CH2I2, Kisiel et al JCP 105,1776(1996) Fri Feb 18 19:13:08 2011 29 275 5 0 0.0000E+000 1.0000E+020 1.0000E+000 1.0000000000 s 66 1 0 , , , -2 ,21.0,15.0,,,,,,,,,,,,, 10000 2.203443837301009E+004 1.00000000E+002 /A 20000 6.205877286795401E+002 1.00000000E+002 /B 30000 6.057983012763558E+002 1.00000000E+002 /C 200 -6.842000000000003E-005 1.00000000E-037 /-DJ 1100 5.998976498804975E-003 1.00000000E+002 /-DJK 2000 -3.550663295941243E-001 1.00000000E+002 /-DK 40100 -2.976000000000000E-006 1.00000000E-037 /d1 50000 -2.500000000000000E-008 1.00000000E-037 /d2 300 9.992932544220928E-026 1.00000000E-037 /HJ 1200 -7.490000000000003E-010 1.00000000E-037 /HJK 2100 -2.326000000000000E-007 1.00000000E-037 /HKJ 3000 8.570000000000008E-006 1.00000000E-037 /HK 110010000 -1.771438957544254E+003 1.00000000E+002 /1.5chi_a -220010000 -1.771438957544254E+003 1.00000000E-037 110011000 6.556942379534268E-002 1.00000000E+002 /1.5chi_a^K -220011000 6.556942379534268E-002 1.00000000E-037 110040000 -2.231135335237082E+002 1.00000000E+002 /chi(b-c)/4 -220040000 -2.231135335237082E+002 1.00000000E-037 110610000 -1.359293311933730E+003 1.00000000E+002 /chi_ab -220610000 1.359293311933730E+003 1.00000000E-037 120010000 -4.546438955623147E-002 1.00000000E+000 /1.5Daa 120040000 0.000000000000000E+000 1.00000000E-037 120610000 0.000000000000000E+000 1.00000000E-037 10010000 2.486465426588585E-002 1.00000000E+000 /Maa -20010000 2.486465426588585E-002 1.00000000E-037 10040000 0.000000000000000E+000 1.00000000E-037 -20040000 0.000000000000000E+000 1.00000000E-037 10610000 0.000000000000000E+000 1.00000000E-037 -20610000 0.000000000000000E+000 1.00000000E-037 ! !------------------------------------------------------------------------------- ! ! Refit: RMS ERROR= 1.07355 1.07355 ! CH2I2, Kisiel et al JCP 105,1776(1996) Fri Feb 18 19:13:08 2011 29 275 5 0 0.0000E+000 1.0000E+020 1.0000E+000 1.0000000000 s 66 1 0 , , , -2 ,21.0,15.0,,,,,,,,,,,,, 10000 2.203443837301009E+004 1.00000000E+002 /A 20000 6.205877286795401E+002 1.00000000E+002 /B 30000 6.057983012763558E+002 1.00000000E+002 /C 200 -6.842000000000003E-005 1.00000000E-037 /-DJ 1100 5.998976498804975E-003 1.00000000E+002 /-DJK 2000 -3.550663295941243E-001 1.00000000E+002 /-DK 40100 -2.976000000000000E-006 1.00000000E-037 /d1 50000 -2.500000000000000E-008 1.00000000E-037 /d2 300 9.992932544220928E-026 1.00000000E-037 /HJ 1200 -7.490000000000003E-010 1.00000000E-037 /HJK 2100 -2.326000000000000E-007 1.00000000E-037 /HKJ 3000 8.570000000000008E-006 1.00000000E-037 /HK 110010000 -1.771438957544254E+003 1.00000000E+002 /1.5chi_a -220010000 -1.771438957544254E+003 1.00000000E-037 110011000 6.556942379534268E-002 1.00000000E+002 /1.5chi_a^K -220011000 6.556942379534268E-002 1.00000000E-037 110040000 -2.231135335237082E+002 1.00000000E+002 /chi(b-c)/4 -220040000 -2.231135335237082E+002 1.00000000E-037 110610000 -1.359293311933730E+003 1.00000000E+002 /chi_ab -220610000 1.359293311933730E+003 1.00000000E-037 120010000 -4.546438955623147E-002 1.00000000E+000 /1.5Daa 120040000 0.000000000000000E+000 1.00000000E-037 120610000 0.000000000000000E+000 1.00000000E-037 10010000 2.486465426588585E-002 1.00000000E+000 /Maa -20010000 2.486465426588585E-002 1.00000000E-037 10040000 0.000000000000000E+000 1.00000000E-037 -20040000 0.000000000000000E+000 1.00000000E-037 10610000 0.000000000000000E+000 1.00000000E-037 -20610000 0.000000000000000E+000 1.00000000E-037 ! !------------------------------------------------------------------------------- ! ! Legacy ! CH2I2 29 800 1 0 0.1000E-11 0.1000E+21 0.1000E+01 1.0000000000 s 66 1 0 , , , -2 ,21.0,15.0,,,,,,,,,,,,, 10000 0.220344383813855E+05 0.10000000E+17 20000 0.620587727468370E+03 0.10000000E+17 30000 0.605798299524443E+03 0.10000000E+17 200 -0.683679000000000E-04 0.10000000E-17 1100 0.599836919855267E-02 0.10000000E+17 2000 -0.355065803555157E+00 0.10000000E+17 40100 -0.297600000000000E-05 0.10000000E-17 50000 -0.250000000000000E-07 0.10000000E-17 300 -0.160502162508674E-27 0.10000000E-17 1200 -0.749000000000000E-09 0.10000000E-17 2100 -0.232600000000000E-06 0.10000000E-17 3000 0.857000000000000E-05 0.10000000E-17 110010000 -0.177143895448912E+04 0.10000000E+18 -220010000 -0.177143895448912E+04 0.10000000E+18 110011000 0.655698954025478E-01 0.10000000E+02 -220011000 0.655698954025478E-01 0.10000000E+02 110040000 -0.223113529970459E+03 0.10000000E+17 -220040000 -0.223113529970459E+03 0.10000000E+17 110610000 -0.135929266671729E+04 0.10000000E+17 -220610000 0.135929266671729E+04 0.10000000E+17 120010000 -0.454573210454669E-01 0.10000000E+17 120040000 0.100000000000000E-16 0.10000000E-17 120610000 0.100000000000000E-14 0.10000000E-17 10010000 0.248640003158166E-01 0.10000000E+02 -20010000 0.248640003158166E-01 0.10000000E+02 10040000 0.100000000000000E-25 0.10000000E-17 -20040000 0.100000000000000E-25 0.10000000E-17 10610000 -0.100000000000000E-25 0.10000000E-17 -20610000 0.100000000000000E-25 0.10000000E-17 ! !-------------------------------------------------------------------------------