Dateien nach "Butadien/p_{0,3}" hochladen
This commit is contained in:
@@ -0,0 +1,28 @@
|
||||
26
|
||||
Coordinates from ORCA-job orca E -389.820774820111
|
||||
C 3.10114072245734 -0.52411888190955 -0.01133664582624
|
||||
C 1.71898874864956 -0.89615883473968 0.45025780189470
|
||||
C 0.62864650717480 0.14816570082027 0.22057939585594
|
||||
C -0.76390943495778 -0.29004920805685 0.71607718229682
|
||||
C -1.25387938157098 -1.51361258076797 -0.01711386046955
|
||||
C -1.64041514750434 -2.66457388946807 0.56005545556726
|
||||
C -1.78437661985164 0.88405133098449 0.62566461158531
|
||||
C -2.06065143139296 1.37657004227922 -0.76693731091800
|
||||
C -1.73180208158132 2.59254849904142 -1.23778933315005
|
||||
C 3.46689251795977 0.61586489407463 -0.62473269161201
|
||||
H 3.87853350690031 -1.28647370920361 0.18296971906647
|
||||
H 1.76611250160759 -1.15513302884307 1.53453504722750
|
||||
H 1.42765732843383 -1.85490971882383 -0.03817045451301
|
||||
H 0.56506692306143 0.39825862748348 -0.86116621418380
|
||||
H 0.90551568785036 1.09647181787649 0.73153571625329
|
||||
H -0.68246529206581 -0.55330962528711 1.79480017769231
|
||||
H -1.28746453872761 -1.43285676521164 -1.12027275228306
|
||||
H -1.99650822965118 -3.52032002674202 -0.03485559770331
|
||||
H -1.61458651805046 -2.79290291538969 1.65581986296797
|
||||
H -2.73605684118241 0.54077416982672 1.08796045542355
|
||||
H -1.40526142470692 1.72391907382642 1.24683973591645
|
||||
H -2.57422244811728 0.66956376828904 -1.44446333341274
|
||||
H -1.96363076702590 2.89529088067024 -2.27105429673663
|
||||
H -1.22212275934898 3.33560361696321 -0.60071254219905
|
||||
H 4.51133609463854 0.78845204392960 -0.92720115357925
|
||||
H 2.74746437700205 1.41888271837786 -0.85128797516085
|
||||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
@@ -0,0 +1,28 @@
|
||||
26
|
||||
|
||||
C 3.101141 -0.524119 -0.011337
|
||||
C 1.718989 -0.896159 0.450258
|
||||
C 0.628647 0.148166 0.220579
|
||||
C -0.763909 -0.290049 0.716077
|
||||
C -1.253879 -1.513613 -0.017114
|
||||
C -1.640415 -2.664574 0.560055
|
||||
C -1.784377 0.884051 0.625665
|
||||
C -2.060651 1.376570 -0.766937
|
||||
C -1.731802 2.592548 -1.237789
|
||||
C 3.466893 0.615865 -0.624733
|
||||
H 3.878534 -1.286474 0.182970
|
||||
H 1.766113 -1.155133 1.534535
|
||||
H 1.427657 -1.854910 -0.038170
|
||||
H 0.565067 0.398259 -0.861166
|
||||
H 0.905516 1.096472 0.731536
|
||||
H -0.682465 -0.553310 1.794800
|
||||
H -1.287465 -1.432857 -1.120273
|
||||
H -1.996508 -3.520320 -0.034856
|
||||
H -1.614587 -2.792903 1.655820
|
||||
H -2.736057 0.540774 1.087960
|
||||
H -1.405261 1.723919 1.246840
|
||||
H -2.574222 0.669564 -1.444463
|
||||
H -1.963631 2.895291 -2.271054
|
||||
H -1.222123 3.335604 -0.600713
|
||||
H 4.511336 0.788452 -0.927201
|
||||
H 2.747464 1.418883 -0.851288
|
||||
@@ -0,0 +1,280 @@
|
||||
26
|
||||
Coordinates from ORCA-job orca E -389.803926790818
|
||||
C 2.962706 -0.484809 -0.132262
|
||||
C 1.635652 -0.931930 0.351605
|
||||
C 0.590495 0.147630 0.283206
|
||||
C -0.759731 -0.317704 0.778308
|
||||
C -1.312896 -1.446414 0.020287
|
||||
C -1.628299 -2.605949 0.625956
|
||||
C -1.719300 0.847948 0.614034
|
||||
C -1.804237 1.249027 -0.816300
|
||||
C -1.481865 2.461095 -1.256643
|
||||
C 3.224711 0.724105 -0.579558
|
||||
H 3.765106 -1.214410 -0.110957
|
||||
H 1.750633 -1.220506 1.419765
|
||||
H 1.337478 -1.845340 -0.196849
|
||||
H 0.536279 0.492881 -0.769743
|
||||
H 0.838438 1.026608 0.902562
|
||||
H -0.683756 -0.585183 1.838228
|
||||
H -1.491992 -1.397568 -1.058465
|
||||
H -2.037717 -3.451447 0.085236
|
||||
H -1.462019 -2.689174 1.703652
|
||||
H -2.740140 0.592810 0.974701
|
||||
H -1.334637 1.681457 1.244495
|
||||
H -2.148854 0.499622 -1.518230
|
||||
H -1.545430 2.748691 -2.300109
|
||||
H -1.135614 3.219650 -0.563371
|
||||
H 4.218777 1.039555 -0.935897
|
||||
H 2.426214 1.459353 -0.603650
|
||||
26
|
||||
Coordinates from ORCA-job orca E -389.818538268676
|
||||
C 3.075237 -0.556222 -0.067463
|
||||
C 1.693602 -0.934692 0.397317
|
||||
C 0.620704 0.135880 0.233342
|
||||
C -0.773788 -0.303532 0.718934
|
||||
C -1.285235 -1.518709 0.008066
|
||||
C -1.583971 -2.670898 0.644688
|
||||
C -1.785935 0.879582 0.566905
|
||||
C -1.972608 1.381338 -0.839466
|
||||
C -1.728047 2.641986 -1.229806
|
||||
C 3.440931 0.624546 -0.585727
|
||||
H 3.847308 -1.338593 0.034860
|
||||
H 1.767331 -1.187645 1.482076
|
||||
H 1.392188 -1.877239 -0.107575
|
||||
H 0.581487 0.429509 -0.835145
|
||||
H 0.876395 1.054058 0.802897
|
||||
H -0.694750 -0.552391 1.796684
|
||||
H -1.429486 -1.507948 -1.084105
|
||||
H -1.963733 -3.554128 0.112365
|
||||
H -1.447918 -2.731413 1.736841
|
||||
H -2.781001 0.574750 0.961011
|
||||
H -1.430136 1.709453 1.216403
|
||||
H -2.352484 0.657888 -1.576444
|
||||
H -1.882064 2.985933 -2.262996
|
||||
H -1.356438 3.388585 -0.510220
|
||||
H 4.470700 0.840712 -0.907786
|
||||
H 2.701712 1.429189 -0.705657
|
||||
26
|
||||
Coordinates from ORCA-job orca E -389.820054383906
|
||||
C 3.090821 -0.556913 -0.045261
|
||||
C 1.704782 -0.923787 0.419865
|
||||
C 0.623442 0.136891 0.217543
|
||||
C -0.776397 -0.295666 0.708355
|
||||
C -1.281735 -1.526210 0.001889
|
||||
C -1.589027 -2.682928 0.622877
|
||||
C -1.786225 0.889177 0.579477
|
||||
C -2.005931 1.393419 -0.821002
|
||||
C -1.758957 2.650997 -1.229302
|
||||
C 3.472237 0.613377 -0.590165
|
||||
H 3.856674 -1.345433 0.085670
|
||||
H 1.768041 -1.173563 1.506486
|
||||
H 1.402987 -1.875697 -0.071276
|
||||
H 0.574494 0.410828 -0.859189
|
||||
H 0.892438 1.070123 0.759263
|
||||
H -0.695542 -0.544530 1.789796
|
||||
H -1.410499 -1.491906 -1.096311
|
||||
H -1.964400 -3.560339 0.073009
|
||||
H -1.470494 -2.770018 1.717155
|
||||
H -2.765682 0.568664 0.999587
|
||||
H -1.423592 1.723099 1.218962
|
||||
H -2.413603 0.666591 -1.548525
|
||||
H -1.949004 2.984795 -2.262209
|
||||
H -1.354544 3.403887 -0.529611
|
||||
H 4.510100 0.802949 -0.902449
|
||||
H 2.749620 1.432190 -0.744632
|
||||
26
|
||||
Coordinates from ORCA-job orca E -389.820604396461
|
||||
C 3.096501 -0.552602 -0.021711
|
||||
C 1.710643 -0.911121 0.444287
|
||||
C 0.625124 0.137671 0.204730
|
||||
C -0.775115 -0.287659 0.700501
|
||||
C -1.272223 -1.524945 -0.006652
|
||||
C -1.592755 -2.684785 0.595287
|
||||
C -1.783998 0.894102 0.594926
|
||||
C -2.032795 1.400148 -0.798626
|
||||
C -1.775053 2.649849 -1.225201
|
||||
C 3.482096 0.600013 -0.602458
|
||||
H 3.860072 -1.336489 0.144723
|
||||
H 1.762547 -1.153902 1.532480
|
||||
H 1.411142 -1.873243 -0.031275
|
||||
H 0.568212 0.386929 -0.877942
|
||||
H 0.903890 1.085488 0.716122
|
||||
H -0.692873 -0.539443 1.782481
|
||||
H -1.370549 -1.464517 -1.107819
|
||||
H -1.954553 -3.555125 0.025090
|
||||
H -1.502760 -2.798825 1.689810
|
||||
H -2.748298 0.557272 1.036826
|
||||
H -1.415791 1.730245 1.227414
|
||||
H -2.470512 0.676253 -1.512546
|
||||
H -1.991900 2.971152 -2.256591
|
||||
H -1.338949 3.405275 -0.547808
|
||||
H 4.526382 0.768179 -0.906857
|
||||
H 2.771517 1.420079 -0.799190
|
||||
26
|
||||
Coordinates from ORCA-job orca E -389.820699483875
|
||||
C 3.096877 -0.545153 -0.013167
|
||||
C 1.712806 -0.904655 0.453194
|
||||
C 0.625453 0.138865 0.204902
|
||||
C -0.772353 -0.286394 0.702563
|
||||
C -1.266534 -1.520345 -0.011094
|
||||
C -1.600969 -2.680423 0.580489
|
||||
C -1.782872 0.892371 0.604863
|
||||
C -2.040756 1.396668 -0.787056
|
||||
C -1.768389 2.639033 -1.224138
|
||||
C 3.476635 0.598038 -0.613269
|
||||
H 3.863988 -1.320893 0.170376
|
||||
H 1.760728 -1.145286 1.541790
|
||||
H 1.416815 -1.870393 -0.018040
|
||||
H 0.566047 0.379026 -0.879491
|
||||
H 0.904395 1.091805 0.706436
|
||||
H -0.690042 -0.541537 1.783652
|
||||
H -1.345511 -1.447406 -1.112820
|
||||
H -1.957453 -3.545720 -0.000272
|
||||
H -1.530384 -2.805338 1.674896
|
||||
H -2.742445 0.550849 1.053297
|
||||
H -1.412080 1.729032 1.235181
|
||||
H -2.495890 0.676527 -1.492714
|
||||
H -1.990418 2.953394 -2.256150
|
||||
H -1.315695 3.393535 -0.557660
|
||||
H 4.522191 0.762445 -0.916131
|
||||
H 2.765859 1.411953 -0.829634
|
||||
26
|
||||
Coordinates from ORCA-job orca E -389.820746423127
|
||||
C 3.097182 -0.535495 -0.008675
|
||||
C 1.714959 -0.899320 0.457493
|
||||
C 0.625660 0.141257 0.209993
|
||||
C -0.769121 -0.287354 0.708466
|
||||
C -1.261164 -1.515769 -0.014401
|
||||
C -1.613928 -2.674542 0.568088
|
||||
C -1.782950 0.888722 0.614737
|
||||
C -2.046305 1.389629 -0.777156
|
||||
C -1.753234 2.622727 -1.225731
|
||||
C 3.468467 0.601009 -0.624183
|
||||
H 3.869838 -1.302077 0.187208
|
||||
H 1.760993 -1.141662 1.545698
|
||||
H 1.422750 -1.865971 -0.014590
|
||||
H 0.564522 0.378237 -0.874866
|
||||
H 0.902642 1.096303 0.708374
|
||||
H -0.687190 -0.546014 1.788450
|
||||
H -1.320433 -1.433695 -1.116388
|
||||
H -1.967814 -3.534679 -0.021668
|
||||
H -1.562894 -2.806509 1.662469
|
||||
H -2.739885 0.545510 1.067123
|
||||
H -1.409807 1.725917 1.243092
|
||||
H -2.521501 0.674596 -1.473766
|
||||
H -1.977091 2.931041 -2.258944
|
||||
H -1.281835 3.374335 -0.569728
|
||||
H 4.513994 0.766403 -0.927120
|
||||
H 2.754147 1.407401 -0.853972
|
||||
26
|
||||
Coordinates from ORCA-job orca E -389.820763424186
|
||||
C 3.098110 -0.528979 -0.008277
|
||||
C 1.716600 -0.896890 0.456942
|
||||
C 0.626113 0.143701 0.215203
|
||||
C -0.767040 -0.288968 0.713219
|
||||
C -1.257971 -1.514072 -0.015748
|
||||
C -1.624885 -2.670609 0.562510
|
||||
C -1.783814 0.885951 0.620403
|
||||
C -2.050353 1.383949 -0.772016
|
||||
C -1.740877 2.609931 -1.229039
|
||||
C 3.464312 0.606144 -0.629058
|
||||
H 3.874429 -1.290809 0.191301
|
||||
H 1.762679 -1.143779 1.544127
|
||||
H 1.426164 -1.861864 -0.019656
|
||||
H 0.564006 0.383161 -0.869034
|
||||
H 0.901737 1.097755 0.716096
|
||||
H -0.685460 -0.549623 1.792560
|
||||
H -1.305032 -1.429391 -1.117997
|
||||
H -1.978959 -3.527889 -0.031327
|
||||
H -1.585774 -2.803908 1.657163
|
||||
H -2.739471 0.542918 1.075200
|
||||
H -1.408887 1.723777 1.246920
|
||||
H -2.541188 0.672992 -1.461758
|
||||
H -1.966139 2.915371 -2.262814
|
||||
H -1.254418 3.358128 -0.580270
|
||||
H 4.509299 0.774341 -0.932414
|
||||
H 2.746818 1.408658 -0.862237
|
||||
26
|
||||
Coordinates from ORCA-job orca E -389.820771368823
|
||||
C 3.099503 -0.524960 -0.009379
|
||||
C 1.717970 -0.895914 0.454299
|
||||
C 0.627006 0.146070 0.219148
|
||||
C -0.765457 -0.290186 0.716077
|
||||
C -1.255702 -1.513746 -0.016448
|
||||
C -1.633954 -2.667597 0.560194
|
||||
C -1.784600 0.884231 0.623855
|
||||
C -2.054898 1.379603 -0.768895
|
||||
C -1.732787 2.599783 -1.233145
|
||||
C 3.463603 0.611525 -0.629535
|
||||
H 3.877660 -1.285209 0.189520
|
||||
H 1.764639 -1.148628 1.540121
|
||||
H 1.427867 -1.858031 -0.028190
|
||||
H 0.564127 0.390314 -0.863982
|
||||
H 0.902420 1.097714 0.724653
|
||||
H -0.684057 -0.552172 1.795036
|
||||
H -1.294461 -1.429769 -1.119086
|
||||
H -1.989074 -3.523438 -0.035173
|
||||
H -1.602903 -2.799428 1.655326
|
||||
H -2.738805 0.541504 1.081543
|
||||
H -1.407794 1.722889 1.248125
|
||||
H -2.558873 0.671712 -1.452457
|
||||
H -1.960520 2.903723 -2.266913
|
||||
H -1.233145 3.344711 -0.590510
|
||||
H 4.508114 0.782471 -0.932889
|
||||
H 2.744122 1.412826 -0.861292
|
||||
26
|
||||
Coordinates from ORCA-job orca E -389.820773994979
|
||||
C 3.100571 -0.523919 -0.010531
|
||||
C 1.718693 -0.895921 0.451847
|
||||
C 0.627942 0.147480 0.220503
|
||||
C -0.764506 -0.290378 0.716513
|
||||
C -1.254516 -1.513780 -0.016841
|
||||
C -1.638529 -2.665770 0.559903
|
||||
C -1.784691 0.883865 0.625180
|
||||
C -2.058454 1.377512 -0.767541
|
||||
C -1.730943 2.594722 -1.236089
|
||||
C 3.465164 0.614573 -0.627235
|
||||
H 3.878672 -1.284958 0.185954
|
||||
H 1.765730 -1.152713 1.536671
|
||||
H 1.428017 -1.855852 -0.034625
|
||||
H 0.564609 0.395457 -0.861751
|
||||
H 0.904039 1.097052 0.729511
|
||||
H -0.683100 -0.553124 1.795315
|
||||
H -1.289620 -1.431612 -1.119803
|
||||
H -1.994380 -3.521382 -0.035376
|
||||
H -1.611108 -2.795542 1.655433
|
||||
H -2.737479 0.540983 1.085534
|
||||
H -1.406454 1.723235 1.247595
|
||||
H -2.569293 0.670643 -1.447223
|
||||
H -1.961116 2.897979 -2.269566
|
||||
H -1.224158 3.338082 -0.597113
|
||||
H 4.509549 0.786820 -0.930153
|
||||
H 2.745363 1.416546 -0.856111
|
||||
26
|
||||
Coordinates from ORCA-job orca E -389.820774820111
|
||||
C 3.101141 -0.524119 -0.011337
|
||||
C 1.718989 -0.896159 0.450258
|
||||
C 0.628647 0.148166 0.220579
|
||||
C -0.763909 -0.290049 0.716077
|
||||
C -1.253879 -1.513613 -0.017114
|
||||
C -1.640415 -2.664574 0.560055
|
||||
C -1.784377 0.884051 0.625665
|
||||
C -2.060651 1.376570 -0.766937
|
||||
C -1.731802 2.592548 -1.237789
|
||||
C 3.466893 0.615865 -0.624733
|
||||
H 3.878534 -1.286474 0.182970
|
||||
H 1.766113 -1.155133 1.534535
|
||||
H 1.427657 -1.854910 -0.038170
|
||||
H 0.565067 0.398259 -0.861166
|
||||
H 0.905516 1.096472 0.731536
|
||||
H -0.682465 -0.553310 1.794800
|
||||
H -1.287465 -1.432857 -1.120273
|
||||
H -1.996508 -3.520320 -0.034856
|
||||
H -1.614587 -2.792903 1.655820
|
||||
H -2.736057 0.540774 1.087960
|
||||
H -1.405261 1.723919 1.246840
|
||||
H -2.574222 0.669564 -1.444463
|
||||
H -1.963631 2.895291 -2.271054
|
||||
H -1.222123 3.335604 -0.600713
|
||||
H 4.511336 0.788452 -0.927201
|
||||
H 2.747464 1.418883 -0.851288
|
||||
Reference in New Issue
Block a user