leapr 24 /NOUT 'D in D2O, CAB Model from molecular dynamics calculations' / TITLE 1 2 200 / NTEMPR IPRINT IPHON 11 1002 0 0 2E-38 / MAT ZA ISABT ILOG SMIN 1.996800 3.395 2 0 0 2 / AWR SPR NPR IEL NCOLD NSK 0 / NSS B7 AWS SPS MSS 396 396 1 / NALPHA NBETA LAT 1.02000E-06 4.09000E-06 9.21000E-06 1.02000E-05 4.09000E-05 9.21000E-05 1.63700E-04 2.55700E-04 3.68300E-04 5.01200E-04 6.54700E-04 8.28600E-04 1.02290E-03 1.23770E-03 1.47300E-03 1.72870E-03 2.00490E-03 2.30160E-03 2.61870E-03 2.95630E-03 3.31430E-03 3.69280E-03 4.09170E-03 4.51110E-03 4.95100E-03 5.41130E-03 5.89200E-03 6.39330E-03 6.91500E-03 7.45710E-03 8.01970E-03 8.60280E-03 9.20630E-03 9.83030E-03 1.04747E-02 1.11397E-02 1.18250E-02 1.25308E-02 1.32571E-02 1.40038E-02 1.47710E-02 1.55587E-02 1.63668E-02 1.71954E-02 1.80444E-02 1.89139E-02 1.98038E-02 2.07142E-02 2.16451E-02 2.25964E-02 2.35682E-02 2.45604E-02 2.55731E-02 2.66063E-02 2.76599E-02 2.87340E-02 2.98285E-02 3.09435E-02 3.20789E-02 3.32348E-02 3.44112E-02 3.56080E-02 3.68253E-02 3.80630E-02 3.93212E-02 4.05999E-02 4.18990E-02 4.32186E-02 4.45586E-02 4.59191E-02 4.73000E-02 4.87014E-02 5.01233E-02 5.15656E-02 5.30284E-02 5.45117E-02 5.60154E-02 5.75395E-02 5.90841E-02 6.06492E-02 6.22347E-02 6.38407E-02 6.54672E-02 6.71141E-02 6.87815E-02 7.04693E-02 7.21776E-02 7.39063E-02 7.56555E-02 7.74252E-02 7.92153E-02 8.10259E-02 8.28569E-02 8.47084E-02 8.65804E-02 8.84728E-02 9.03856E-02 9.23190E-02 9.42727E-02 9.62470E-02 9.82417E-02 1.00257E-01 1.02292E-01 1.04349E-01 1.06425E-01 1.08522E-01 1.10640E-01 1.12778E-01 1.14936E-01 1.17115E-01 1.19314E-01 1.21534E-01 1.23774E-01 1.26035E-01 1.28316E-01 1.30617E-01 1.32939E-01 1.35282E-01 1.37645E-01 1.40028E-01 1.42432E-01 1.44856E-01 1.47301E-01 1.49766E-01 1.52252E-01 1.54758E-01 1.57285E-01 1.59832E-01 1.62400E-01 1.64988E-01 1.67596E-01 1.70225E-01 1.72874E-01 1.75544E-01 1.78234E-01 1.80945E-01 1.83676E-01 1.86428E-01 1.89200E-01 1.91993E-01 1.94806E-01 1.97639E-01 2.00493E-01 2.03368E-01 2.06262E-01 2.09178E-01 2.12114E-01 2.15070E-01 2.18047E-01 2.21044E-01 2.24061E-01 2.27100E-01 2.30158E-01 2.33237E-01 2.36337E-01 2.39456E-01 2.42597E-01 2.45758E-01 2.50000E-01 2.60000E-01 2.75000E-01 3.00000E-01 3.25000E-01 3.50000E-01 3.75000E-01 4.00000E-01 4.25000E-01 4.50000E-01 4.75000E-01 5.00000E-01 5.25000E-01 5.50000E-01 5.80000E-01 6.10000E-01 6.50000E-01 6.90000E-01 7.30000E-01 7.80000E-01 8.30000E-01 8.80000E-01 9.40000E-01 1.00000E+00 1.08000E+00 1.16000E+00 1.24000E+00 1.33000E+00 1.43000E+00 1.54000E+00 1.66000E+00 1.79000E+00 1.94000E+00 2.09000E+00 2.26000E+00 2.48000E+00 2.71270E+00 2.89000E+00 3.11000E+00 3.38000E+00 3.67000E+00 3.98000E+00 4.32000E+00 4.65000E+00 5.00000E+00 5.42550E+00 6.00000E+00 6.56000E+00 7.13000E+00 7.60000E+00 8.10260E+00 8.80000E+00 9.50000E+00 1.02000E+01 1.08152E+01 1.17000E+01 1.26000E+01 1.35280E+01 1.44000E+01 1.53000E+01 1.62051E+01 1.72330E+01 1.82000E+01 1.89200E+01 2.03000E+01 2.16300E+01 2.29000E+01 2.43080E+01 2.56000E+01 2.70200E+01 2.84000E+01 2.97300E+01 3.10000E+01 3.24100E+01 3.34400E+01 3.44660E+01 3.61500E+01 3.71800E+01 3.88000E+01 4.05130E+01 4.15400E+01 4.25700E+01 4.42000E+01 4.60000E+01 4.70000E+01 4.86150E+01 4.96000E+01 5.12000E+01 5.25000E+01 5.44100E+01 5.52000E+01 5.67200E+01 5.84000E+01 5.98000E+01 6.12000E+01 6.25100E+01 6.38000E+01 6.52300E+01 6.65000E+01 6.79000E+01 6.89300E+01 7.06100E+01 7.16400E+01 7.29200E+01 7.59000E+01 8.00000E+01 8.40000E+01 8.90000E+01 9.40000E+01 1.00000E+02 1.05000E+02 1.13000E+02 1.20630E+02 1.26000E+02 1.32000E+02 1.40000E+02 1.47000E+02 1.54000E+02 1.62000E+02 1.70000E+02 1.77000E+02 1.84000E+02 1.91000E+02 1.99000E+02 2.08000E+02 2.18000E+02 2.27000E+02 2.37000E+02 2.46000E+02 2.55000E+02 2.65000E+02 2.75720E+02 2.84000E+02 2.93580E+02 3.02000E+02 3.11000E+02 3.20000E+02 3.29000E+02 3.38000E+02 3.47000E+02 3.56000E+02 3.65000E+02 3.74000E+02 3.83000E+02 3.92000E+02 4.01000E+02 4.10000E+02 4.19000E+02 4.28000E+02 4.37000E+02 4.46000E+02 4.55000E+02 4.64000E+02 4.73000E+02 4.82000E+02 4.91000E+02 5.00000E+02 5.09000E+02 5.18000E+02 5.27000E+02 5.36000E+02 5.45000E+02 5.54000E+02 5.63000E+02 5.72000E+02 5.81000E+02 5.90000E+02 5.97000E+02 6.04000E+02 6.11000E+02 6.18000E+02 6.25000E+02 6.32900E+02 6.42900E+02 6.52900E+02 6.62900E+02 6.72900E+02 6.82900E+02 6.92900E+02 7.02900E+02 7.12900E+02 7.22900E+02 7.32900E+02 7.42900E+02 7.52900E+02 7.62900E+02 7.72900E+02 7.82900E+02 7.92900E+02 8.02900E+02 8.12900E+02 8.22900E+02 8.32900E+02 8.42900E+02 8.52900E+02 8.62900E+02 8.72900E+02 8.82900E+02 8.92900E+02 9.02900E+02 9.12900E+02 9.22900E+02 9.32900E+02 9.42900E+02 9.52900E+02 9.62900E+02 9.72900E+02 9.82900E+02 9.92900E+02 1.01290E+03 1.03290E+03 1.05290E+03 1.07290E+03 1.09290E+03 1.11290E+03 1.13290E+03 1.15290E+03 1.17290E+03 1.19290E+03 1.21290E+03 1.23290E+03 1.25290E+03 1.27290E+03 1.29290E+03 1.31290E+03 1.33290E+03 1.35290E+03 1.37290E+03 1.39290E+03 1.41290E+03 1.43290E+03 1.45290E+03 1.47290E+03 1.49290E+03 1.51290E+03 1.53290E+03 1.55290E+03 1.57290E+03 / end of alpha grid 0.00000E+00 2.50000E-06 5.00000E-06 1.00000E-05 1.50000E-05 2.00000E-05 2.50000E-05 5.00000E-05 1.00000E-04 1.50000E-04 2.00000E-04 2.50000E-04 5.00000E-04 1.00000E-03 1.50000E-03 2.00000E-03 2.50000E-03 5.00000E-03 1.00000E-02 1.50000E-02 2.00000E-02 2.50000E-02 5.00000E-02 7.50000E-02 1.00000E-01 1.50000E-01 2.00000E-01 2.50000E-01 3.00000E-01 3.50000E-01 4.00000E-01 4.50000E-01 5.00000E-01 5.50000E-01 6.00000E-01 6.50000E-01 7.00000E-01 7.50000E-01 8.00000E-01 8.50000E-01 9.00000E-01 9.50000E-01 1.00000E+00 1.05000E+00 1.10000E+00 1.15000E+00 1.20000E+00 1.25000E+00 1.30000E+00 1.35000E+00 1.40000E+00 1.45000E+00 1.50000E+00 1.55000E+00 1.60000E+00 1.65000E+00 1.70000E+00 1.75000E+00 1.80000E+00 1.85000E+00 1.90000E+00 1.95000E+00 2.00000E+00 2.05000E+00 2.10000E+00 2.15000E+00 2.20000E+00 2.25000E+00 2.30000E+00 2.35000E+00 2.40000E+00 2.45000E+00 2.50000E+00 2.55000E+00 2.60000E+00 2.65000E+00 2.71270E+00 2.77000E+00 2.83000E+00 2.90000E+00 2.96000E+00 3.03000E+00 3.11000E+00 3.18000E+00 3.26000E+00 3.34000E+00 3.43000E+00 3.52000E+00 3.61000E+00 3.71000E+00 3.81000E+00 3.92000E+00 4.03000E+00 4.14000E+00 4.26000E+00 4.39000E+00 4.52000E+00 4.65000E+00 4.80000E+00 4.94000E+00 5.10000E+00 5.26000E+00 5.42550E+00 5.60000E+00 5.78000E+00 5.97000E+00 6.17000E+00 6.37000E+00 6.59000E+00 6.81000E+00 7.04000E+00 7.29000E+00 7.54000E+00 7.81000E+00 8.10300E+00 8.37000E+00 8.67000E+00 8.98000E+00 9.30000E+00 9.64000E+00 1.00000E+01 1.04000E+01 1.08152E+01 1.11600E+01 1.15700E+01 1.20000E+01 1.24600E+01 1.29800E+01 1.35280E+01 1.39400E+01 1.44800E+01 1.50300E+01 1.56200E+01 1.62051E+01 1.68000E+01 1.72330E+01 1.82000E+01 1.89200E+01 1.94000E+01 1.99500E+01 2.07000E+01 2.16300E+01 2.21000E+01 2.26600E+01 2.35000E+01 2.43080E+01 2.48000E+01 2.53400E+01 2.62000E+01 2.70200E+01 2.75000E+01 2.80500E+01 2.89000E+01 2.97300E+01 3.02000E+01 3.07600E+01 3.15000E+01 3.24100E+01 3.29000E+01 3.34400E+01 3.40000E+01 3.44660E+01 3.53000E+01 3.61500E+01 3.66000E+01 3.71800E+01 3.79000E+01 3.88000E+01 3.98900E+01 4.02000E+01 4.05130E+01 4.10000E+01 4.15400E+01 4.20000E+01 4.25700E+01 4.32000E+01 4.42000E+01 4.52800E+01 4.60000E+01 4.70000E+01 4.79900E+01 4.83000E+01 4.86150E+01 4.96000E+01 5.06700E+01 5.12000E+01 5.17000E+01 5.25000E+01 5.33800E+01 5.39000E+01 5.44100E+01 5.52000E+01 5.60000E+01 5.67200E+01 5.71200E+01 5.84000E+01 5.98000E+01 6.12000E+01 6.25100E+01 6.38000E+01 6.52300E+01 6.65000E+01 6.79000E+01 6.84000E+01 6.89300E+01 6.98000E+01 7.06100E+01 7.11000E+01 7.16400E+01 7.22000E+01 7.29200E+01 7.33340E+01 7.40000E+01 7.48000E+01 7.56000E+01 7.64000E+01 7.72000E+01 7.80000E+01 7.89000E+01 7.98000E+01 8.07000E+01 8.16000E+01 8.25000E+01 8.34000E+01 8.43000E+01 8.52000E+01 8.61000E+01 8.70000E+01 8.80000E+01 8.90000E+01 9.00000E+01 9.10000E+01 9.20000E+01 9.30000E+01 9.40000E+01 9.50000E+01 9.60000E+01 9.70000E+01 9.80000E+01 9.90000E+01 1.00000E+02 1.01200E+02 1.02400E+02 1.03600E+02 1.04800E+02 1.06000E+02 1.07200E+02 1.08400E+02 1.09600E+02 1.10800E+02 1.12000E+02 1.13500E+02 1.15000E+02 1.16500E+02 1.18000E+02 1.19500E+02 1.21000E+02 1.22500E+02 1.24000E+02 1.25500E+02 1.27000E+02 1.28500E+02 1.30000E+02 1.32000E+02 1.34000E+02 1.36000E+02 1.38000E+02 1.40000E+02 1.42000E+02 1.44000E+02 1.46000E+02 1.48000E+02 1.50000E+02 1.52000E+02 1.54000E+02 1.56000E+02 1.58100E+02 1.60100E+02 1.62100E+02 1.64100E+02 1.66100E+02 1.68100E+02 1.70100E+02 1.72100E+02 1.74100E+02 1.76100E+02 1.78100E+02 1.80100E+02 1.82100E+02 1.84100E+02 1.86100E+02 1.88100E+02 1.90100E+02 1.92100E+02 1.94100E+02 1.96100E+02 1.98100E+02 2.00100E+02 2.02100E+02 2.04100E+02 2.06100E+02 2.08100E+02 2.10100E+02 2.12100E+02 2.14100E+02 2.16100E+02 2.18100E+02 2.20100E+02 2.22100E+02 2.24100E+02 2.26100E+02 2.28100E+02 2.30100E+02 2.32100E+02 2.34100E+02 2.36100E+02 2.38100E+02 2.40100E+02 2.42100E+02 2.44100E+02 2.46100E+02 2.48100E+02 2.50100E+02 2.52100E+02 2.54100E+02 2.56100E+02 2.58100E+02 2.60100E+02 2.62100E+02 2.64100E+02 2.66100E+02 2.68100E+02 2.70100E+02 2.72100E+02 2.74100E+02 2.76100E+02 2.78100E+02 2.80100E+02 2.82100E+02 2.84100E+02 2.86100E+02 2.88100E+02 2.90100E+02 2.92100E+02 2.94100E+02 2.96100E+02 2.98100E+02 3.00100E+02 3.02100E+02 3.04100E+02 3.06100E+02 3.08100E+02 3.10100E+02 3.12100E+02 3.14100E+02 3.16100E+02 3.18100E+02 3.20100E+02 3.22100E+02 3.24100E+02 3.26100E+02 3.28100E+02 3.30100E+02 3.32100E+02 3.34100E+02 3.36100E+02 3.38100E+02 3.40100E+02 3.42100E+02 3.44100E+02 3.46100E+02 3.48100E+02 3.50100E+02 3.52100E+02 3.54100E+02 3.56100E+02 3.58100E+02 3.60100E+02 3.62100E+02 3.64100E+02 3.66100E+02 3.68100E+02 3.70100E+02 3.72100E+02 3.74100E+02 3.76100E+02 3.78100E+02 3.80100E+02 3.82100E+02 3.84100E+02 3.86100E+02 3.88100E+02 3.90100E+02 3.92100E+02 3.94100E+02 3.96100E+02 / end of beta grid 283.6 / temperature (K) 1.2650E-03 95 / frequency distribution: DELTA NI 0.0000E+00 7.3032E-01 2.0992E+00 3.2419E+00 3.8133E+00 3.8734E+00 3.4510E+00 2.8342E+00 2.3973E+00 2.2189E+00 2.2095E+00 2.3078E+00 2.4769E+00 2.6574E+00 2.8489E+00 3.0774E+00 3.3251E+00 3.6013E+00 3.9209E+00 4.2384E+00 4.5240E+00 4.8234E+00 5.1446E+00 5.4343E+00 5.6693E+00 5.8538E+00 6.0082E+00 6.1852E+00 6.4578E+00 6.8818E+00 7.4595E+00 8.1641E+00 8.9778E+00 9.8244E+00 1.0544E+01 1.1020E+01 1.1301E+01 1.1507E+01 1.1599E+01 1.1458E+01 1.1202E+01 1.0937E+01 1.0651E+01 1.0335E+01 1.0025E+01 9.6916E+00 9.3215E+00 9.0176E+00 8.7790E+00 8.4502E+00 8.0246E+00 7.6439E+00 7.3074E+00 6.9159E+00 6.5075E+00 6.1742E+00 5.8941E+00 5.5955E+00 5.2722E+00 4.9620E+00 4.6809E+00 4.4273E+00 4.2036E+00 4.0025E+00 3.7957E+00 3.5501E+00 3.2763E+00 2.9786E+00 2.6354E+00 2.2564E+00 1.9197E+00 1.6535E+00 1.4280E+00 1.2293E+00 1.0914E+00 9.9702E-01 9.0640E-01 8.2919E-01 7.7757E-01 7.3396E-01 6.9195E-01 6.6491E-01 6.4252E-01 6.1313E-01 5.9026E-01 5.7573E-01 5.5665E-01 5.3679E-01 5.2511E-01 5.1496E-01 5.0250E-01 4.9358E-01 4.8628E-01 4.7896E-01 4.7672E-01 1.5419E-02 2.4915E+00 5.4693E-01 / weights: TWT C TBETA 2 / discrete oscillators: ND 0.150 0.305 / Energies 1.4588E-01 2.9176E-01 / weights 500 0.05 / NKA DKA 1.4345E-01 1.4341E-01 1.4327E-01 1.4300E-01 1.4254E-01 1.4188E-01 1.4105E-01 1.4018E-01 1.3949E-01 1.3932E-01 1.4005E-01 1.4212E-01 1.4594E-01 1.5183E-01 1.6001E-01 1.7053E-01 1.8330E-01 1.9810E-01 2.1466E-01 2.3279E-01 2.5246E-01 2.7393E-01 2.9787E-01 3.2543E-01 3.5823E-01 3.9831E-01 4.4795E-01 5.0948E-01 5.8492E-01 6.7567E-01 7.8208E-01 9.0312E-01 1.0360E+00 1.1762E+00 1.3171E+00 1.4504E+00 1.5668E+00 1.6566E+00 1.7109E+00 1.7234E+00 1.6919E+00 1.6193E+00 1.5145E+00 1.3914E+00 1.2664E+00 1.1555E+00 1.0697E+00 1.0127E+00 9.8035E-01 9.6392E-01 9.5375E-01 9.4244E-01 9.2609E-01 9.0405E-01 8.7794E-01 8.5059E-01 8.2510E-01 8.0417E-01 7.8982E-01 7.8315E-01 7.8442E-01 7.9315E-01 8.0831E-01 8.2849E-01 8.5214E-01 8.7771E-01 9.0378E-01 9.2914E-01 9.5285E-01 9.7419E-01 9.9272E-01 1.0082E+00 1.0204E+00 1.0294E+00 1.0353E+00 1.0381E+00 1.0379E+00 1.0349E+00 1.0291E+00 1.0209E+00 1.0103E+00 9.9766E-01 9.8324E-01 9.6738E-01 9.5046E-01 9.3287E-01 9.1501E-01 8.9728E-01 8.8008E-01 8.6375E-01 8.4863E-01 8.3502E-01 8.2315E-01 8.1325E-01 8.0551E-01 8.0006E-01 7.9701E-01 7.9642E-01 7.9830E-01 8.0262E-01 8.0928E-01 8.1811E-01 8.2889E-01 8.4133E-01 8.5507E-01 8.6974E-01 8.8492E-01 9.0020E-01 9.1516E-01 9.2944E-01 9.4272E-01 9.5475E-01 9.6535E-01 9.7443E-01 9.8197E-01 9.8801E-01 9.9266E-01 9.9606E-01 9.9838E-01 9.9981E-01 1.0005E+00 1.0006E+00 1.0002E+00 9.9951E-01 9.9847E-01 9.9716E-01 9.9560E-01 9.9379E-01 9.9174E-01 9.8947E-01 9.8699E-01 9.8435E-01 9.8160E-01 9.7883E-01 9.7611E-01 9.7355E-01 9.7126E-01 9.6935E-01 9.6790E-01 9.6701E-01 9.6676E-01 9.6721E-01 9.6839E-01 9.7034E-01 9.7306E-01 9.7655E-01 9.8080E-01 9.8576E-01 9.9141E-01 9.9770E-01 1.0046E+00 1.0120E+00 1.0198E+00 1.0281E+00 1.0366E+00 1.0453E+00 1.0542E+00 1.0630E+00 1.0718E+00 1.0805E+00 1.0888E+00 1.0968E+00 1.1044E+00 1.1114E+00 1.1179E+00 1.1237E+00 1.1287E+00 1.1330E+00 1.1365E+00 1.1392E+00 1.1410E+00 1.1420E+00 1.1421E+00 1.1414E+00 1.1399E+00 1.1377E+00 1.1349E+00 1.1313E+00 1.1273E+00 1.1227E+00 1.1177E+00 1.1123E+00 1.1066E+00 1.1006E+00 1.0944E+00 1.0880E+00 1.0815E+00 1.0750E+00 1.0683E+00 1.0617E+00 1.0550E+00 1.0484E+00 1.0419E+00 1.0355E+00 1.0291E+00 1.0229E+00 1.0169E+00 1.0109E+00 1.0051E+00 9.9931E-01 9.9361E-01 9.8794E-01 9.8229E-01 9.7662E-01 9.7093E-01 9.6522E-01 9.5950E-01 9.5380E-01 9.4813E-01 9.4255E-01 9.3709E-01 9.3180E-01 9.2672E-01 9.2187E-01 9.1730E-01 9.1301E-01 9.0903E-01 9.0536E-01 9.0201E-01 8.9898E-01 8.9629E-01 8.9395E-01 8.9196E-01 8.9035E-01 8.8915E-01 8.8836E-01 8.8802E-01 8.8814E-01 8.8871E-01 8.8975E-01 8.9124E-01 8.9316E-01 8.9548E-01 8.9817E-01 9.0120E-01 9.0453E-01 9.0812E-01 9.1196E-01 9.1602E-01 9.2028E-01 9.2473E-01 9.2936E-01 9.3417E-01 9.3915E-01 9.4427E-01 9.4952E-01 9.5488E-01 9.6031E-01 9.6578E-01 9.7126E-01 9.7672E-01 9.8212E-01 9.8744E-01 9.9266E-01 9.9776E-01 1.0027E+00 1.0076E+00 1.0123E+00 1.0169E+00 1.0214E+00 1.0257E+00 1.0299E+00 1.0338E+00 1.0376E+00 1.0412E+00 1.0446E+00 1.0477E+00 1.0506E+00 1.0532E+00 1.0555E+00 1.0576E+00 1.0594E+00 1.0611E+00 1.0624E+00 1.0636E+00 1.0646E+00 1.0653E+00 1.0659E+00 1.0662E+00 1.0663E+00 1.0661E+00 1.0657E+00 1.0650E+00 1.0641E+00 1.0630E+00 1.0616E+00 1.0601E+00 1.0584E+00 1.0566E+00 1.0547E+00 1.0526E+00 1.0506E+00 1.0484E+00 1.0462E+00 1.0440E+00 1.0417E+00 1.0394E+00 1.0370E+00 1.0345E+00 1.0320E+00 1.0295E+00 1.0269E+00 1.0244E+00 1.0218E+00 1.0194E+00 1.0170E+00 1.0147E+00 1.0125E+00 1.0105E+00 1.0085E+00 1.0068E+00 1.0051E+00 1.0036E+00 1.0021E+00 1.0008E+00 9.9954E-01 9.9838E-01 9.9730E-01 9.9630E-01 9.9538E-01 9.9454E-01 9.9379E-01 9.9311E-01 9.9250E-01 9.9196E-01 9.9149E-01 9.9106E-01 9.9067E-01 9.9031E-01 9.8997E-01 9.8964E-01 9.8933E-01 9.8902E-01 9.8872E-01 9.8842E-01 9.8814E-01 9.8785E-01 9.8758E-01 9.8730E-01 9.8702E-01 9.8673E-01 9.8641E-01 9.8605E-01 9.8566E-01 9.8521E-01 9.8470E-01 9.8413E-01 9.8350E-01 9.8282E-01 9.8209E-01 9.8132E-01 9.8053E-01 9.7971E-01 9.7888E-01 9.7805E-01 9.7722E-01 9.7640E-01 9.7559E-01 9.7479E-01 9.7399E-01 9.7321E-01 9.7244E-01 9.7169E-01 9.7095E-01 9.7024E-01 9.6956E-01 9.6893E-01 9.6834E-01 9.6780E-01 9.6734E-01 9.6695E-01 9.6664E-01 9.6642E-01 9.6630E-01 9.6628E-01 9.6635E-01 9.6654E-01 9.6683E-01 9.6724E-01 9.6776E-01 9.6840E-01 9.6915E-01 9.7003E-01 9.7103E-01 9.7215E-01 9.7340E-01 9.7476E-01 9.7624E-01 9.7783E-01 9.7953E-01 9.8134E-01 9.8324E-01 9.8523E-01 9.8731E-01 9.8945E-01 9.9166E-01 9.9393E-01 9.9625E-01 9.9862E-01 1.0010E+00 1.0034E+00 1.0059E+00 1.0083E+00 1.0108E+00 1.0132E+00 1.0157E+00 1.0181E+00 1.0204E+00 1.0228E+00 1.0250E+00 1.0272E+00 1.0294E+00 1.0314E+00 1.0333E+00 1.0352E+00 1.0369E+00 1.0385E+00 1.0400E+00 1.0414E+00 1.0426E+00 1.0437E+00 1.0446E+00 1.0454E+00 1.0461E+00 1.0465E+00 1.0469E+00 1.0470E+00 1.0470E+00 1.0469E+00 1.0465E+00 1.0460E+00 1.0454E+00 1.0446E+00 1.0436E+00 1.0425E+00 1.0412E+00 1.0398E+00 1.0383E+00 1.0367E+00 1.0350E+00 1.0331E+00 1.0312E+00 1.0292E+00 1.0270E+00 1.0248E+00 1.0226E+00 1.0202E+00 1.0178E+00 1.0154E+00 1.0130E+00 1.0105E+00 1.0081E+00 1.0056E+00 1.0032E+00 1.0008E+00 9.9843E-01 9.9609E-01 9.9379E-01 9.9154E-01 9.8933E-01 9.8716E-01 9.8506E-01 9.8301E-01 9.8104E-01 9.7914E-01 9.7734E-01 9.7563E-01 9.7404E-01 9.7256E-01 9.7120E-01 9.6998E-01 9.6888E-01 9.6790E-01 9.6705E-01 9.6633E-01 9.6572E-01 9.6522E-01 9.6484E-01 9.6456E-01 9.6439E-01 9.6434E-01 9.6439E-01 9.6455E-01 9.6483E-01 9.6522E-01 9.6572E-01 9.6632E-01 9.6703E-01 9.6783E-01 9.6871E-01 9.6967E-01 9.7069E-01 9.7177E-01 9.7289E-01 9.7405E-01 9.7525E-01 9.7648E-01 9.7773E-01 9.7901E-01 9.8032E-01 / end of skappa 0.73194 / CFRAC ' D(D2O) ARCAB EVAL-JUN17 Marquez Damian ' ' DIST- ' '----ENDF/B-VIII.beta MATERIAL 11 ' '-----THERMAL NEUTRON SCATTERING DATA ' '------ENDF-6 FORMAT ' ' ' '******************************************************************' '* *' '* Temperatures = 283.6, 293.6, 300.0, *' '* 323.6, 350.0, 373.6, 400.0, *' '* 423.6, 450.0, 473.6, 500.0, *' '* 523.6, 550.0, 573.6, 600.0 K, 623.6 K *' '* *' '* Extrapolated temperature = 650.0 K *' '* *' '* This evaluation is based on the CAB Model for heavy water[1] *' '* in a liquid state, T < T-crit(D2O) = 643.8 K. The file (MF7) *' '* was generated using NJOY 99.396[1] with a patch (upcab). One *' '* temperature point at 650 K was added for backward *' '* compatibility with ENDF/B-VII.1 scripts. *' '* *' '* The CAB model is a further development of ENDF/B-VII (2006) *' '* and IKE, Stuttgart (2005) models for heavy water (n + D2O); *' '* vibrational spectrum decomposition is applied. The continuous *' '* spectrum is based on MD GROMACS Calculations[2] and diffusion *' '* coefficients measured by Yoshida[3] and Mills[4]. *' '* *' '* For n + H-2-in-D2O, Skold approximation was applied for *' '* coherent inelastic correction with partial structure factors *' '* validated against experimental data measured by Soper[5]. *' '* sig_coh(H-2)/sig_s(H-2) = 0.73194 . *' '* *' '* For oxygen in D2O, a new evaluation of the scattering kernel *' '* was prepared (free gas model is not applied). The scattering *' '* kernels for H-2-in-D2O and O-16-in-D2O were tested with *' '* criticality calculations in collaboration with D. Roubtsov *' '* from Canadian Nuclear Laboratories[6]. *' '* *' '* The evaluation was prepared by: *' '* *' '* J.I. Marquez Damian, F. Cantargi, and J.R. Granada *' '* Nuclear Data Group - Neutron Physics Department *' '* Centro Atomico Bariloche - Argentina (CAB): *' '* *' '* and *' '* *' '* D. Roubtsov *' '* Canadian Nuclear Laboratories (CNL) *' '* Chalk River, Canada *' '* *' '* References: *' '* [1] Ann. Nucl. Energy, 65, 280 (2014) *' '* http://dx.doi.org/10.1016/j.anucene.2013.11.014 *' '* [2] J. Chem. Phys. 139, 024504 (2013) *' '* http://dx.doi.org/10.1063/1.4812828 *' '* [3] J. Chem. Phys. 123, 164506 (2005) *' '* http://dx.doi.org/10.1063/1.2056542 *' '* [4] J. Phys. Chem. 77, 685 (1973) *' '* http://dx.doi.org/10.1021/j100624a025 *' '* [5] Chem. Phys. 258, 121 (2000) *' '* http://dx.doi.org/10.1016/S0301-0104(00)00179-8 *' '* [6] Ann. Nucl. Energy, 71, 206 (2014) *' '* http://dx.doi.org/10.1016/j.anucene.2014.03.024 *' '* *' '******************************************************************' ' ' / end leapr leapr 34 /NOUT 'O in D2O, CAB Model from molecular dynamics calculations'/ TITLE 1 2 200 / NTEMPR IPRINT IPHON 51 8016 0 0 2E-38 / MAT ZA ISABT ILOG 15.857511 3.7939 1 0 0 2 / AWR SPR NPR IEL NCOLD NSK 0 / NSS B7 AWS SPS MSS 396 396 1 / NALPHA NBETA LAT 6.37500E-08 2.55625E-07 5.75625E-07 6.37500E-07 2.55625E-06 5.75625E-06 1.02312E-05 1.59812E-05 2.30188E-05 3.13250E-05 4.09188E-05 5.17875E-05 6.39312E-05 7.73562E-05 9.20625E-05 1.08044E-04 1.25306E-04 1.43850E-04 1.63669E-04 1.84769E-04 2.07144E-04 2.30800E-04 2.55731E-04 2.81944E-04 3.09437E-04 3.38206E-04 3.68250E-04 3.99581E-04 4.32188E-04 4.66069E-04 5.01231E-04 5.37675E-04 5.75394E-04 6.14394E-04 6.54669E-04 6.96231E-04 7.39063E-04 7.83175E-04 8.28569E-04 8.75238E-04 9.23187E-04 9.72419E-04 1.02293E-03 1.07471E-03 1.12777E-03 1.18212E-03 1.23774E-03 1.29464E-03 1.35282E-03 1.41227E-03 1.47301E-03 1.53502E-03 1.59832E-03 1.66289E-03 1.72874E-03 1.79587E-03 1.86428E-03 1.93397E-03 2.00493E-03 2.07718E-03 2.15070E-03 2.22550E-03 2.30158E-03 2.37894E-03 2.45758E-03 2.53749E-03 2.61869E-03 2.70116E-03 2.78491E-03 2.86994E-03 2.95625E-03 3.04384E-03 3.13271E-03 3.22285E-03 3.31428E-03 3.40698E-03 3.50096E-03 3.59622E-03 3.69276E-03 3.79058E-03 3.88967E-03 3.99004E-03 4.09170E-03 4.19463E-03 4.29884E-03 4.40433E-03 4.51110E-03 4.61914E-03 4.72847E-03 4.83907E-03 4.95096E-03 5.06412E-03 5.17856E-03 5.29428E-03 5.41128E-03 5.52955E-03 5.64910E-03 5.76994E-03 5.89204E-03 6.01544E-03 6.14011E-03 6.26606E-03 6.39328E-03 6.52179E-03 6.65157E-03 6.78263E-03 6.91497E-03 7.04859E-03 7.18349E-03 7.31967E-03 7.45712E-03 7.59586E-03 7.73587E-03 7.87716E-03 8.01973E-03 8.16358E-03 8.30871E-03 8.45511E-03 8.60280E-03 8.75176E-03 8.90200E-03 9.05352E-03 9.20632E-03 9.36040E-03 9.51576E-03 9.67239E-03 9.83031E-03 9.98950E-03 1.01500E-02 1.03117E-02 1.04747E-02 1.06391E-02 1.08046E-02 1.09715E-02 1.11396E-02 1.13091E-02 1.14798E-02 1.16518E-02 1.18250E-02 1.19995E-02 1.21754E-02 1.23525E-02 1.25308E-02 1.27105E-02 1.28914E-02 1.30736E-02 1.32571E-02 1.34419E-02 1.36279E-02 1.38152E-02 1.40038E-02 1.41937E-02 1.43849E-02 1.45773E-02 1.47710E-02 1.49660E-02 1.51623E-02 1.53599E-02 1.56250E-02 1.62500E-02 1.71875E-02 1.87500E-02 2.03125E-02 2.18750E-02 2.34375E-02 2.50000E-02 2.65625E-02 2.81250E-02 2.96875E-02 3.12500E-02 3.28125E-02 3.43750E-02 3.62500E-02 3.81250E-02 4.06250E-02 4.31250E-02 4.56250E-02 4.87500E-02 5.18750E-02 5.50000E-02 5.87500E-02 6.25000E-02 6.75000E-02 7.25000E-02 7.75000E-02 8.31250E-02 8.93750E-02 9.62500E-02 1.03750E-01 1.11875E-01 1.21250E-01 1.30625E-01 1.41250E-01 1.55000E-01 1.69544E-01 1.80625E-01 1.94375E-01 2.11250E-01 2.29375E-01 2.48750E-01 2.70000E-01 2.90625E-01 3.12500E-01 3.39094E-01 3.75000E-01 4.10000E-01 4.45625E-01 4.75000E-01 5.06413E-01 5.50000E-01 5.93750E-01 6.37500E-01 6.75950E-01 7.31250E-01 7.87500E-01 8.45500E-01 9.00000E-01 9.56250E-01 1.01282E+00 1.07706E+00 1.13750E+00 1.18250E+00 1.26875E+00 1.35187E+00 1.43125E+00 1.51925E+00 1.60000E+00 1.68875E+00 1.77500E+00 1.85813E+00 1.93750E+00 2.02562E+00 2.09000E+00 2.15413E+00 2.25937E+00 2.32375E+00 2.42500E+00 2.53206E+00 2.59625E+00 2.66063E+00 2.76250E+00 2.87500E+00 2.93750E+00 3.03844E+00 3.10000E+00 3.20000E+00 3.28125E+00 3.40062E+00 3.45000E+00 3.54500E+00 3.65000E+00 3.73750E+00 3.82500E+00 3.90687E+00 3.98750E+00 4.07688E+00 4.15625E+00 4.24375E+00 4.30813E+00 4.41312E+00 4.47750E+00 4.55750E+00 4.74375E+00 5.00000E+00 5.25000E+00 5.56250E+00 5.87500E+00 6.25000E+00 6.56250E+00 7.06250E+00 7.53937E+00 7.87500E+00 8.25000E+00 8.75000E+00 9.18750E+00 9.62500E+00 1.01250E+01 1.06250E+01 1.10625E+01 1.15000E+01 1.19375E+01 1.24375E+01 1.30000E+01 1.36250E+01 1.41875E+01 1.48125E+01 1.53750E+01 1.59375E+01 1.65625E+01 1.72325E+01 1.77500E+01 1.83487E+01 1.88750E+01 1.94375E+01 2.00000E+01 2.05625E+01 2.11250E+01 2.16875E+01 2.22500E+01 2.28125E+01 2.33750E+01 2.39375E+01 2.45000E+01 2.50625E+01 2.56250E+01 2.61875E+01 2.67500E+01 2.73125E+01 2.78750E+01 2.84375E+01 2.90000E+01 2.95625E+01 3.01250E+01 3.06875E+01 3.12500E+01 3.18125E+01 3.23750E+01 3.29375E+01 3.35000E+01 3.40625E+01 3.46250E+01 3.51875E+01 3.57500E+01 3.63125E+01 3.68750E+01 3.73125E+01 3.77500E+01 3.81875E+01 3.86250E+01 3.90625E+01 3.95562E+01 4.01812E+01 4.08062E+01 4.14312E+01 4.20562E+01 4.26812E+01 4.33062E+01 4.39312E+01 4.45562E+01 4.51812E+01 4.58062E+01 4.64312E+01 4.70562E+01 4.76812E+01 4.83062E+01 4.89312E+01 4.95562E+01 5.01812E+01 5.08062E+01 5.14312E+01 5.20562E+01 5.26812E+01 5.33062E+01 5.39312E+01 5.45562E+01 5.51812E+01 5.58062E+01 5.64312E+01 5.70562E+01 5.76812E+01 5.83062E+01 5.89312E+01 5.95562E+01 6.01812E+01 6.08062E+01 6.14312E+01 6.20562E+01 6.33062E+01 6.45563E+01 6.58063E+01 6.70563E+01 6.83063E+01 6.95563E+01 7.08063E+01 7.20563E+01 7.33063E+01 7.45563E+01 7.58063E+01 7.70563E+01 7.83063E+01 7.95563E+01 8.08063E+01 8.20563E+01 8.33063E+01 8.45563E+01 8.58063E+01 8.70563E+01 8.83063E+01 8.95563E+01 9.08063E+01 9.20563E+01 9.33063E+01 9.45563E+01 9.58063E+01 9.70563E+01 9.83063E+01 / end of alpha grid 0.00000E+00 2.50000E-06 5.00000E-06 1.00000E-05 1.50000E-05 2.00000E-05 2.50000E-05 5.00000E-05 1.00000E-04 1.50000E-04 2.00000E-04 2.50000E-04 5.00000E-04 1.00000E-03 1.50000E-03 2.00000E-03 2.50000E-03 5.00000E-03 1.00000E-02 1.50000E-02 2.00000E-02 2.50000E-02 5.00000E-02 7.50000E-02 1.00000E-01 1.50000E-01 2.00000E-01 2.50000E-01 3.00000E-01 3.50000E-01 4.00000E-01 4.50000E-01 5.00000E-01 5.50000E-01 6.00000E-01 6.50000E-01 7.00000E-01 7.50000E-01 8.00000E-01 8.50000E-01 9.00000E-01 9.50000E-01 1.00000E+00 1.05000E+00 1.10000E+00 1.15000E+00 1.20000E+00 1.25000E+00 1.30000E+00 1.35000E+00 1.40000E+00 1.45000E+00 1.50000E+00 1.55000E+00 1.60000E+00 1.65000E+00 1.70000E+00 1.75000E+00 1.80000E+00 1.85000E+00 1.90000E+00 1.95000E+00 2.00000E+00 2.05000E+00 2.10000E+00 2.15000E+00 2.20000E+00 2.25000E+00 2.30000E+00 2.35000E+00 2.40000E+00 2.45000E+00 2.50000E+00 2.55000E+00 2.60000E+00 2.65000E+00 2.71270E+00 2.77000E+00 2.83000E+00 2.90000E+00 2.96000E+00 3.03000E+00 3.11000E+00 3.18000E+00 3.26000E+00 3.34000E+00 3.43000E+00 3.52000E+00 3.61000E+00 3.71000E+00 3.81000E+00 3.92000E+00 4.03000E+00 4.14000E+00 4.26000E+00 4.39000E+00 4.52000E+00 4.65000E+00 4.80000E+00 4.94000E+00 5.10000E+00 5.26000E+00 5.42550E+00 5.60000E+00 5.78000E+00 5.97000E+00 6.17000E+00 6.37000E+00 6.59000E+00 6.81000E+00 7.04000E+00 7.29000E+00 7.54000E+00 7.81000E+00 8.10300E+00 8.37000E+00 8.67000E+00 8.98000E+00 9.30000E+00 9.64000E+00 1.00000E+01 1.04000E+01 1.08152E+01 1.11600E+01 1.15700E+01 1.20000E+01 1.24600E+01 1.29800E+01 1.35280E+01 1.39400E+01 1.44800E+01 1.50300E+01 1.56200E+01 1.62051E+01 1.68000E+01 1.72330E+01 1.82000E+01 1.89200E+01 1.94000E+01 1.99500E+01 2.07000E+01 2.16300E+01 2.21000E+01 2.26600E+01 2.35000E+01 2.43080E+01 2.48000E+01 2.53400E+01 2.62000E+01 2.70200E+01 2.75000E+01 2.80500E+01 2.89000E+01 2.97300E+01 3.02000E+01 3.07600E+01 3.15000E+01 3.24100E+01 3.29000E+01 3.34400E+01 3.40000E+01 3.44660E+01 3.53000E+01 3.61500E+01 3.66000E+01 3.71800E+01 3.79000E+01 3.88000E+01 3.98900E+01 4.02000E+01 4.05130E+01 4.10000E+01 4.15400E+01 4.20000E+01 4.25700E+01 4.32000E+01 4.42000E+01 4.52800E+01 4.60000E+01 4.70000E+01 4.79900E+01 4.83000E+01 4.86150E+01 4.96000E+01 5.06700E+01 5.12000E+01 5.17000E+01 5.25000E+01 5.33800E+01 5.39000E+01 5.44100E+01 5.52000E+01 5.60000E+01 5.67200E+01 5.71200E+01 5.84000E+01 5.98000E+01 6.12000E+01 6.25100E+01 6.38000E+01 6.52300E+01 6.65000E+01 6.79000E+01 6.84000E+01 6.89300E+01 6.98000E+01 7.06100E+01 7.11000E+01 7.16400E+01 7.22000E+01 7.29200E+01 7.33340E+01 7.40000E+01 7.48000E+01 7.56000E+01 7.64000E+01 7.72000E+01 7.80000E+01 7.89000E+01 7.98000E+01 8.07000E+01 8.16000E+01 8.25000E+01 8.34000E+01 8.43000E+01 8.52000E+01 8.61000E+01 8.70000E+01 8.80000E+01 8.90000E+01 9.00000E+01 9.10000E+01 9.20000E+01 9.30000E+01 9.40000E+01 9.50000E+01 9.60000E+01 9.70000E+01 9.80000E+01 9.90000E+01 1.00000E+02 1.01200E+02 1.02400E+02 1.03600E+02 1.04800E+02 1.06000E+02 1.07200E+02 1.08400E+02 1.09600E+02 1.10800E+02 1.12000E+02 1.13500E+02 1.15000E+02 1.16500E+02 1.18000E+02 1.19500E+02 1.21000E+02 1.22500E+02 1.24000E+02 1.25500E+02 1.27000E+02 1.28500E+02 1.30000E+02 1.32000E+02 1.34000E+02 1.36000E+02 1.38000E+02 1.40000E+02 1.42000E+02 1.44000E+02 1.46000E+02 1.48000E+02 1.50000E+02 1.52000E+02 1.54000E+02 1.56000E+02 1.58100E+02 1.60100E+02 1.62100E+02 1.64100E+02 1.66100E+02 1.68100E+02 1.70100E+02 1.72100E+02 1.74100E+02 1.76100E+02 1.78100E+02 1.80100E+02 1.82100E+02 1.84100E+02 1.86100E+02 1.88100E+02 1.90100E+02 1.92100E+02 1.94100E+02 1.96100E+02 1.98100E+02 2.00100E+02 2.02100E+02 2.04100E+02 2.06100E+02 2.08100E+02 2.10100E+02 2.12100E+02 2.14100E+02 2.16100E+02 2.18100E+02 2.20100E+02 2.22100E+02 2.24100E+02 2.26100E+02 2.28100E+02 2.30100E+02 2.32100E+02 2.34100E+02 2.36100E+02 2.38100E+02 2.40100E+02 2.42100E+02 2.44100E+02 2.46100E+02 2.48100E+02 2.50100E+02 2.52100E+02 2.54100E+02 2.56100E+02 2.58100E+02 2.60100E+02 2.62100E+02 2.64100E+02 2.66100E+02 2.68100E+02 2.70100E+02 2.72100E+02 2.74100E+02 2.76100E+02 2.78100E+02 2.80100E+02 2.82100E+02 2.84100E+02 2.86100E+02 2.88100E+02 2.90100E+02 2.92100E+02 2.94100E+02 2.96100E+02 2.98100E+02 3.00100E+02 3.02100E+02 3.04100E+02 3.06100E+02 3.08100E+02 3.10100E+02 3.12100E+02 3.14100E+02 3.16100E+02 3.18100E+02 3.20100E+02 3.22100E+02 3.24100E+02 3.26100E+02 3.28100E+02 3.30100E+02 3.32100E+02 3.34100E+02 3.36100E+02 3.38100E+02 3.40100E+02 3.42100E+02 3.44100E+02 3.46100E+02 3.48100E+02 3.50100E+02 3.52100E+02 3.54100E+02 3.56100E+02 3.58100E+02 3.60100E+02 3.62100E+02 3.64100E+02 3.66100E+02 3.68100E+02 3.70100E+02 3.72100E+02 3.74100E+02 3.76100E+02 3.78100E+02 3.80100E+02 3.82100E+02 3.84100E+02 3.86100E+02 3.88100E+02 3.90100E+02 3.92100E+02 3.94100E+02 3.96100E+02 / end of beta grid 283.6 / temperature (K) 1.2650E-03 95 / frequency distribution: DELTA NI 0.0000E+00 5.7870E+00 1.7006E+01 2.7115E+01 3.2749E+01 3.3573E+01 2.9426E+01 2.3073E+01 1.8029E+01 1.5315E+01 1.4217E+01 1.4016E+01 1.4307E+01 1.4607E+01 1.4909E+01 1.5371E+01 1.5806E+01 1.6225E+01 1.6805E+01 1.7326E+01 1.7538E+01 1.7644E+01 1.7610E+01 1.7189E+01 1.6349E+01 1.5012E+01 1.3114E+01 1.0874E+01 8.8594E+00 7.2659E+00 6.0526E+00 5.2115E+00 4.6670E+00 4.2464E+00 3.9652E+00 3.7732E+00 3.5892E+00 3.4523E+00 3.3807E+00 3.2826E+00 3.1683E+00 3.0927E+00 2.9966E+00 2.8834E+00 2.8377E+00 2.7868E+00 2.6417E+00 2.5270E+00 2.4854E+00 2.3972E+00 2.2703E+00 2.1868E+00 2.0986E+00 1.9821E+00 1.9049E+00 1.8460E+00 1.7584E+00 1.6887E+00 1.6410E+00 1.5613E+00 1.4826E+00 1.4379E+00 1.3836E+00 1.3230E+00 1.2845E+00 1.2173E+00 1.1134E+00 1.0219E+00 9.1989E-01 7.7594E-01 6.5286E-01 5.7090E-01 4.8330E-01 4.0558E-01 3.6926E-01 3.3301E-01 2.8834E-01 2.7243E-01 2.5992E-01 2.2953E-01 2.1740E-01 2.1821E-01 1.9898E-01 1.8447E-01 1.8902E-01 1.7845E-01 1.6366E-01 1.6816E-01 1.6501E-01 1.5080E-01 1.5469E-01 1.5842E-01 1.4480E-01 1.4414E-01 1.5388E-01 1.2252E-01 2.4898E+00 7.6386E-01 / weights: TWT C TBETA 2 / discrete oscillators: ND 0.150 0.305 / Energies 3.7874E-02 7.5748E-02 / weights 500 0.05 / NKA DKA 4.2969E-02 4.3425E-02 4.4863E-02 4.7481E-02 5.1561E-02 5.7424E-02 6.5352E-02 7.5523E-02 8.7952E-02 1.0244E-01 1.1858E-01 1.3575E-01 1.5315E-01 1.6996E-01 1.8535E-01 1.9869E-01 2.0964E-01 2.1831E-01 2.2530E-01 2.3185E-01 2.3978E-01 2.5149E-01 2.6986E-01 2.9811E-01 3.3955E-01 3.9741E-01 4.7452E-01 5.7312E-01 6.9455E-01 8.3908E-01 1.0057E+00 1.1921E+00 1.3944E+00 1.6075E+00 1.8248E+00 2.0385E+00 2.2396E+00 2.4184E+00 2.5647E+00 2.6682E+00 2.7201E+00 2.7139E+00 2.6486E+00 2.5303E+00 2.3742E+00 2.2022E+00 2.0376E+00 1.8980E+00 1.7914E+00 1.7179E+00 1.6735E+00 1.6519E+00 1.6438E+00 1.6381E+00 1.6232E+00 1.5905E+00 1.5358E+00 1.4591E+00 1.3639E+00 1.2550E+00 1.1385E+00 1.0199E+00 9.0465E-01 7.9712E-01 7.0086E-01 6.1839E-01 5.5130E-01 5.0024E-01 4.6508E-01 4.4499E-01 4.3861E-01 4.4423E-01 4.5987E-01 4.8348E-01 5.1305E-01 5.4671E-01 5.8278E-01 6.1984E-01 6.5674E-01 6.9256E-01 7.2663E-01 7.5848E-01 7.8774E-01 8.1418E-01 8.3757E-01 8.5775E-01 8.7450E-01 8.8761E-01 8.9687E-01 9.0203E-01 9.0287E-01 8.9923E-01 8.9100E-01 8.7817E-01 8.6086E-01 8.3930E-01 8.1387E-01 7.8511E-01 7.5365E-01 7.2026E-01 6.8577E-01 6.5107E-01 6.1706E-01 5.8461E-01 5.5457E-01 5.2765E-01 5.0447E-01 4.8554E-01 4.7119E-01 4.6162E-01 4.5690E-01 4.5697E-01 4.6164E-01 4.7067E-01 4.8373E-01 5.0047E-01 5.2050E-01 5.4346E-01 5.6898E-01 5.9673E-01 6.2638E-01 6.5765E-01 6.9027E-01 7.2397E-01 7.5852E-01 7.9367E-01 8.2916E-01 8.6476E-01 9.0021E-01 9.3526E-01 9.6969E-01 1.0033E+00 1.0358E+00 1.0670E+00 1.0969E+00 1.1253E+00 1.1522E+00 1.1774E+00 1.2010E+00 1.2229E+00 1.2431E+00 1.2617E+00 1.2786E+00 1.2939E+00 1.3074E+00 1.3193E+00 1.3293E+00 1.3376E+00 1.3441E+00 1.3488E+00 1.3516E+00 1.3526E+00 1.3518E+00 1.3493E+00 1.3453E+00 1.3398E+00 1.3330E+00 1.3250E+00 1.3161E+00 1.3065E+00 1.2963E+00 1.2857E+00 1.2749E+00 1.2640E+00 1.2531E+00 1.2423E+00 1.2318E+00 1.2215E+00 1.2116E+00 1.2021E+00 1.1929E+00 1.1843E+00 1.1760E+00 1.1683E+00 1.1610E+00 1.1542E+00 1.1479E+00 1.1419E+00 1.1363E+00 1.1309E+00 1.1257E+00 1.1205E+00 1.1153E+00 1.1099E+00 1.1043E+00 1.0983E+00 1.0919E+00 1.0849E+00 1.0775E+00 1.0694E+00 1.0609E+00 1.0518E+00 1.0422E+00 1.0321E+00 1.0216E+00 1.0108E+00 9.9965E-01 9.8822E-01 9.7658E-01 9.6477E-01 9.5283E-01 9.4084E-01 9.2887E-01 9.1700E-01 9.0533E-01 8.9396E-01 8.8300E-01 8.7258E-01 8.6280E-01 8.5376E-01 8.4555E-01 8.3825E-01 8.3191E-01 8.2654E-01 8.2216E-01 8.1875E-01 8.1627E-01 8.1469E-01 8.1394E-01 8.1396E-01 8.1469E-01 8.1605E-01 8.1799E-01 8.2044E-01 8.2333E-01 8.2661E-01 8.3022E-01 8.3408E-01 8.3814E-01 8.4233E-01 8.4658E-01 8.5082E-01 8.5500E-01 8.5905E-01 8.6293E-01 8.6660E-01 8.7003E-01 8.7320E-01 8.7612E-01 8.7879E-01 8.8124E-01 8.8349E-01 8.8560E-01 8.8760E-01 8.8955E-01 8.9151E-01 8.9353E-01 8.9568E-01 8.9801E-01 9.0057E-01 9.0344E-01 9.0665E-01 9.1026E-01 9.1431E-01 9.1884E-01 9.2388E-01 9.2946E-01 9.3560E-01 9.4229E-01 9.4955E-01 9.5736E-01 9.6570E-01 9.7454E-01 9.8384E-01 9.9356E-01 1.0036E+00 1.0140E+00 1.0246E+00 1.0353E+00 1.0461E+00 1.0569E+00 1.0675E+00 1.0779E+00 1.0881E+00 1.0979E+00 1.1072E+00 1.1160E+00 1.1242E+00 1.1318E+00 1.1388E+00 1.1450E+00 1.1505E+00 1.1553E+00 1.1593E+00 1.1626E+00 1.1652E+00 1.1670E+00 1.1680E+00 1.1684E+00 1.1681E+00 1.1671E+00 1.1655E+00 1.1633E+00 1.1605E+00 1.1572E+00 1.1535E+00 1.1494E+00 1.1449E+00 1.1402E+00 1.1352E+00 1.1301E+00 1.1248E+00 1.1195E+00 1.1141E+00 1.1088E+00 1.1035E+00 1.0982E+00 1.0930E+00 1.0879E+00 1.0829E+00 1.0780E+00 1.0731E+00 1.0683E+00 1.0636E+00 1.0589E+00 1.0542E+00 1.0496E+00 1.0449E+00 1.0403E+00 1.0356E+00 1.0308E+00 1.0260E+00 1.0211E+00 1.0161E+00 1.0110E+00 1.0057E+00 1.0003E+00 9.9484E-01 9.8921E-01 9.8347E-01 9.7764E-01 9.7173E-01 9.6577E-01 9.5979E-01 9.5382E-01 9.4790E-01 9.4204E-01 9.3630E-01 9.3070E-01 9.2528E-01 9.2007E-01 9.1509E-01 9.1038E-01 9.0595E-01 9.0183E-01 8.9803E-01 8.9458E-01 8.9149E-01 8.8877E-01 8.8643E-01 8.8448E-01 8.8292E-01 8.8177E-01 8.8102E-01 8.8066E-01 8.8071E-01 8.8114E-01 8.8195E-01 8.8312E-01 8.8463E-01 8.8647E-01 8.8860E-01 8.9101E-01 8.9368E-01 8.9657E-01 8.9967E-01 9.0294E-01 9.0638E-01 9.0997E-01 9.1367E-01 9.1748E-01 9.2138E-01 9.2535E-01 9.2937E-01 9.3343E-01 9.3750E-01 9.4157E-01 9.4562E-01 9.4965E-01 9.5364E-01 9.5758E-01 9.6148E-01 9.6534E-01 9.6917E-01 9.7297E-01 9.7677E-01 9.8057E-01 9.8439E-01 9.8823E-01 9.9212E-01 9.9604E-01 9.9999E-01 1.0040E+00 1.0080E+00 1.0121E+00 1.0161E+00 1.0202E+00 1.0242E+00 1.0282E+00 1.0322E+00 1.0362E+00 1.0401E+00 1.0440E+00 1.0479E+00 1.0517E+00 1.0555E+00 1.0592E+00 1.0628E+00 1.0664E+00 1.0698E+00 1.0730E+00 1.0761E+00 1.0790E+00 1.0817E+00 1.0841E+00 1.0864E+00 1.0884E+00 1.0901E+00 1.0916E+00 1.0928E+00 1.0938E+00 1.0945E+00 1.0949E+00 1.0950E+00 1.0948E+00 1.0944E+00 1.0936E+00 1.0926E+00 1.0913E+00 1.0897E+00 1.0878E+00 1.0858E+00 1.0834E+00 1.0809E+00 1.0782E+00 1.0753E+00 1.0723E+00 1.0691E+00 1.0658E+00 1.0624E+00 1.0589E+00 1.0553E+00 1.0517E+00 1.0479E+00 1.0441E+00 1.0402E+00 1.0363E+00 1.0323E+00 1.0283E+00 1.0243E+00 1.0204E+00 1.0165E+00 1.0126E+00 1.0087E+00 1.0049E+00 1.0012E+00 9.9754E-01 9.9391E-01 9.9033E-01 9.8679E-01 9.8330E-01 9.7985E-01 9.7644E-01 9.7307E-01 9.6976E-01 9.6651E-01 9.6332E-01 9.6020E-01 9.5717E-01 9.5423E-01 9.5139E-01 9.4866E-01 9.4604E-01 9.4354E-01 9.4116E-01 9.3892E-01 9.3680E-01 9.3482E-01 9.3299E-01 9.3131E-01 9.2977E-01 9.2840E-01 9.2719E-01 9.2616E-01 9.2530E-01 9.2462E-01 9.2413E-01 9.2383E-01 9.2373E-01 9.2383E-01 9.2413E-01 9.2465E-01 9.2536E-01 9.2628E-01 9.2741E-01 9.2874E-01 9.3025E-01 9.3196E-01 9.3383E-01 9.3588E-01 / end of skappa 1.0 / CFRAC ' O(D2O) ARCAB EVAL-JUN17 Marquez Damian ' ' DIST- ' '----ENDF/B-VIII.beta MATERIAL 51 ' '-----THERMAL NEUTRON SCATTERING DATA ' '------ENDF-6 FORMAT ' ' ' '******************************************************************' '* *' '* Temperatures = 283.6, 293.6, 300.0, *' '* 323.6, 350.0, 373.6, 400.0, *' '* 423.6, 450.0, 473.6, 500.0, *' '* 523.6, 550.0, 573.6, 600.0 K, 623.6 K *' '* *' '* Extrapolated temperature = 650.0 K *' '* *' '* This evaluation is based on the CAB Model for heavy water[1] *' '* in a liquid state, T < T-crit(D2O) = 643.8 K. The file (MF7) *' '* was generated using NJOY 99.396[1] with a patch (upcab). One *' '* temperature point at 650 K was added for backward *' '* compatibility with ENDF/B-VII.1 scripts. *' '* *' '* The CAB model is a further development of ENDF/B-VII (2006) *' '* and IKE, Stuttgart (2005) models for heavy water (n + D2O); *' '* vibrational spectrum decomposition is applied. For oxygen *' '* (O-16) in D2O, a new evaluation of the scattering kernel was *' '* prepared (free gas model is not applied). The continuous *' '* spectrum is based on MD GROMACS Calculations[2] and diffusion *' '* coefficients measured by Yoshida[3] and Mills[4]. *' '* *' '* For n + O-16-in-D2O, Skold approximation was applied for *' '* coherent inelastic correction with partial structure factors *' '* validated against experimental data measured by Soper[5]. *' '* sig_coh(O-16)/sig_s(O-16) = 1.0 . *' '* *' '* The scattering kernels for H-2-in-D2O and O-16-in-D2O were *' '* tested with criticality calculations in collaboration with *' '* D. Roubtsov from Canadian Nuclear Laboratories[6]. *' '* *' '* The evaluation was prepared by: *' '* *' '* J.I. Marquez Damian, F. Cantargi, and J.R. Granada *' '* Nuclear Data Group - Neutron Physics Department *' '* Centro Atomico Bariloche - Argentina (CAB): *' '* *' '* and *' '* *' '* D. Roubtsov *' '* Canadian Nuclear Laboratories (CNL) *' '* Chalk River, Canada *' '* *' '* References: *' '* [1] Ann. Nucl. Energy, 65, 280 (2014) *' '* http://dx.doi.org/10.1016/j.anucene.2013.11.014 *' '* [2] J. Chem. Phys. 139, 024504 (2013) *' '* http://dx.doi.org/10.1063/1.4812828 *' '* [3] J. Chem. Phys. 123, 164506 (2005) *' '* http://dx.doi.org/10.1063/1.2056542 *' '* [4] J. Phys. Chem. 77, 685 (1973) *' '* http://dx.doi.org/10.1021/j100624a025 *' '* [5] Chem. Phys. 258, 121 (2000) *' '* http://dx.doi.org/10.1016/S0301-0104(00)00179-8 *' '* [6] Ann. Nucl. Energy, 71, 206 (2014) *' '* http://dx.doi.org/10.1016/j.anucene.2014.03.024 *' '* *' '******************************************************************' ' ' / end leapr stop