Dimethyldisulfid 32-S 34-S Ir Represenatation
SPLITTING Fit Rot con of AA transitions ; without C.D.
Fit of IAM parameters rho beta and gamma
nzyk 10 ! no of iteration cycles
ntop 2 ! no of tops
print 4 ! output level, higher print gives more output
adjf 3 ! this adjusts F and F12 during the fit
BJ 2.664846170
BK 5.401609462
B- .120380906
V1n 16028.000000000
rho .030574539
beta 2.644885249
gamma .519250195
V1n 16028.000000000
rho .030819938
beta .485072307
gamma .569199625
fit BJ ! here are 10 parameters to fit. in the correlation-matrix
fit BK ! they have this order
fit B- ! fit means that the true derivatives are used.
dqu V1n_1 1.0 V1n_2 1.0 ! Fit simulatiously of V3 of both tops
dqu rho_1
dqu rho_2 ! dqu means that the derivative is calculated via
dqu beta_1 ! difference quotient
dqu beta_2
dqu gamma_1
dqu gamma_2 !
G 0 0 ! AA
G 1 0 ! EE of 1th top
G 0 1 ! EE of 2nd top
G 1 1 ! AE
G 1 -1 ! EA
V 0 0 ! ground state
J 1 0 K- 1 0 K+ 1 0 S 1 = 10.611035 Err 0.0001 ! this leads to a bigger error of the absolut frequency
# -1 S 2 = -0.000135 diff ! the # symbol means that the splitting is used
# -2 S 3 = -0.000141 diff ! the diff symbol means that the difference
# -3 S 4 = -0.000230 diff ! nue(x)-nue(AA) is input value
# -4 S 5 = -0.000312 diff
\
J 2 1 K- 1 0 K+ 2 1 S 1 = 15.700026 Err 0.0001 ! S 1 refers to the first line G 0 0 = AA
# -1 S 2 = -0.000134 diff ! S 2 refers to the first line G 1 0 = EE
# -2 S 3 = -0.000145 diff ! and so on.
# -3 S 4 = -0.000266 diff
# -4 S 5 = -0.000292 diff
\
J 2 2 K- 2 1 K+ 0 1 S 1 = 15.851491 Err 0.0001
# -1 S 2 = +0.001641 diff
# -2 S 3 = +0.001700 diff
# -3 S 4 = -0.000516 diff
# -4 S 5 = +0.005103 diff
\
J 2 2 K- 2 1 K+ 1 2 S 1 = 16.565856 Err 0.0001
# -1 S 2 = -0.002187 diff
# -2 S 3 = -0.002271 diff
# -3 S 4 = -0.000600 diff
# -4 S 5 = -0.006218 diff
\
J 3 3 K- 2 1 K+ 1 2 S 1 = 15.527639 Err 0.0001
# -1 S 2 = +0.000231 diff
# -2 S 3 = +0.000231 diff
# -3 S 4 = -0.000480 diff
# -4 S 5 = +0.001342 diff
\
J 3 3 K- 2 1 K+ 2 3 S 1 = 16.932067 Err 0.0001
# -1 S 2 = -0.000779 diff
# -2 S 3 = -0.000805 diff
# -3 S 4 = -0.000642 diff
# -4 S 5 = -0.002463 diff
\
J 4 4 K- 1 0 K+ 3 4 S 1 = 6.703980 Err 0.0001
# -1 S 2 = -0.000180 diff
# -2 S 3 = -0.000161 diff
# -3 S 4 = -0.000337 diff
# -4 S 5 = -0.000337 diff
\
J 4 4 K- 2 1 K+ 2 3 S 1 = 15.136485 Err 0.0001
# -1 S 2 = -0.000053 diff
# -2 S 3 = -0.000069 diff
# -3 S 4 = -0.000441 diff
# -4 S 5 = +0.000189 diff
\
J 5 4 K- 1 2 K+ 5 2 S 1 = 8.469983 Err 0.0001
# -1 S 2 = +0.000093 diff
# -2 S 3 = +0.000076 diff
# -3 S 4 ! Vorausrechnung
# -4 S 5 = -0.000144 diff
\
J 5 5 K- 1 0 K+ 4 5 S 1 = 7.427074 Err 0.0001
# -1 S 2 = -0.000227 diff
# -2 S 3 = -0.000206 diff
# -3 S 4 = -0.000431 diff
# -4 S 5 = -0.000431 diff
\
J 5 5 K- 2 1 K+ 3 4 S 1 = 14.712103 Err 0.0001
# -1 S 2 = -0.000122 diff
# -2 S 3 = -0.000147 diff
# -3 S 4 = -0.000405 diff
# -4 S 5 = -0.000135 diff
\
J 6 6 K- 1 0 K+ 5 6 S 1 = 8.352103 Err 0.0001
# -1 S 2 = -0.000296 diff
# -2 S 3 = -0.000257 diff
# -3 S 4 = -0.000554 diff
# -4 S 5 = -0.000554 diff
\
J 6 6 K- 2 1 K+ 4 5 S 1 = 14.295070 Err 0.0001
# -1 S 2 = -0.000141 diff
# -2 S 3 = -0.000169 diff
# -3 S 4 = -0.000377 diff
# -4 S 5 = -0.000242 diff
\
J 7 7 K- 1 0 K+ 6 7 S 1 = 9.501563 Err 0.0001
# -1 S 2 = -0.000381 diff
# -2 S 3 = -0.000326 diff
# -3 S 4 = -0.000702 diff
# -4 S 5 = -0.000713 diff
\
J 7 7 K- 2 1 K+ 5 6 S 1 = 13.929950 Err 0.0001
# -1 S 2 = -0.000152 diff
# -2 S 3 = -0.000178 diff
# -3 S 4 = -0.000366 diff
# -4 S 5 = -0.000294 diff
\
J 8 8 K- 1 0 K+ 7 8 S 1 = 10.892543 Err 0.0001
# -1 S 2 = -0.000483 diff
# -2 S 3 = -0.000407 diff
# -3 S 4 = -0.000880 diff
# -4 S 5 = -0.000903 diff
\
J 8 8 K- 2 1 K+ 6 7 S 1 = 13.661990 Err 0.0001
# -1 S 2 = -0.000168 diff
# -2 S 3 = -0.000191 diff
# -3 S 4 = -0.000379 diff
# -4 S 5 = -0.000340 diff