Dateien nach "TMS" hochladen
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5
TMS/orca.inp
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TMS/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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TMS/orca.xyz
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TMS/orca.xyz
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Coordinates from ORCA-job orca E -448.596882601830
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Si 0.00000000687672 -0.00000000400465 -0.00000001520414
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C 1.09444558691234 1.09444559882385 1.09444562027516
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H 1.74907808886297 1.74907810920521 0.48220657114305
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H 1.74907806587869 0.48220652449246 1.74907812881175
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H 0.48220649334731 1.74907808393880 1.74907811133019
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C -1.09444558912848 -1.09444559570982 1.09444561717547
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H -1.74907808562574 -0.48220651258168 1.74907810448338
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H -1.74907807843378 -1.74907810723762 0.48220655429348
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H -0.48220651191463 -1.74907807998596 1.74907812258056
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C 1.09444560961669 -1.09444562224516 -1.09444562623780
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H 0.48220653098404 -1.74907813158252 -1.74907810523534
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H 1.74907808410934 -0.48220655020552 -1.74907814500605
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H 1.74907812420289 -1.74907810740527 -0.48220656061335
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C -1.09444560337117 1.09444561488623 -1.09444561597028
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H -1.74907811453749 0.48220655325400 -1.74907810906582
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H -1.74907807980310 1.74907812280486 -0.48220653363142
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H -0.48220652797661 1.74907810355280 -1.74907811912885
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5
TMS/orca_nmr.inp
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TMS/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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TMS/orca_opt.xyz
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TMS/orca_opt.xyz
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17
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Si 0.000000 -0.000000 -0.000000
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C 1.094446 1.094446 1.094446
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H 1.749078 1.749078 0.482207
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H 1.749078 0.482207 1.749078
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H 0.482206 1.749078 1.749078
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C -1.094446 -1.094446 1.094446
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H -1.749078 -0.482207 1.749078
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H -1.749078 -1.749078 0.482207
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H -0.482207 -1.749078 1.749078
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C 1.094446 -1.094446 -1.094446
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H 0.482207 -1.749078 -1.749078
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H 1.749078 -0.482207 -1.749078
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H 1.749078 -1.749078 -0.482207
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C -1.094446 1.094446 -1.094446
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H -1.749078 0.482207 -1.749078
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H -1.749078 1.749078 -0.482207
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H -0.482207 1.749078 -1.749078
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TMS/orca_trj.xyz
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TMS/orca_trj.xyz
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Coordinates from ORCA-job orca E -448.595341262540
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Si 0.000000 0.000000 0.000000
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C 1.089797 1.089797 1.089797
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H 1.736724 1.736724 0.486804
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H 1.736724 0.486804 1.736724
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H 0.486804 1.736724 1.736724
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C -1.089797 -1.089797 1.089797
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H -1.736724 -0.486804 1.736724
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H -1.736724 -1.736724 0.486804
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H -0.486804 -1.736724 1.736724
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C 1.089797 -1.089797 -1.089797
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H 0.486804 -1.736724 -1.736724
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H 1.736724 -0.486804 -1.736724
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H 1.736724 -1.736724 -0.486804
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C -1.089797 1.089797 -1.089797
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H -1.736724 0.486804 -1.736724
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H -1.736724 1.736724 -0.486804
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H -0.486804 1.736724 -1.736724
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Coordinates from ORCA-job orca E -448.596853103982
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Si 0.000000 -0.000000 0.000000
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C 1.091819 1.091819 1.091819
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H 1.746332 1.746332 0.480377
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H 1.746332 0.480377 1.746332
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H 0.480377 1.746332 1.746332
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C -1.091819 -1.091819 1.091819
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H -1.746332 -0.480377 1.746332
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H -1.746332 -1.746332 0.480377
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H -0.480377 -1.746332 1.746332
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C 1.091819 -1.091819 -1.091819
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H 0.480377 -1.746332 -1.746332
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H 1.746332 -0.480377 -1.746332
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H 1.746332 -1.746332 -0.480377
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C -1.091819 1.091819 -1.091819
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H -1.746332 0.480377 -1.746332
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H -1.746332 1.746332 -0.480377
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H -0.480377 1.746332 -1.746332
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Coordinates from ORCA-job orca E -448.596874200582
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Si 0.000000 -0.000000 -0.000000
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C 1.093002 1.093002 1.093002
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H 1.747862 1.747862 0.481115
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H 1.747862 0.481115 1.747862
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H 0.481115 1.747862 1.747862
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C -1.093002 -1.093002 1.093002
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H -1.747862 -0.481115 1.747862
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H -1.747862 -1.747862 0.481115
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H -0.481115 -1.747862 1.747862
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C 1.093002 -1.093002 -1.093002
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H 0.481115 -1.747862 -1.747862
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H 1.747862 -0.481115 -1.747862
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H 1.747862 -1.747862 -0.481115
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C -1.093002 1.093002 -1.093002
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H -1.747862 0.481115 -1.747862
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H -1.747862 1.747862 -0.481115
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H -0.481115 1.747862 -1.747862
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Coordinates from ORCA-job orca E -448.596882041137
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Si 0.000000 -0.000000 -0.000000
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C 1.094239 1.094239 1.094239
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H 1.749037 1.749037 0.482109
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H 1.749037 0.482109 1.749037
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H 0.482109 1.749037 1.749037
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C -1.094239 -1.094239 1.094239
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H -1.749037 -0.482109 1.749037
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H -1.749037 -1.749037 0.482109
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H -0.482109 -1.749037 1.749037
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C 1.094239 -1.094239 -1.094239
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H 0.482109 -1.749037 -1.749037
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H 1.749037 -0.482109 -1.749037
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H 1.749037 -1.749037 -0.482109
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C -1.094239 1.094239 -1.094239
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H -1.749037 0.482109 -1.749037
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H -1.749037 1.749037 -0.482109
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H -0.482109 1.749037 -1.749037
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Coordinates from ORCA-job orca E -448.596882601830
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Si 0.000000 -0.000000 -0.000000
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C 1.094446 1.094446 1.094446
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H 1.749078 1.749078 0.482207
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H 1.749078 0.482207 1.749078
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H 0.482206 1.749078 1.749078
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C -1.094446 -1.094446 1.094446
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H -1.749078 -0.482207 1.749078
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H -1.749078 -1.749078 0.482207
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H -0.482207 -1.749078 1.749078
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C 1.094446 -1.094446 -1.094446
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H 0.482207 -1.749078 -1.749078
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H 1.749078 -0.482207 -1.749078
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H 1.749078 -1.749078 -0.482207
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C -1.094446 1.094446 -1.094446
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H -1.749078 0.482207 -1.749078
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H -1.749078 1.749078 -0.482207
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H -0.482207 1.749078 -1.749078
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