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H -3.364403 -2.330814 0.124898
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H -1.098350 -2.037976 0.115288
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Coordinates from ORCA-job orca E -572.391417709607
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O 4.579374 0.385663 -0.048745
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C 3.544755 -0.498489 0.016542
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C 2.239493 0.193213 -0.040537
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C 1.090098 -0.526312 0.010773
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C -0.282443 -0.025993 -0.031257
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C -0.601400 1.349489 -0.133565
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C -1.939905 1.755993 -0.168112
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C -2.983250 0.821444 -0.102963
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C -2.682165 -0.551593 -0.001128
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O -3.722041 -1.425720 0.059106
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C -1.338534 -0.964391 0.034165
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O 3.718244 -1.704662 0.110051
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H 5.389833 -0.166187 -0.003387
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H 2.256300 1.290166 -0.124288
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H 1.214014 -1.620948 0.094671
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H 0.200834 2.098839 -0.185567
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H -2.182420 2.826602 -0.247704
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H -4.037675 1.131754 -0.129482
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H -3.364965 -2.330855 0.126202
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H -1.098149 -2.038012 0.114320
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