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$basis gbasis=sto ngauss=3 $end
$contrl scftyp=rhf runtyp=tdhf aimpac=.t. $end
$scf dirscf=.true. $end
$data
tryptophan static polarizability
C1
N 7.0 -0.0699826875 0.3321987191 0.2821283177
C 6.0 1.3728035449 0.0970713322 -0.0129587739
C 6.0 2.0969275417 -0.0523593054 1.3682652221
O 8.0 3.1382490088 -0.6563684788 1.5380162924
C 6.0 1.9529664597 1.3136139853 -0.7956021969
H 1.0 1.8442727348 2.2050605044 -0.1801631789
H 1.0 1.3455899915 1.4594935008 -1.6885689523
C 6.0 3.4053646872 1.1270611844 -1.1918075237
C 6.0 4.4845249667 1.6235038050 -0.5598918002
N 7.0 5.6509089647 1.2379326369 -1.2284610654
H 1.0 6.6009314349 1.4112351003 -0.9028629397
C 6.0 5.2921619642 0.4356274269 -2.3131617003
C 6.0 3.8942019475 0.3557998019 -2.3263315791
C 6.0 3.2659168792 -0.3832607567 -3.3431309548
H 1.0 2.1864306677 -0.4577058843 -3.3815918670
C 6.0 4.0381762333 -1.0087512639 -4.2870993776
H 1.0 3.5696890585 -1.5824763141 -5.0755609734
C 6.0 5.4445159165 -0.9194874753 -4.2519002882
H 1.0 6.0229926396 -1.4277973542 -5.0130007062
C 6.0 6.0869576238 -0.2024044961 -3.2767702726
H 1.0 7.1656650647 -0.1287762497 -3.2458650647
H 1.0 4.5457621618 2.2425310766 0.3253979653
H 1.0 -0.5159777859 0.7478905868 -0.5487661007
H 1.0 1.5420526570 -0.8143939718 -0.5935463196
H 1.0 -0.5302278747 -0.5823989653 0.4084507634
O 8.0 1.4575846656 0.5996887308 2.4093500287
H 1.0 0.5990015339 0.8842421241 2.0047830456
$end
|
