***************************************************** * AMBER Bond Angle and Dihedral Parameter Optimiser * * * * v3.0.0 * * * * Written by: * * Robin Betz (2011) * * Ross Walker (2004) * * The Walker Molecular Dynamics Lab * * University of California, San Diego * * La Jolla, California, 92092 * * USA * ***************************************************** ************************************************************************************* Execution started at: | Thu Apr 9 12:16:43 2020 | | Random seed = 1586452603 Reading job control file: job.fit.in Job Control: Read a total of 25 lines from job_control file. 19 options set. Reading prmtop file : 5_mem_ring.prmtop Prmtop (info): Successfully read in saved parameter information Prmtop (unique): Found 16 unique bonds. Prmtop (unique): Found 25 unique angles. Prmtop (unique): Found 35 unique dihedrals. Prmtop (unique): Found 36 unique dihedral terms. Reading mdcrd file: cft_all_structures.mdcrd Reading mdcrd file : cft_all_structures.mdcrd Coordinate file passed format check Reading energy file or directory : sorted_ene.dat --------------------------------------------------------------------- | OPTIONS SUMMARY | | --------------- | | Summary of Run Type Options: | | Run Mode = FIT, Minimiser = GENETIC | | Function to be Fit = SUM_SQUARES_AMBER_STANDARD | | | | Terms to be fit: | | UNIQUE_BONDS = 16, UNIQUE ANGLES = 25, UNIQUE DIHEDRALS = 35 | | NBONDS = 21, NANGLES = 31, NDIHEDRALS = 43 | | Total dimensions of fit = 27 | | | | Sample structures for least squares fit = 137 | | | | | | Energy Correction Term (K) = -625469.50194700 | | | | OPTIMIZATIONS = 50 | | MAX GENERATIONS = 10000 | | MUTATION RATE = 0.10 | | | | Estimate Memory Usage (per cpu): | | Coordinate info will be read from disk as required. | | OPTION STORAGE = 97 bytes | | PRMTOP STORAGE = 770546 bytes | | COORDINATE STORAGE = 77856 bytes | | GA ARRAY STORAGE = 10800 bytes | | | | TOTAL ESTIMATED MEMORY USAGE = 859299 bytes | | | --------------------------------------------------------------------- WARNING: cd-cc-ss-cc dihedral is missing 9 data points in the range 0.0000 to 3.1416 radians. WARNING: os-n2-cf-c dihedral is missing 9 data points in the range 0.0000 to 3.1416 radians. WARNING: Insufficient dihedral information in sample structures. Your settings require at least 10 samples with data at least every 0.314 radians (18.00 degrees). Either 1) Add the missing input data or 2) Set DIHEDRAL_SPAN to a smaller value or 3) Set BOUNDS_CHECK to warn (not recommended). Please read the help and/or documentation. ------------------------------- INITIAL PARAMETERS -------------------------------- Parameters for force field equation: AMBER_STANDARD: (* means parameter is NOT constant during fit) K = -625469.501947 kcal/mol (cc-h4) Kr = 403.9000 kcal/(mol A)^2, r_eq = 1.0820 A (nh-hn) Kr = 529.5000 kcal/(mol A)^2, r_eq = 1.0120 A (c3-h1) Kr = 375.9000 kcal/(mol A)^2, r_eq = 1.0970 A (n -hn) Kr = 527.3000 kcal/(mol A)^2, r_eq = 1.0130 A (cc-ss) Kr = 232.0000 kcal/(mol A)^2, r_eq = 1.7560 A (cc-cd) Kr = 416.1000 kcal/(mol A)^2, r_eq = 1.3730 A (cc-nd) Kr = 450.7000 kcal/(mol A)^2, r_eq = 1.3170 A (cc-nh) Kr = 363.5000 kcal/(mol A)^2, r_eq = 1.3730 A (nd-cd) Kr = 369.1000 kcal/(mol A)^2, r_eq = 1.3690 A (cd-cf) Kr = 309.8000 kcal/(mol A)^2, r_eq = 1.4540 A (cf-n2) Kr = 507.0000 kcal/(mol A)^2, r_eq = 1.2870 A (cf-c ) Kr = 280.4000 kcal/(mol A)^2, r_eq = 1.4820 A (n2-os) Kr = 185.0000 kcal/(mol A)^2, r_eq = 1.4010 A (os-c3) Kr = 284.8000 kcal/(mol A)^2, r_eq = 1.4320 A (c -o ) Kr = 652.6000 kcal/(mol A)^2, r_eq = 1.2180 A (c -n ) Kr = 356.2000 kcal/(mol A)^2, r_eq = 1.3790 A (ss-cc-h4) Kt = 42.5000 kcal/(mol rad)^2, th_eq = 119.9701 deg (cc-nh-hn) Kt = 49.3000 kcal/(mol rad)^2, th_eq = 115.6300 deg (cd-cc-h4) Kt = 47.8000 kcal/(mol rad)^2, th_eq = 128.4801 deg (os-c3-h1) Kt = 62.4000 kcal/(mol rad)^2, th_eq = 109.7800 deg (h1-c3-h1) Kt = 38.8000 kcal/(mol rad)^2, th_eq = 108.4600 deg (c -n -hn) Kt = 48.7000 kcal/(mol rad)^2, th_eq = 117.5501 deg (hn-nh-hn) Kt = 39.5000 kcal/(mol rad)^2, th_eq = 115.1200 deg (hn-n -hn) Kt = 39.0000 kcal/(mol rad)^2, th_eq = 117.9501 deg (cc-ss-cc) Kt = 78.0000 kcal/(mol rad)^2, th_eq = 90.2400 deg (cc-cd-nd) Kt = 91.1000 kcal/(mol rad)^2, th_eq = 111.6500 deg (cc-cd-cf) Kt = 65.8000 kcal/(mol rad)^2, th_eq = 128.0501 deg (ss-cc-cd) Kt = 66.9000 kcal/(mol rad)^2, th_eq = 111.5500 deg (ss-cc-nd) Kt = 83.3000 kcal/(mol rad)^2, th_eq = 114.5100 deg (ss-cc-nh) Kt = 80.1000 kcal/(mol rad)^2, th_eq = 121.8101 deg (cc-nd-cd) Kt = 73.9000 kcal/(mol rad)^2, th_eq = 105.4900 deg (nd-cc-nh) Kt = 111.7000 kcal/(mol rad)^2, th_eq = 120.6501 deg (nd-cd-cf) Kt = 84.8000 kcal/(mol rad)^2, th_eq = 121.1001 deg (cd-cf-n2) Kt = 86.9000 kcal/(mol rad)^2, th_eq = 120.9601 deg (cd-cf-c ) Kt = 66.1000 kcal/(mol rad)^2, th_eq = 117.8201 deg (cf-n2-os) Kt = 89.1000 kcal/(mol rad)^2, th_eq = 112.7900 deg (cf-c -o ) Kt = 86.3000 kcal/(mol rad)^2, th_eq = 123.2001 deg (cf-c -n ) Kt = 85.7000 kcal/(mol rad)^2, th_eq = 115.2200 deg (n2-cf-c ) Kt = 88.2000 kcal/(mol rad)^2, th_eq = 114.4100 deg (n2-os-c3) Kt = 85.1000 kcal/(mol rad)^2, th_eq = 109.2300 deg (o -c -n ) Kt = 113.8000 kcal/(mol rad)^2, th_eq = 123.0501 deg (ss-cc-nh-hn) Kp = 1.0500 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (h4-cc-ss-cc)*Kp = 1.1000 kcal/mol, *Np = 2.0000, *Phase = 180.0001 Deg (nd-cc-nh-hn) Kp = 1.0500 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (h4-cc-cd-nd) Kp = 4.0000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (h4-cc-cd-cf) Kp = 4.0000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (cf-c -n -hn) Kp = 2.5000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (n2-os-c3-h1) Kp = 0.3833 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (o -c -n -hn) Kp = 2.0000 kcal/mol, Np = 1.0000, Phase = 0.0000 Deg (o -c -n -hn) Kp = 2.5000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (ss-cc-h4-cd) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (cc-hn-nh-hn) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (c -hn-n -hn) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (cc-ss-cc-nd) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (cc-ss-cc-nh)*Kp = 1.1000 kcal/mol, *Np = 2.0000, *Phase = 180.0001 Deg (cc-cd-nd-cc) Kp = 4.7500 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (cc-cd-cf-n2)*Kp = 1.0000 kcal/mol, *Np = 2.0000, *Phase = 180.0001 Deg (cc-cd-cf-c )*Kp = 1.0000 kcal/mol, *Np = 2.0000, *Phase = 180.0001 Deg (ss-cc-cd-nd) Kp = 4.0000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ss-cc-cd-cf) Kp = 4.0000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ss-cc-nd-cd) Kp = 4.7500 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (cd-cc-ss-cc)*Kp = 1.1000 kcal/mol, *Np = 2.0000, *Phase = 180.0001 Deg (cc-nd-cd-cf) Kp = 4.7500 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (nd-cd-cf-n2)*Kp = 1.0000 kcal/mol, *Np = 2.0000, *Phase = 180.0001 Deg (nd-cd-cf-c )*Kp = 1.0000 kcal/mol, *Np = 2.0000, *Phase = 180.0001 Deg (cd-nd-cc-nh) Kp = 4.7500 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (cd-cf-n2-os)*Kp = 0.8000 kcal/mol, *Np = 2.0000, *Phase = 180.0001 Deg (cd-cf-c -o ) Kp = 2.1750 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (cd-cf-c -n ) Kp = 2.1750 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (cf-n2-os-c3) Kp = 3.0000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (n2-cf-c -o ) Kp = 2.1750 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (n2-cf-c -n ) Kp = 2.1750 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (os-n2-cf-c )*Kp = 0.8000 kcal/mol, *Np = 2.0000, *Phase = 180.0001 Deg IMP (nd-nh-cc-ss) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (cc-cf-cd-nd) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (c -cd-cf-n2) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (cf-n -c -o ) Kp = 10.5000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg ----------------------------------------------------------------------------------- Sum of squares for initial parameters = 17591.7943470905 kcal^2/mol^2 R^2 value for initial parameters = 0.982648 Calculated energy with initial parameters for structure 1 = -625510.297824 KCal/mol Actual energy for structure 1 should be = -625506.211214 KCal/mol --------------------------GENETIC ALGORITHM MINIMISATION --------------------------- Minimising function SUM_SQUARES_AMBER_STANDARD, using the GENETIC ALGORITHM Running SIMPLEX REFINEMENT every 5 converged gen, then break for 5 ------------------------------------------------------------------------------------- GENERATIONS_TO_CONVERGE = 20 MAX_GENERATIONS = 10000 CONV_LIMIT = 1.00E+01 OPTIMIZATIONS = 50 PARENT_PERCENT = 0.25 SEARCH_SPACE = -1.00 MAX_GENERATIONS = 10000 ------------------------------------ CONVERGENCE ------------------------------------ Gen 0: Best= 46137.50693 Mean= 7.9823e+05 Elapsed= 0/3 Gen 1: Best= 21876.71026 Mean= 2.888e+05 Elapsed= 1/3 Gen 2: Best= 21876.71026 Mean= 1.4174e+05 Elapsed= 2/3 Gen 3: Best= 21876.71026 Mean= 1.0781e+05 Conv= 1/20 Gen 4: Best= 21876.71026 Mean= 1.1939e+05 Conv= 2/20 Gen 5: Best= 21876.71026 Mean= 89290 Conv= 3/20 Gen 6: Best= 20253.28211 Mean= 61971 Conv= 0/20 Gen 7: Best= 20253.28211 Mean= 58957 Conv= 1/20 Gen 8: Best= 20253.28211 Mean= 62573 Conv= 2/20 Gen 9: Best= 20253.28211 Mean= 50326 Conv= 3/20 Gen 10: Best= 19826.83835 Mean= 58509 Conv= 0/20 Gen 11: Best= 18566.67813 Mean= 72343 Conv= 0/20 Gen 12: Best= 18566.67813 Mean= 54811 Conv= 1/20 Gen 13: Best= 17510.78806 Mean= 44031 Conv= 0/20 Gen 14: Best= 17510.78806 Mean= 48184 Conv= 1/20 Gen 15: Best= 17510.78806 Mean= 40038 Conv= 2/20 Gen 16: Best= 17510.78806 Mean= 39922 Conv= 3/20 Gen 17: Best= 17510.78806 Mean= 37026 Conv= 4/20 Gen 18: Best= 17151.87847 Mean= 61845 Conv= 0/20 Gen 19: Best= 17151.87847 Mean= 46886 Conv= 1/20 Gen 20: Best= 16867.45522 Mean= 58351 Conv= 0/20 Gen 21: Best= 16867.45522 Mean= 54574 Conv= 1/20 Gen 22: Best= 16867.45522 Mean= 61408 Conv= 2/20 Gen 23: Best= 16867.45522 Mean= 38660 Conv= 3/20 Gen 24: Best= 16867.45522 Mean= 37308 Conv= 4/20 Gen 25: Best= 16867.45522 Mean= 34069 Conv= 5/20 Gen 26: Best= 16243.42885 Mean= 29190 Conv= 0/20 Gen 27: Best= 16243.42885 Mean= 33622 Conv= 1/20 Gen 28: Best= 16243.42885 Mean= 32386 Conv= 2/20 Gen 29: Best= 16243.42885 Mean= 31788 Conv= 3/20 Gen 30: Best= 16243.42885 Mean= 34086 Conv= 4/20 Gen 31: Best= 16243.42885 Mean= 27973 Conv= 5/20 Gen 32: Best= 16243.42885 Mean= 26347 Conv= 6/20 Gen 33: Best= 15958.99012 Mean= 28563 Conv= 0/20 Gen 34: Best= 15958.99012 Mean= 27311 Conv= 1/20 Gen 35: Best= 15958.99012 Mean= 28656 Conv= 2/20 Gen 36: Best= 15958.99012 Mean= 27801 Conv= 3/20 Gen 37: Best= 15958.99012 Mean= 28140 Conv= 4/20 Gen 38: Best= 15958.99012 Mean= 33718 Conv= 5/20 Gen 39: Best= 15958.99012 Mean= 26775 Conv= 6/20 Gen 40: Best= 15777.99523 Mean= 29375 Conv= 0/20 Gen 41: Best= 15777.99523 Mean= 30348 Conv= 1/20 Gen 42: Best= 15777.99523 Mean= 31264 Conv= 2/20 Gen 43: Best= 15777.99523 Mean= 31293 Conv= 3/20 Gen 44: Best= 15777.99523 Mean= 36227 Conv= 4/20 Gen 45: Best= 15777.99523 Mean= 28329 Conv= 5/20 Gen 46: Best= 15777.99523 Mean= 29612 Conv= 6/20 Gen 47: Best= 15713.51230 Mean= 30018 Conv= 0/20 Gen 48: Best= 15713.51230 Mean= 27987 Conv= 1/20 Gen 49: Best= 15713.51230 Mean= 29271 Conv= 2/20 Gen 50: Best= 15713.51230 Mean= 27168 Conv= 3/20 Gen 51: Best= 15713.51230 Mean= 28693 Conv= 4/20 Gen 52: Best= 15713.51230 Mean= 31872 Conv= 5/20 Gen 53: Best= 15713.51230 Mean= 28992 Conv= 6/20 Gen 54: Best= 15713.51230 Mean= 26375 Conv= 7/20 Gen 55: Best= 15713.51230 Mean= 25894 Conv= 8/20 Gen 56: Best= 15713.51230 Mean= 37278 Conv= 9/20 Gen 57: Best= 15713.51230 Mean= 32113 Conv= 10/20 Gen 58: Best= 15713.51230 Mean= 36378 Conv= 11/20 Gen 59: Best= 15713.51230 Mean= 27416 Conv= 12/20 Gen 60: Best= 15713.51230 Mean= 31313 Conv= 13/20 Gen 61: Best= 15377.33688 Mean= 36482 Conv= 0/20 Gen 62: Best= 15377.33688 Mean= 47170 Conv= 1/20 Gen 63: Best= 15377.33688 Mean= 34748 Conv= 2/20 Gen 64: Best= 15377.33688 Mean= 30228 Conv= 3/20 Gen 65: Best= 15377.33688 Mean= 40022 Conv= 4/20 Gen 66: Best= 15377.33688 Mean= 25764 Conv= 5/20 Gen 67: Best= 15377.33688 Mean= 29968 Conv= 6/20 Gen 68: Best= 15377.33688 Mean= 30002 Conv= 7/20 Gen 69: Best= 15377.33688 Mean= 44325 Conv= 8/20 Gen 70: Best= 15377.33688 Mean= 32719 Conv= 9/20 Gen 71: Best= 15377.33688 Mean= 38949 Conv= 10/20 Gen 72: Best= 15377.33688 Mean= 37541 Conv= 11/20 Gen 73: Best= 15377.33688 Mean= 40784 Conv= 12/20 Gen 74: Best= 15377.33688 Mean= 43746 Conv= 13/20 Gen 75: Best= 15326.72662 Mean= 32709 Conv= 0/20 Gen 76: Best= 15326.72662 Mean= 37077 Conv= 1/20 Gen 77: Best= 15326.72662 Mean= 44845 Conv= 2/20 Gen 78: Best= 15326.72662 Mean= 34588 Conv= 3/20 Gen 79: Best= 15326.72662 Mean= 32861 Conv= 4/20 Gen 80: Best= 15326.72662 Mean= 34281 Conv= 5/20 Gen 81: Best= 15326.72662 Mean= 42521 Conv= 6/20 Gen 82: Best= 15326.72662 Mean= 40583 Conv= 7/20 Gen 83: Best= 15326.72662 Mean= 34871 Conv= 8/20 Gen 84: Best= 15326.72662 Mean= 31809 Conv= 9/20 Gen 85: Best= 15326.72662 Mean= 37564 Conv= 10/20 Gen 86: Best= 15326.72662 Mean= 47019 Conv= 11/20 Gen 87: Best= 15326.72662 Mean= 36020 Conv= 12/20 Gen 88: Best= 15326.72662 Mean= 41324 Conv= 13/20 Gen 89: Best= 15326.72662 Mean= 36949 Conv= 14/20 Gen 90: Best= 15326.72662 Mean= 39310 Conv= 15/20 Gen 91: Best= 15326.72662 Mean= 39163 Conv= 16/20 Gen 92: Best= 15326.72662 Mean= 39595 Conv= 17/20 Gen 93: Best= 15326.72662 Mean= 49098 Conv= 18/20 Gen 94: Best= 15326.72662 Mean= 35165 Conv= 19/20 Gen 95: Best= 15326.72662 Mean= 52760 Conv= 20/20 | Took 96 generations to converge. ------------------------------- FINAL PARAMETERS --------------------------------- Parameters for force field equation: AMBER_STANDARD: (* means parameter is NOT constant during fit) K = -625469.501947 kcal/mol (cc-h4) Kr = 403.9000 kcal/(mol A)^2, r_eq = 1.0820 A (nh-hn) Kr = 529.5000 kcal/(mol A)^2, r_eq = 1.0120 A (c3-h1) Kr = 375.9000 kcal/(mol A)^2, r_eq = 1.0970 A (n -hn) Kr = 527.3000 kcal/(mol A)^2, r_eq = 1.0130 A (cc-ss) Kr = 232.0000 kcal/(mol A)^2, r_eq = 1.7560 A (cc-cd) Kr = 416.1000 kcal/(mol A)^2, r_eq = 1.3730 A (cc-nd) Kr = 450.7000 kcal/(mol A)^2, r_eq = 1.3170 A (cc-nh) Kr = 363.5000 kcal/(mol A)^2, r_eq = 1.3730 A (nd-cd) Kr = 369.1000 kcal/(mol A)^2, r_eq = 1.3690 A (cd-cf) Kr = 309.8000 kcal/(mol A)^2, r_eq = 1.4540 A (cf-n2) Kr = 507.0000 kcal/(mol A)^2, r_eq = 1.2870 A (cf-c ) Kr = 280.4000 kcal/(mol A)^2, r_eq = 1.4820 A (n2-os) Kr = 185.0000 kcal/(mol A)^2, r_eq = 1.4010 A (os-c3) Kr = 284.8000 kcal/(mol A)^2, r_eq = 1.4320 A (c -o ) Kr = 652.6000 kcal/(mol A)^2, r_eq = 1.2180 A (c -n ) Kr = 356.2000 kcal/(mol A)^2, r_eq = 1.3790 A (ss-cc-h4) Kt = 42.5000 kcal/(mol rad)^2, th_eq = 119.9701 deg (cc-nh-hn) Kt = 49.3000 kcal/(mol rad)^2, th_eq = 115.6300 deg (cd-cc-h4) Kt = 47.8000 kcal/(mol rad)^2, th_eq = 128.4801 deg (os-c3-h1) Kt = 62.4000 kcal/(mol rad)^2, th_eq = 109.7800 deg (h1-c3-h1) Kt = 38.8000 kcal/(mol rad)^2, th_eq = 108.4600 deg (c -n -hn) Kt = 48.7000 kcal/(mol rad)^2, th_eq = 117.5501 deg (hn-nh-hn) Kt = 39.5000 kcal/(mol rad)^2, th_eq = 115.1200 deg (hn-n -hn) Kt = 39.0000 kcal/(mol rad)^2, th_eq = 117.9501 deg (cc-ss-cc) Kt = 78.0000 kcal/(mol rad)^2, th_eq = 90.2400 deg (cc-cd-nd) Kt = 91.1000 kcal/(mol rad)^2, th_eq = 111.6500 deg (cc-cd-cf) Kt = 65.8000 kcal/(mol rad)^2, th_eq = 128.0501 deg (ss-cc-cd) Kt = 66.9000 kcal/(mol rad)^2, th_eq = 111.5500 deg (ss-cc-nd) Kt = 83.3000 kcal/(mol rad)^2, th_eq = 114.5100 deg (ss-cc-nh) Kt = 80.1000 kcal/(mol rad)^2, th_eq = 121.8101 deg (cc-nd-cd) Kt = 73.9000 kcal/(mol rad)^2, th_eq = 105.4900 deg (nd-cc-nh) Kt = 111.7000 kcal/(mol rad)^2, th_eq = 120.6501 deg (nd-cd-cf) Kt = 84.8000 kcal/(mol rad)^2, th_eq = 121.1001 deg (cd-cf-n2) Kt = 86.9000 kcal/(mol rad)^2, th_eq = 120.9601 deg (cd-cf-c ) Kt = 66.1000 kcal/(mol rad)^2, th_eq = 117.8201 deg (cf-n2-os) Kt = 89.1000 kcal/(mol rad)^2, th_eq = 112.7900 deg (cf-c -o ) Kt = 86.3000 kcal/(mol rad)^2, th_eq = 123.2001 deg (cf-c -n ) Kt = 85.7000 kcal/(mol rad)^2, th_eq = 115.2200 deg (n2-cf-c ) Kt = 88.2000 kcal/(mol rad)^2, th_eq = 114.4100 deg (n2-os-c3) Kt = 85.1000 kcal/(mol rad)^2, th_eq = 109.2300 deg (o -c -n ) Kt = 113.8000 kcal/(mol rad)^2, th_eq = 123.0501 deg (ss-cc-nh-hn) Kp = 1.0500 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (h4-cc-ss-cc)*Kp = 5.9757 kcal/mol, *Np = 2.2354, *Phase = -63.4458 Deg (nd-cc-nh-hn) Kp = 1.0500 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (h4-cc-cd-nd) Kp = 4.0000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (h4-cc-cd-cf) Kp = 4.0000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (cf-c -n -hn) Kp = 2.5000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (n2-os-c3-h1) Kp = 0.3833 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (o -c -n -hn) Kp = 2.0000 kcal/mol, Np = 1.0000, Phase = 0.0000 Deg (o -c -n -hn) Kp = 2.5000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (ss-cc-h4-cd) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (cc-hn-nh-hn) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (c -hn-n -hn) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (cc-ss-cc-nd) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (cc-ss-cc-nh)*Kp = 13.9573 kcal/mol, *Np = 1.7224, *Phase = 91.9632 Deg (cc-cd-nd-cc) Kp = 4.7500 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (cc-cd-cf-n2)*Kp = 3.3235 kcal/mol, *Np = 0.9714, *Phase = 168.7722 Deg (cc-cd-cf-c )*Kp = 5.7000 kcal/mol, *Np = -1.0965, *Phase = 168.9440 Deg (ss-cc-cd-nd) Kp = 4.0000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ss-cc-cd-cf) Kp = 4.0000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ss-cc-nd-cd) Kp = 4.7500 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (cd-cc-ss-cc)*Kp = 7.4697 kcal/mol, *Np = -1.1034, *Phase = 51.0380 Deg (cc-nd-cd-cf) Kp = 4.7500 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (nd-cd-cf-n2)*Kp = 3.4064 kcal/mol, *Np = 2.7129, *Phase = 67.1905 Deg (nd-cd-cf-c )*Kp = 5.9328 kcal/mol, *Np = -0.2240, *Phase = -15.9371 Deg (cd-nd-cc-nh) Kp = 4.7500 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (cd-cf-n2-os)*Kp = -18.2517 kcal/mol, *Np = 1.0794, *Phase = 76.9342 Deg (cd-cf-c -o ) Kp = 2.1750 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (cd-cf-c -n ) Kp = 2.1750 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (cf-n2-os-c3) Kp = 3.0000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (n2-cf-c -o ) Kp = 2.1750 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (n2-cf-c -n ) Kp = 2.1750 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (os-n2-cf-c )*Kp = -17.0828 kcal/mol, *Np = 0.2261, *Phase = 43.9569 Deg IMP (nd-nh-cc-ss) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (cc-cf-cd-nd) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (c -cd-cf-n2) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (cf-n -c -o ) Kp = 10.5000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg ---------------------------------------------------------------------------------- | Called the fitness function 34713 times. Function value with fitted parameters = 15326.7266, R^2 = 0.9805 Calculated energy with fitted parameters for structure 1 = -42.1348 KCal/mol * Saving energy file with 137 structures to fit_output_ene.dat2 * Result passed angle validity check. * Result passed bond validity check. | Program Execution Completed at: Thu Apr 9 12:18:51 2020 | Elapsed Time = 128.00 seconds *************************************************************************************