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initconds
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SHARC Initial conditions file, version 3.0
Ninit 1
Natom 14
Repr None
Temp 0.0000000000
Eref 0.0000000000
Eharm 0.1261076908
Equilibrium
C 6.0 0.00000000 0.00000000 0.00000000 12.00000000 0.00000000 0.00000000 0.00000000
C 6.0 2.95080734 0.00000000 0.00000000 12.00000000 0.00000000 0.00000000 0.00000000
C 6.0 3.99684634 0.00000000 2.65281643 12.00000000 0.00000000 0.00000000 0.00000000
C 6.0 2.72010958 -1.06234734 4.53787493 12.00000000 0.00000000 0.00000000 0.00000000
C 6.0 0.23149145 -2.20230572 4.10756540 12.00000000 0.00000000 0.00000000 0.00000000
C 6.0 -1.04547208 -1.75357136 1.99093986 12.00000000 0.00000000 0.00000000 0.00000000
H 1.0 -0.68498793 -0.51347638 -1.86162590 1.00782500 0.00000000 0.00000000 0.00000000
H 1.0 3.63579527 1.61573473 -1.05769861 1.00782500 0.00000000 0.00000000 0.00000000
H 1.0 -0.68408086 1.90457937 0.37677359 1.00782500 0.00000000 0.00000000 0.00000000
H 1.0 3.63488820 -1.67832246 -0.97602465 1.00782500 0.00000000 0.00000000 0.00000000
H 1.0 -2.89557065 -2.55271764 1.71239423 1.00782500 0.00000000 0.00000000 0.00000000
H 1.0 5.84711499 0.78349935 2.97176441 1.00782500 0.00000000 0.00000000 0.00000000
H 1.0 -0.56017152 -3.38408375 5.56133170 1.00782500 0.00000000 0.00000000 0.00000000
H 1.0 3.51230167 -1.13642460 6.40970535 1.00782500 0.00000000 0.00000000 0.00000000
Index 1
Atoms
C 6.0 -0.01149943 0.02182843 0.07863276 12.00000000 0.00021933 0.00041450 0.00010775
C 6.0 2.97833170 -0.13697103 0.02275688 12.00000000 -0.00041288 -0.00019886 -0.00024729
C 6.0 4.00180411 0.01232302 2.73331502 12.00000000 0.00018634 0.00005609 -0.00000566
C 6.0 2.77182085 -1.01343596 4.48002211 12.00000000 -0.00013078 0.00019474 0.00012861
C 6.0 0.24878462 -2.09998356 4.09328591 12.00000000 -0.00008452 -0.00006436 0.00005006
C 6.0 -1.06818857 -1.80860419 1.86929388 12.00000000 -0.00013771 -0.00025087 0.00003533
H 1.0 -0.84572072 -0.42629774 -1.55700509 1.00782500 0.00061893 -0.00056211 -0.00231901
H 1.0 3.38852005 1.84098977 -0.97483961 1.00782500 0.00104808 0.00094666 -0.00066065
H 1.0 -0.48977741 2.07278162 0.58530005 1.00782500 0.00072323 0.00058441 0.00051528
H 1.0 3.26437552 -1.79514362 -1.24606185 1.00782500 0.00112640 -0.00128692 -0.00179410
H 1.0 -2.86600860 -2.68464304 1.59323813 1.00782500 0.00033875 -0.00028606 0.00112500
H 1.0 5.60070063 0.91853322 3.08315704 1.00782500 -0.00092292 0.00044593 0.00085631
H 1.0 -0.41194301 -3.56497764 5.59366509 1.00782500 0.00020068 -0.00072712 -0.00000521
H 1.0 3.36416264 -1.24364428 6.20073922 1.00782500 0.00115588 -0.00091548 0.00146321
States
Ekin 0.029724006317 a.u.
Epot_harm 0.058234500640 a.u.
Epot 0.058234500640 a.u.
Etot_harm 0.087958506957 a.u.
Etot 0.087958506957 a.u.