c%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Illustrative sample data file for BCONT, based on the photodissociation
data analysis problem reported in J.Chem.Phys. 65, 1485 (1976).
c-------------------------------------------------------------------------
'Fit to thermal Br2 Absorption Coefficients at 2 Temperatures'
35 35 0 1 2 2 1 % AN1 AN2 CHARGE NISTP NFS NSETS FITIT
79 81 % NM1 NM2
0.0015d0 1.8d0 5.d0 1.d-6 % RH RMIN RMAX OVRCRT
-1 -1 % IWRSCH IWROVR
2 0 100.d0 1.d0 1 % IROUND LPDER UCUTOFF DFACT LPRINT
'T= 298: Passchier, Christian & Gregory abs.cfts.[JPC 71, 937 (1967)]'
1 1 1 1 0 % iset-1: ISOT BOLTZ DTYPE IFRPW PQR
1 1 % CN(iset,ifs),ifs=1,NFS
298.d0 10 5 % TEMP(iset) VMAX(iset) NJ(iset)
26 0 % NFREQ(iset) FREQYN
500.d0 84.2d0 1.0 1.08
490.d0 94.9d0 1.0 0.98
480.d0 104.d0 1.0 0.88
470.d0 111.d0 1.0 1.16
460.d0 118.d0 1.0 1.20
450.d0 129.d0 1.0 1.09
440.d0 143.d0 1.0 0.99
430.d0 158.d0 1.0 0.55
428.d0 160.d0 1.0 0.59
424.d0 165.d0 1.0 0.61
420.d0 169.d0 1.0 0.99
416.d0 170.d0 1.0 1.38
412.d0 168.d0 1.0 0.68
408.d0 165.d0 1.0 0.76
404.d0 159.d0 1.0 0.94
400.d0 151.d0 1.0 1.80
395.d0 136.d0 1.0 0.88
390.d0 118.d0 1.0 0.96
385.d0 99.7d0 1.0 0.96
380.d0 80.8d0 1.0 1.01
370.d0 47.3d0 1.0 0.93
360.d0 22.8d0 1.0 0.38
350.d0 8.80d0 1.0 0.41
340.d0 2.90d0 1.0 0.27
330.d0 0.70d0 1.0 0.15
320.d0 0.20d0 1.0 0.03
'T= 713: Passchier, Christian & Gregory abs.cfts.[JPC 71, 937 (1967)]'
1 1 1 1 0 % iset-1: ISOT BOLTZ DTYPE IFRPW PQR
1 1 % CN(iset,ifs),ifs=1,NFS
713.d0 20 5 % TEMP(iset) VMAX(iset) NJ(iset)
26 0 % NFREQ(iset) FREQYN
500.D0 81.1d0 1.0 0.44
490.D0 89.5d0 1.0 0.82
480.D0 98.2d0 1.0 0.88
470.D0 106.d0 1.0 1.72
460.D0 113.d0 1.0 1.44
450.D0 120.d0 1.0 1.51
440.D0 125.d0 1.0 1.74
430.D0 128.d0 1.0 1.89
428.D0 129.d0 1.0 1.76
424.D0 129.d0 1.0 2.04
420.D0 128.d0 1.0 1.44
416.D0 127.d0 1.0 1.36
412.D0 126.d0 1.0 1.44
408.D0 123.d0 1.0 1.60
404.D0 120.d0 1.0 1.37
400.D0 116.d0 1.0 1.98
395.D0 109.d0 1.0 2.09
390.D0 102.d0 1.0 1.74
385.D0 93.6d0 1.0 1.44
380.D0 83.2d0 1.0 1.30
370.D0 63.3d0 1.0 1.22
360.D0 42.0d0 1.0 1.44
350.D0 25.2d0 1.0 1.48
340.D0 13.0d0 1.0 1.21
330.D0 5.80d0 1.0 0.98
320.D0 2.00d0 1.0 1.02
1.0d0 % SF(iset), iset=2,NSETS
0 % SCALE(iset), iset=2,NSETS
23 0 0 16057.d0 % NTPI LPPOTI OMEGA(0) VLIMI
6 0 0 6 0.d0 % NUSEI IR2I ILRI NCNI CNNI
1.d0 1.d0 0.d0 % RFACTI EFACTI VSHIFTI
2.0841230 3294.4113 2.0921628 2991.3413 2.1007853 2685.9613 2.1101081 2378.3113
2.1203013 2068.4313 2.1315552 1756.2813 2.1441933 1441.9013 2.1587337 1125.3213
2.1760454 806.5113 2.1981347 485.5413 2.2318061 162.3813 2.2810700 0.0
2.3344404 162.3813 2.3764042 485.5413 2.4068501 806.5113 2.4325966 1125.3213
2.4556334 1441.9013 2.4768678 1756.2813 2.4968068 2068.4313 2.5157621 2378.3113
2.5339370 2685.9613 2.5514961 2991.3413 2.5685349 3294.4113
2.3d0 2.3d0 0 0 % REXFS REXTMF LPFS LPTMF
1 1 3 16057.d0 11 %(1) FSTYPE OMEGA NFSPRM VLIMF XCOORD
7654.d0 4.637d0 2.0217d0 % FSPRM(j,1) j=1 NFSPRM(1)
1 1 1 % FSVAR(j,1) j= 1 NFSPRM(1)
1 11 1 % GFS TMFTYP OTMF
0.5060d0 -0.3542d0 % TMFPRM(m,1) m= 0 OTMF(1)
1 1 % TMFVAR(m,1) m= 0 OTMF(1)
2 0 1 19742.15d0 11 %(2) FSTYPE OMEGA NFSPRM VLIMF XCOORD
5.807d0 % FSPRM(j,2) j=1 NFSPRM(2)
1 % FSVAR(j,2) j= 1 NFSPRM(2)
34 % NTPFS(2)
6 0 2 6 0.d0 % NUSEF IR2F ILRF NCNF CNNF
1.d0 1.d0 15902.47d0 % RFACTF EFACTF VSHIFTF
2.43880560481947 1436.436176 2.44847730819190 1300.568676
2.45911757277757 1160.941176 2.47092859694711 1017.613676
2.48419656426633 870.646176 2.49934871959364 720.098676
2.51707284721730 566.031176 2.53861036947724 408.503676
2.56668908654296 247.576176 2.61075354611893 83.308676
2.67780117351355 0.000000 2.75410909071243 83.308676
2.81713051707846 247.576176 2.86475092625963 408.503676
2.90644235512562 566.031176 2.94496421077575 720.098676
2.98159397214687 870.646176 3.01706031006518 1017.613676
3.05183662324252 1160.941176 3.08626102163155 1300.568676
3.12059398887302 1436.436176 3.15504947213098 1568.483676
3.18981324084404 1696.651176 3.22505462789697 1820.878676
3.26093464164737 1941.106176 3.29761204037464 2057.273676
3.33524828934425 2169.321176 3.37401198351152 2277.188676
3.41408314989862 2380.816176 3.45565776859132 2480.143676
3.49895676083168 2575.111176 3.54422889805589 2665.658676
3.59175906524902 2751.726176 3.64187867166909 2833.253676
1 3 1 % GFS(2) TMFTYP(2) OTMF(2)
0.3905d0 0.6095d0 % TMFPRM(m,2) m= 0 OTMF(2)
1 1 % TMFVAR(m 2) m= 0 OTMF(2)
===========??? DATA with correct uncertainties?========================
'T= 298: Passchier, Christian & Gregory abs.cfts.[JPC 71, 937 (1967)]'
1 1 1 1 0 % iset-1: ISOT BOLTZ DTYPE IFRPW PQR
1 1 % CN(iset,ifs),ifs=1,NFS
298.d0 10 5 % TEMP(iset) VMAX(iset) NJ(iset)
26 0 % NFREQ(iset) FREQYN
500.d0 84.2d0 1.08
490.d0 94.9d0 0.98
480.d0 104.d0 0.88
470.d0 111.d0 1.16
460.d0 118.d0 1.20
450.d0 129.d0 1.09
440.d0 143.d0 0.99
430.d0 158.d0 0.55
428.d0 160.d0 0.59
424.d0 165.d0 0.61
420.d0 169.d0 0.99
416.d0 170.d0 1.38
412.d0 168.d0 0.68
408.d0 165.d0 0.76
404.d0 159.d0 0.94
400.d0 151.d0 1.80
395.d0 136.d0 0.88
390.d0 118.d0 0.96
385.d0 99.7d0 0.96
380.d0 80.8d0 1.01
370.d0 47.3d0 0.93
360.d0 22.8d0 0.38
350.d0 8.80d0 0.41
340.d0 2.90d0 0.27
330.d0 0.70d0 0.15
320.d0 0.20d0 0.03
'T= 713: Passchier, Christian & Gregory abs.cfts.[JPC 71, 937 (1967)]'
1 1 1 1 0 % iset-1: ISOT BOLTZ DTYPE IFRPW PQR
1 1 % CN(iset,ifs),ifs=1,NFS
713.d0 20 5 % TEMP(iset) VMAX(iset) NJ(iset)
26 0 % NFREQ(iset) FREQYN
500.D0 81.1d0 0.44
490.D0 89.5d0 0.82
480.D0 98.2d0 0.88
470.D0 106.d0 1.72
460.D0 113.d0 1.44
450.D0 120.d0 1.51
440.D0 125.d0 1.74
430.D0 128.d0 1.89
428.D0 129.d0 1.76
424.D0 129.d0 2.04
420.D0 128.d0 1.44
416.D0 127.d0 1.36
412.D0 126.d0 1.44
408.D0 123.d0 1.60
404.D0 120.d0 1.37
400.D0 116.d0 1.98
395.D0 109.d0 2.09
390.D0 102.d0 1.74
385.D0 93.6d0 1.44
380.D0 83.2d0 1.30
370.D0 63.3d0 1.22
360.D0 42.0d0 1.44
350.D0 25.2d0 1.48
340.D0 13.0d0 1.21
330.D0 5.80d0 0.98
320.D0 2.00d0 1.02