From 49d509029ffc0d8e94331ccc76df0748a39613cf Mon Sep 17 00:00:00 2001 From: Vitor Hideyoshi Date: Fri, 26 Nov 2021 13:14:59 +0000 Subject: [PATCH] Dice Processes This commit creates and fixes the Dice process: NVT.ter, NPT.ter, NPT.eq Signed-off-by: Vitor Hideyoshi --- .control.in.swp | Bin 12288 -> 0 bytes DPpack/Dice.py | 527 ------------ DPpack/Misc.py | 40 +- DPpack/MolHandling.py | 6 + DPpack/SetGlobals.py | 162 ++-- control.in | 9 +- diceplayer.py | 71 +- ghosts.in | 6 - lps.in | 4 - new_cyclo.xyz | 1602 ------------------------------------ new_cyclo.xyz.new | 1602 ------------------------------------ new_cyclo.xyz.new2 | 1782 ----------------------------------------- othercontrol.in | 11 - phb.pot | 51 -- run.log | 108 +-- run.log.backup | 32 +- test4.py | 64 -- 17 files changed, 272 insertions(+), 5805 deletions(-) delete mode 100644 .control.in.swp delete mode 100644 DPpack/Dice.py delete mode 100644 ghosts.in delete mode 100644 lps.in delete mode 100644 new_cyclo.xyz delete mode 100644 new_cyclo.xyz.new delete mode 100644 new_cyclo.xyz.new2 delete mode 100644 othercontrol.in delete mode 100644 phb.pot delete mode 100644 test4.py diff --git a/.control.in.swp b/.control.in.swp deleted file mode 100644 index cef465e8d7959097d29e0ab400b862602829943b..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 12288 zcmeI2v2N5b7{|XNF#-i7HbiLWyCm0^!q5Rx2{9CPpof6T=L<<7u}$J@n*mth6?gzv zUVtZHXJ%((;sy9Sq(Wji=0pETKRchl&vx?LqIi}}9~?xx<88sUE>ceKK6!TUq3G)( zh0ZhE4a+Nar<e_VNI;9@r|v< zrTO>5te^oJSZ-k9pO0=|INF+|NhsXhxEWo&a63OeE=(*O<701eOp z4bT7$&;Sk401d2|fhs%Bs%S4dIGn_4k&m<)vKif1i?%Hl&YIhWH>%E1<%*e9 zFa88$XT6lIIu6M+NfI%w&m4kn1W9zOZ+Ai~^USnJB;(zkNK9?Ru4$NrNZTe0$rSs} zaqeA2RX(f~1}FXWys)hgp|Mi+(49uSB?cMYPZ#SvhPtek UTAiNdOM~jZHjRc|f1kFOUynkAdH?_b diff --git a/DPpack/Dice.py b/DPpack/Dice.py deleted file mode 100644 index b2aac92..0000000 --- a/DPpack/Dice.py +++ /dev/null @@ -1,527 +0,0 @@ -import sys, os, time -import subprocess - -from copy import deepcopy - -from numpy import random - -from DPpack.PTable import * -from DPpack.SetGlobals import * -from DPpack.Misc import * - -####################################### functions ###################################### - -def make_inputs(cycle, proc): - - step_dir = "step{:02d}".format(cycle) - proc_dir = "p{:02d}".format(proc) - path = step_dir + os.sep + proc_dir - - num = time.time() ## Take the decimal places 7 to 12 of the - num = (num - int(num)) * 1e6 ## time in seconds as a floating point - num = int((num - int(num)) * 1e6) ## to make an integer in the range 1-1e6 - random.seed( (os.getpid() * num) % (max_seed + 1) ) - - if not dice['randominit']: - xyzfile = dice['outname'] + ".xyz.last-" + "p{:02d}".format(proc) - make_init_file(path, xyzfile) - - if len(dice['nstep']) == 2: ## Means NVT simulation - - make_nvt_ter(path) - make_nvt_eq(path) - - elif len(dice['nstep']) == 3: ## Means NPT simulation - - if dice['randominit']: - make_nvt_ter(path) - else: - dice['dens'] = new_density(proc) - - make_npt_ter(path) - make_npt_eq(path) - - else: - sys.exit("Error: bad number of entries for 'nstep'") - - make_potential(path) - - return - - -def make_nvt_ter(path): - - file = path + os.sep + "NVT.ter" - try: - fh = open(file, "w") - except: - sys.exit("Error: cannot open file {}".format(file)) - - fh.write("title = {} - NVT Thermalization\n".format(dice['title'])) - fh.write("ncores = {}\n".format(dice['ncores'])) - fh.write("ljname = {}\n".format(dice['ljname'])) - fh.write("outname = {}\n".format(dice['outname'])) - - string = " ".join(str(x) for x in dice['nmol']) - fh.write("nmol = {}\n".format(string)) - - fh.write("dens = {}\n".format(dice['dens'])) - fh.write("temp = {}\n".format(dice['temp'])) - - if dice['randominit']: - fh.write("init = yes\n") - fh.write("nstep = {}\n".format(dice['nstep'][0])) - else: - fh.write("init = yesreadxyz\n") - fh.write("nstep = {}\n".format(player['altsteps'])) - - fh.write("vstep = 0\n") - fh.write("mstop = 1\n") - fh.write("accum = no\n") - fh.write("iprint = 1\n") - fh.write("isave = 0\n") - fh.write("irdf = 0\n") - - seed = int(1e6 * random.random()) - fh.write("seed = {}\n".format(seed)) - - fh.close() - - return - - -def make_nvt_eq(path): - - file = path + os.sep + "NVT.eq" - try: - fh = open(file, "w") - except: - sys.exit("Error: cannot open file {}".format(file)) - - fh.write("title = {} - NVT Production\n".format(dice['title'])) - fh.write("ncores = {}\n".format(dice['ncores'])) - fh.write("ljname = {}\n".format(dice['ljname'])) - fh.write("outname = {}\n".format(dice['outname'])) - - string = " ".join(str(x) for x in dice['nmol']) - fh.write("nmol = {}\n".format(string)) - - fh.write("dens = {}\n".format(dice['dens'])) - fh.write("temp = {}\n".format(dice['temp'])) - fh.write("init = no\n") - fh.write("nstep = {}\n".format(dice['nstep'][1])) - fh.write("vstep = 0\n") - fh.write("mstop = 1\n") - fh.write("accum = no\n") - fh.write("iprint = 1\n") - fh.write("isave = {}\n".format(dice['isave'])) - fh.write("irdf = {}\n".format(10 * player['nprocs'])) - - seed = int(1e6 * random.random()) - fh.write("seed = {}\n".format(seed)) - - fh.close() - - return - - -def make_npt_ter(path): - - file = path + os.sep + "NPT.ter" - try: - fh = open(file, "w") - except: - sys.exit("Error: cannot open file {}".format(file)) - - fh.write("title = {} - NPT Thermalization\n".format(dice['title'])) - fh.write("ncores = {}\n".format(dice['ncores'])) - fh.write("ljname = {}\n".format(dice['ljname'])) - fh.write("outname = {}\n".format(dice['outname'])) - - string = " ".join(str(x) for x in dice['nmol']) - fh.write("nmol = {}\n".format(string)) - - fh.write("press = {}\n".format(dice['press'])) - fh.write("temp = {}\n".format(dice['temp'])) - - if dice['randominit']: - fh.write("init = no\n") ## Because there will be a previous NVT simulation - fh.write("vstep = {}\n".format(int(dice['nstep'][1] / 5))) - else: - fh.write("init = yesreadxyz\n") - fh.write("dens = {:<8.4f}\n".format(dice['dens'])) - fh.write("vstep = {}\n".format(int(player['altsteps'] / 5))) - - fh.write("nstep = 5\n") - fh.write("mstop = 1\n") - fh.write("accum = no\n") - fh.write("iprint = 1\n") - fh.write("isave = 0\n") - fh.write("irdf = 0\n") - - seed = int(1e6 * random.random()) - fh.write("seed = {}\n".format(seed)) - - fh.close() - - return - - -def make_npt_eq(path): - - file = path + os.sep + "NPT.eq" - try: - fh = open(file, "w") - except: - sys.exit("Error: cannot open file {}".format(file)) - - fh.write("title = {} - NPT Production\n".format(dice['title'])) - fh.write("ncores = {}\n".format(dice['ncores'])) - fh.write("ljname = {}\n".format(dice['ljname'])) - fh.write("outname = {}\n".format(dice['outname'])) - - string = " ".join(str(x) for x in dice['nmol']) - fh.write("nmol = {}\n".format(string)) - - fh.write("press = {}\n".format(dice['press'])) - fh.write("temp = {}\n".format(dice['temp'])) - - fh.write("nstep = 5\n") - - fh.write("vstep = {}\n".format(int(dice['nstep'][2] / 5))) - fh.write("init = no\n") - fh.write("mstop = 1\n") - fh.write("accum = no\n") - fh.write("iprint = 1\n") - fh.write("isave = {}\n".format(dice['isave'])) - fh.write("irdf = {}\n".format(10 * player['nprocs'])) - - seed = int(1e6 * random.random()) - fh.write("seed = {}\n".format(seed)) - - fh.close() - - return - - -def make_init_file(path, file): - - if not os.path.isfile(file): - sys.exit("Error: cannot find the xyz file {} in main directory".format(file)) - try: - with open(file) as fh: - xyzfile = fh.readlines() - except: - sys.exit("Error: cannot open file {}".format(file)) - - nsites_mm = 0 - for i in range(1, len(dice['nmol'])): - nsites_mm += dice['nmol'][i] * len(molecules[i]) - - nsites_mm *= -1 ## Become an index to count from the end of xyzfile (list) - xyzfile = xyzfile[nsites_mm :] ## Only the MM atoms of the last configuration remains - - file = path + os.sep + dice['outname'] + ".xy" - - try: - fh = open(file, "w") - except: - sys.exit("Error: cannot open file {}".format(file)) - - for atom in molecules[0]: - fh.write("{:>10.6f} {:>10.6f} {:>10.6f}\n".format(atom['rx'], atom['ry'], - atom['rz'])) - - for ghost in ghost_atoms: - fh.write("{:>10.6f} {:>10.6f} {:>10.6f}\n".format(ghost['rx'], ghost['ry'], - ghost['rz'])) - - for lps in lp_atoms: - fh.write("{:>10.6f} {:>10.6f} {:>10.6f}\n".format(lps['rx'], lps['ry'], - lps['rz'])) - - for line in xyzfile: - atom = line.split() - rx = float(atom[1]) - ry = float(atom[2]) - rz = float(atom[3]) - fh.write("{:>10.5f} {:>10.5f} {:>10.5f}\n".format(rx, ry, rz)) - - fh.write("$end") - - fh.close() - - return - - -def make_potential(path): - - fstr = "{:<3d} {:>3d} {:>10.5f} {:>10.5f} {:>10.5f} {:>10.6f} {:>9.5f} {:>7.4f}\n" - - file = path + os.sep + dice['ljname'] - try: - fh = open(file, "w") - except: - sys.exit("Error: cannot open file {}".format(file)) - - fh.write("{}\n".format(dice['combrule'])) - fh.write("{}\n".format(len(dice['nmol']))) - - nsites_qm = len(molecules[0]) + len(ghost_atoms) + len(lp_atoms) - - ## Print the sites of the QM molecule - fh.write("{}\n".format(nsites_qm)) - for atom in molecules[0]: - fh.write(fstr.format(atom['lbl'], atom['na'], atom['rx'], atom['ry'], atom['rz'], - atom['chg'], atom['eps'], atom['sig'])) - - ghost_label = molecules[0][-1]['lbl'] + 1 - for ghost in ghost_atoms: - fh.write(fstr.format(ghost_label, ghost_number, ghost['rx'], ghost['ry'], - ghost['rz'], ghost['chg'], 0, 0)) - - ghost_label += 1 - for lp in lp_atoms: - fh.write(fstr.format(ghost_label, ghost_number, lp['rx'], lp['ry'], lp['rz'], - lp['chg'], 0, 0)) - - ## Print the sites of the other molecules - for mol in molecules[1:]: - fh.write("{}\n".format(len(mol))) - for atom in mol: - fh.write(fstr.format(atom['lbl'], atom['na'], atom['rx'], atom['ry'], - atom['rz'], atom['chg'], atom['eps'], atom['sig'])) - - return - - -def make_proc_dir(cycle, proc): - - step_dir = "step{:02d}".format(cycle) - proc_dir = "p{:02d}".format(proc) - path = step_dir + os.sep + proc_dir - try: - os.makedirs(path) - except: - sys.exit("Error: cannot make directory {}".format(path)) - - return - - - -def run_dice(cycle, proc, fh): - - step_dir = "step{:02d}".format(cycle) - proc_dir = "p{:02d}".format(proc) - path = step_dir + os.sep + proc_dir - working_dir = os.getcwd() - os.chdir(path) - - fh.write("Simulation process {} initiated with pid {}\n".format(proc_dir, os.getpid())) - - if len(dice['nstep']) == 2: ## Means NVT simulation - - ## NVT thermalization - string = "(from " + ("random" if dice['randominit'] else "previous") + " configuration)" - fh.write("p{:02d}> NVT thermalization initiated {} on {}\n".format(proc, string, - date_time())) - - infh = open("NVT.ter") - outfh = open("NVT.ter.out", "w") - - exit_status = subprocess.call(dice['progname'], stdin=infh, stdout=outfh) - infh.close() - outfh.close() - - if os.getppid() == 1: ## Parent process is dead - sys.exit() - - if exit_status != 0: - sys.exit("Dice process p{:02d} did not exit properly".format(proc)) - else: - outfh = open("NVT.ter.out") ## Open again to seek the normal end flag - flag = outfh.readlines()[dice_flag_line].strip() - outfh.close() - if flag != dice_end_flag: - sys.exit("Dice process p{:02d} did not exit properly".format(proc)) - - ## NVT production - fh.write("p{:02d}> NVT production initiated on {}\n".format(proc, date_time())) - - infh = open("NVT.eq") - outfh = open("NVT.eq.out", "w") - - exit_status = subprocess.call(dice['progname'], stdin=infh, stdout=outfh) - infh.close() - outfh.close() - - if os.getppid() == 1: ## Parent process is dead - sys.exit() - - if exit_status != 0: - sys.exit("Dice process p{:02d} did not exit properly".format(proc)) - else: - outfh = open("NVT.eq.out") ## Open again to seek the normal end flag - flag = outfh.readlines()[dice_flag_line].strip() - outfh.close() - if flag != dice_end_flag: - sys.exit("Dice process p{:02d} did not exit properly".format(proc)) - - fh.write("p{:02d}> ----- NVT production finished on {}\n".format(proc, - date_time())) - - elif len(dice['nstep']) == 3: ## Means NPT simulation - - ## NVT thermalization if randominit - if dice['randominit']: - string = "(from random configuration)" - fh.write("p{:02d}> NVT thermalization initiated {} on {}\n".format(proc, - string, date_time())) - infh = open("NVT.ter") - outfh = open("NVT.ter.out", "w") - - exit_status = subprocess.call(dice['progname'], stdin=infh, stdout=outfh) - infh.close() - outfh.close() - - if os.getppid() == 1: ## Parent process is dead - sys.exit() - - if exit_status != 0: - sys.exit("Dice process p{:02d} did not exit properly".format(proc)) - else: - outfh = open("NVT.ter.out") ## Open again to seek the normal end flag - flag = outfh.readlines()[dice_flag_line].strip() - outfh.close() - if flag != dice_end_flag: - sys.exit("Dice process p{:02d} did not exit properly".format(proc)) - - ## NPT thermalization - string = (" (from previous configuration) " if not dice['randominit'] else " ") - fh.write("p{:02d}> NPT thermalization initiated{}on {}\n".format(proc, string, - date_time())) - infh = open("NPT.ter") - outfh = open("NPT.ter.out", "w") - - exit_status = subprocess.call(dice['progname'], stdin=infh, stdout=outfh) - infh.close() - outfh.close() - - if os.getppid() == 1: ## Parent process is dead - sys.exit() - - if exit_status != 0: - sys.exit("Dice process p{:02d} did not exit properly".format(proc)) - else: - outfh = open("NPT.ter.out") ## Open again to seek the normal end flag - flag = outfh.readlines()[dice_flag_line].strip() - outfh.close() - if flag != dice_end_flag: - sys.exit("Dice process p{:02d} did not exit properly".format(proc)) - - ## NPT production - fh.write("p{:02d}> NPT production initiated on {}\n".format(proc, date_time())) - - infh = open("NPT.eq") - outfh = open("NPT.eq.out", "w") - - exit_status = subprocess.call(dice['progname'], stdin=infh, stdout=outfh) - infh.close() - outfh.close() - - if os.getppid() == 1: ## Parent process is dead - sys.exit() - - if exit_status != 0: - sys.exit("Dice process p{:02d} did not exit properly".format(proc)) - else: - outfh = open("NPT.eq.out") ## Open again to seek the normal end flag - flag = outfh.readlines()[dice_flag_line].strip() - outfh.close() - if flag != dice_end_flag: - sys.exit("Dice process p{:02d} did not exit properly".format(proc)) - - fh.write("p{:02d}> ----- NPT production finished on {}\n".format(proc, - date_time())) - - os.chdir(working_dir) - - return - - - -def print_last_config(cycle, proc): - - step_dir = "step{:02d}".format(cycle) - proc_dir = "p{:02d}".format(proc) - path = step_dir + os.sep + proc_dir - file = path + os.sep + dice['outname'] + ".xyz" - if not os.path.isfile(file): - sys.exit("Error: cannot find the xyz file {}".format(file)) - try: - with open(file) as fh: - xyzfile = fh.readlines() - except: - sys.exit("Error: cannot open file {}".format(file)) - - nsites = ( len(molecules[0]) + len(ghost_atoms) + len(lp_atoms) ) * dice['nmol'][0] - for i in range(1, len(dice['nmol'])): - nsites += dice['nmol'][i] * len(molecules[i]) - - nsites += 2 ## To include the comment line and the number of atoms (xyz file format) - - nsites *= -1 ## Become an index to count from the end of xyzfile (list) - xyzfile = xyzfile[nsites :] ## Take the last configuration - - - file = dice['outname'] + ".xyz.last-" + proc_dir - fh = open(file, "w") - for line in xyzfile: - fh.write(line) - - fh.close() - - return - - - -def new_density(proc): - - file = dice['outname'] + ".xyz.last-" + "p{:02d}".format(proc) - if not os.path.isfile(file): - sys.exit("Error: cannot find the xyz file {} in main directory".format(file)) - try: - with open(file) as fh: - xyzfile = fh.readlines() - except: - sys.exit("Error: cannot open file {}".format(file)) - - box = xyzfile[1].split() - volume = float(box[-3]) * float(box[-2]) * float(box[-1]) - - total_mass = 0 - for i in range(len(molecules)): - mol_mass = 0 - for atom in molecules[i]: - mol_mass += atom['mass'] - total_mass += mol_mass * dice['nmol'][i] - - density = (total_mass / volume) * umaAng3_to_gcm3 - - return density - - - -def simulation_process(cycle, proc, logfh): - - try: - make_proc_dir(cycle, proc) - make_inputs(cycle, proc) - run_dice(cycle, proc, logfh) - except Exception as err: - sys.exit(err) - - return - - - diff --git a/DPpack/Misc.py b/DPpack/Misc.py index 77a67fa..06c7e1e 100644 --- a/DPpack/Misc.py +++ b/DPpack/Misc.py @@ -1,4 +1,5 @@ import os, sys, time +from posixpath import sep import shutil, gzip ####################################### functions ###################################### @@ -33,31 +34,34 @@ def compress_files_1mb(path): return +def make_simulation_dir(): + + sim_dir = "simfiles" + if os.path.exists(sim_dir): + sys.exit("Error: a file or a directory {} already exists, move or delete de simfiles directory to continue.".format(sim_dir)) + try: + os.makedirs(sim_dir) + except: + sys.exit("Error: cannot make directory {}".format(sim_dir)) def make_step_dir(cycle): + sim_dir = "simfiles" step_dir = "step{:02d}".format(cycle) - if os.path.exists(step_dir): + path = sim_dir + os.sep + step_dir + if os.path.exists(path): sys.exit("Error: a file or directory {} already exists".format(step_dir)) - try: - os.makedirs(step_dir) - except: - sys.exit("Error: cannot make directory {}".format(step_dir)) - - return - - - -def make_qm_dir(cycle): - - step_dir = "step{:02d}".format(cycle) - path = step_dir + os.sep + "qm" try: os.makedirs(path) except: - sys.exit("Error: cannot make directory {}".format(path)) - - return - + sys.exit("Error: cannot make directory {}".format(step_dir)) +def make_qm_dir(cycle): + sim_dir = "simfiles" + step_dir = "step{:02d}".format(cycle) + path = sim_dir + os.sep + step_dir + os.sep + "qm" + try: + os.makedirs(path) + except: + sys.exit("Error: cannot make directory {}".format(path)) \ No newline at end of file diff --git a/DPpack/MolHandling.py b/DPpack/MolHandling.py index b5570ce..5b4584b 100644 --- a/DPpack/MolHandling.py +++ b/DPpack/MolHandling.py @@ -375,16 +375,22 @@ class Molecule: evals, evecs = self.principal_axes() if round(linalg.det(evecs)) == -1: + evecs[0,2] *= -1 evecs[1,2] *= -1 evecs[2,2] *= -1 + if round(linalg.det(evecs)) != 1: + sys.exit("Error: could not make a rotation matrix while adopting the standard orientation") rot_matrix = evecs.T + for atom in self.atom: + position = np.array([ atom.rx, atom.ry, atom.rz ]) new_position = np.matmul(rot_matrix, position.T).T + atom.rx = new_position[0] atom.ry = new_position[1] atom.rz = new_position[2] diff --git a/DPpack/SetGlobals.py b/DPpack/SetGlobals.py index 2271bba..faf337b 100644 --- a/DPpack/SetGlobals.py +++ b/DPpack/SetGlobals.py @@ -1,3 +1,4 @@ +import setproctitle import os, sys import shutil import textwrap @@ -19,11 +20,11 @@ umaAng3_to_gcm3 = 1.6605 ## Conversion between uma/Ang3 to g/cm3 max_seed = 4294967295 ## Maximum allowed value for a seed (numpy) - class Internal: def __init__(self, infile, outfile): + self.cyc = 1 self.infile = infile self.outfile = outfile @@ -51,7 +52,6 @@ class Internal: ## Dice: self.combrule = None - self.randominit = True def read_keywords(self): @@ -126,6 +126,10 @@ class Internal: elif key in ('ljname', 'outname', 'progname'): setattr(self.dice, key, value[0]) + + elif key == 'randominit': + if value in ('always','first'): + setattr(self.dice,key,value) elif key in ('ncores', 'isave'): err = "Error: expected a positive integer for keyword {} in file {}".format(key, self.infile) @@ -414,6 +418,9 @@ class Internal: if not nsites.isdigit(): sys.exit("Error: expected an integer in line {} of file {}".format(line, self.dice.ljname)) + if molname is None: + sys.exit("Error: expected a molecule name in line {} of file {}".format(line, self.dice.ljname)) + nsites = int(nsites) self.system.add_type(nsites, Molecule(molname)) @@ -679,7 +686,8 @@ class Internal: for proc in range(1, self.player.nprocs + 1): ## Run over folders - path = "step{:02d}".format(cycle) + os.sep + "p{:02d}".format(proc) + simdir = "simfiles" + path = simdir + os.sep + "step{:02d}".format(cycle) + os.sep + "p{:02d}".format(proc) file = path + os.sep + self.dice.outname + ".xyz" if not os.path.isfile(file): sys.exit("Error: cannot find file {}".format(file)) @@ -795,10 +803,11 @@ class Internal: ## Dice related Upper fuctions def print_last_config(self, cycle, proc): - + + sim_dir = "simfiles" step_dir = "step{:02d}".format(cycle) proc_dir = "p{:02d}".format(proc) - path = step_dir + os.sep + proc_dir + path = sim_dir + os.sep + step_dir + os.sep + proc_dir file = path + os.sep + self.dice.outname + ".xyz" if not os.path.isfile(file): sys.exit("Error: cannot find the xyz file {}".format(file)) @@ -818,14 +827,18 @@ class Internal: xyzfile = xyzfile[nsites :] ## Take the last configuration - file = self.dice.outname + ".xyz.last-" + proc_dir + file = path + os.sep + "last.xyz" fh = open(file, "w") for line in xyzfile: fh.write(line) - def new_density(self, proc): + def new_density(self, cycle, proc): - file = self.dice.outname + ".xyz.last-" + "p{:02d}".format(proc) + sim_dir = "simfiles" + step_dir = "step{:02d}".format(cycle-1) + proc_dir = "p{:02d}".format(proc) + path = sim_dir + os.sep + step_dir + os.sep + proc_dir + file = path + os.sep + "last.xyz" if not os.path.isfile(file): sys.exit("Error: cannot find the xyz file {} in main directory".format(file)) try: @@ -847,6 +860,8 @@ class Internal: return density def simulation_process(self, cycle, proc): + + setproctitle.setproctitle("diceplayer-step{:0d}-p{:0d}".format(cycle,proc)) try: self.dice.make_proc_dir(cycle, proc) @@ -857,40 +872,49 @@ class Internal: def make_inputs(self, cycle, proc): + sim_dir = "simfiles" step_dir = "step{:02d}".format(cycle) proc_dir = "p{:02d}".format(proc) - path = step_dir + os.sep + proc_dir + path = sim_dir + os.sep + step_dir + os.sep + proc_dir num = time.time() ## Take the decimal places 7 to 12 of the num = (num - int(num)) * 1e6 ## time in seconds as a floating point num = int((num - int(num)) * 1e6) ## to make an integer in the range 1-1e6 random.seed( (os.getpid() * num) % (max_seed + 1) ) - if self.randominit == False or self.player.cyc > 1: - xyzfile = self.dice.outname + ".xyz.last-" + "p{:02d}".format(proc) + if self.dice.randominit == 'first' and cycle > 1: + step_dir = "step{:02d}".format(cycle-1) + last_path = sim_dir + os.sep + step_dir + os.sep + proc_dir + xyzfile = last_path + os.sep + "last.xyz" self.make_init_file(path, xyzfile) if len(self.dice.nstep) == 2: ## Means NVT simulation - self.make_nvt_ter(path) + self.make_nvt_ter(cycle, path) self.make_nvt_eq(path) elif len(self.dice.nstep) == 3: ## Means NPT simulation - if self.randominit: - self.make_nvt_ter(path) + if self.dice.randominit == 'first' and cycle > 1: + self.dens = self.new_density(cycle, proc) else: - self.dens = self.new_density(proc) + self.make_nvt_ter(cycle, path) - self.make_npt_ter(path) + self.make_npt_ter(cycle, path) self.make_npt_eq(path) else: sys.exit("Error: bad number of entries for 'nstep'") - + self.make_potential(path) - def make_nvt_ter(self,path): + # if (self.dice.randominit == 'first' and cycle > 1): + + # last_path = sim_dir + os.sep + "step{:02d}".format(cycle-1) + os.sep + proc_dir + # shutil.copyfile(last_path + os.sep + "phb.dat", path + os.sep + "phb.dat") + + + def make_nvt_ter(self,cycle, path): file = path + os.sep + "NVT.ter" try: @@ -909,12 +933,12 @@ class Internal: fh.write("dens = {}\n".format(self.dice.dens)) fh.write("temp = {}\n".format(self.dice.temp)) - if self.randominit: - fh.write("init = yes\n") - fh.write("nstep = {}\n".format(self.dice.nstep[0])) - else: + if self.dice.randominit == 'first' and cycle > 1: fh.write("init = yesreadxyz\n") fh.write("nstep = {}\n".format(self.player.altsteps)) + else: + fh.write("init = yes\n") + fh.write("nstep = {}\n".format(self.dice.nstep[0])) fh.write("vstep = 0\n") fh.write("mstop = 1\n") @@ -962,7 +986,7 @@ class Internal: fh.close() - def make_npt_ter(self,path): + def make_npt_ter(self, cycle, path): file = path + os.sep + "NPT.ter" try: @@ -981,13 +1005,14 @@ class Internal: fh.write("press = {}\n".format(self.dice.press)) fh.write("temp = {}\n".format(self.dice.temp)) - if self.dice.randominit == True: - fh.write("init = no\n") ## Because there will be a previous NVT simulation - fh.write("vstep = {}\n".format(int(self.dice.nstep[1] / 5))) - else: + + if self.dice.randominit == 'first' and cycle > 1: fh.write("init = yesreadxyz\n") fh.write("dens = {:<8.4f}\n".format(self.dice.dens)) fh.write("vstep = {}\n".format(int(self.player.altsteps / 5))) + else: + fh.write("init = no\n") ## Because there will be a previous NVT simulation + fh.write("vstep = {}\n".format(int(self.dice.nstep[1] / 5))) fh.write("nstep = 5\n") fh.write("mstop = 1\n") @@ -1055,27 +1080,27 @@ class Internal: file = path + os.sep + self.dice.outname + ".xy" try: - fh = open(file, "w") + fh = open(file, "w", 1) except: sys.exit("Error: cannot open file {}".format(file)) for atom in self.system.molecule[0].atom: fh.write("{:>10.6f} {:>10.6f} {:>10.6f}\n".format(atom.rx, atom.ry, atom.rz)) - for i in self.system.molecule[0].ghost_atoms: - with self.system.molecule[0].atom[i] as ghost: - fh.write("{:>10.6f} {:>10.6f} {:>10.6f}\n".format(ghost.rx, ghost.ry, ghost.rz)) + # for i in self.system.molecule[0].ghost_atoms: + # with self.system.molecule[0].atom[i] as ghost: + # fh.write("{:>10.6f} {:>10.6f} {:>10.6f}\n".format(ghost.rx, ghost.ry, ghost.rz)) - for i in self.system.molecule[0].lp_atoms: - with self.system.molecule[0].atom[i] as lp: - fh.write("{:>10.6f} {:>10.6f} {:>10.6f}\n".format(lp.rx, lp.ry, lp.rz)) + # for i in self.system.molecule[0].lp_atoms: + # with self.system.molecule[0].atom[i] as lp: + # fh.write("{:>10.6f} {:>10.6f} {:>10.6f}\n".format(lp.rx, lp.ry, lp.rz)) for line in xyzfile: atom = line.split() rx = float(atom[1]) ry = float(atom[2]) rz = float(atom[3]) - fh.write("{:>10.5f} {:>10.5f} {:>10.5f}\n".format(rx, ry, rz)) + fh.write("{:>10.6f} {:>10.6f} {:>10.6f}\n".format(rx, ry, rz)) fh.write("$end") @@ -1137,7 +1162,7 @@ class Internal: self.tol_factor = 1.2 self.qmprog = "g16" - self.cyc = 1 + self.initcyc = 1 class Dice: @@ -1147,7 +1172,8 @@ class Internal: self.progname = "dice" self.path = None - self.init = "yes" + + self.randominit = 'first' self.temp = 300.0 self.press = 1.0 self.isave = 1000 # ASEC construction will take this into account @@ -1167,42 +1193,51 @@ class Internal: def make_proc_dir(self, cycle, proc): + sim_dir = "simfiles" step_dir = "step{:02d}".format(cycle) proc_dir = "p{:02d}".format(proc) - path = step_dir + os.sep + proc_dir + path = sim_dir + os.sep + step_dir + os.sep + proc_dir try: os.makedirs(path) except: sys.exit("Error: cannot make directory {}".format(path)) - - return def run_dice(self, cycle, proc, fh): + sim_dir = "simfiles" step_dir = "step{:02d}".format(cycle) proc_dir = "p{:02d}".format(proc) try: - fh.write("Simulation process {} initiated with pid {}\n".format(step_dir+'/'+proc_dir, os.getpid())) - fh.flush() + fh.write("Simulation process {} initiated with pid {}\n".format(sim_dir + os.sep + step_dir + os.sep + proc_dir, os.getpid())) + except Exception as err: print("I/O error({0}): {1}".format(err)) - path = step_dir + os.sep + proc_dir + path = sim_dir + os.sep + step_dir + os.sep + proc_dir working_dir = os.getcwd() os.chdir(path) if len(self.nstep) == 2: ## Means NVT simulation + + if self.randominit == 'no' or (self.randominit == 'first' and cycle > 1): + string_tmp = 'previous' + else: + string_tmp = 'random' ## NVT thermalization - string = "(from " + ("random" if self.randominit else "previous") + " configuration)" - fh.write("p{:02d}> NVT thermalization initiated {} on {}\n".format(proc, string, + string = "(from " + string_tmp + " configuration)" + fh.write("p{:02d}> NVT thermalization finished {} on {}\n".format(proc, string, date_time())) infh = open("NVT.ter") outfh = open("NVT.ter.out", "w") - exit_status = subprocess.call(self.progname, stdin=infh, stdout=outfh) + if shutil.which("bash") != None: + exit_status = subprocess.call(["bash","-c","exec -a dice-step{}-p{} {} < {} > {}".format(cycle, proc, self.progname, infh.name, outfh.name)]) + else: + exit_status = subprocess.call(self.progname, stin=infh.name, stout=outfh.name) + infh.close() outfh.close() @@ -1224,7 +1259,11 @@ class Internal: infh = open("NVT.eq") outfh = open("NVT.eq.out", "w") - exit_status = subprocess.call(self.progname, stdin=infh, stdout=outfh) + if shutil.which("bash") != None: + exit_status = subprocess.call(["bash","-c","exec -a dice-step{}-p{} {} < {} > {}".format(cycle, proc, self.progname, infh.name, outfh.name)]) + else: + exit_status = subprocess.call(self.progname, stin=infh.name, stout=outfh.name) + infh.close() outfh.close() @@ -1246,14 +1285,18 @@ class Internal: elif len(self.nstep) == 3: ## Means NPT simulation ## NVT thermalization if randominit - if self.randominit: + if self.randominit == 'always' or (self.randominit == 'first' and cycle == 1): string = "(from random configuration)" fh.write("p{:02d}> NVT thermalization initiated {} on {}\n".format(proc, string, date_time())) infh = open("NVT.ter") outfh = open("NVT.ter.out", "w") - exit_status = subprocess.call(self.progname, stdin=infh, stdout=outfh) + if shutil.which("bash") != None: + exit_status = subprocess.call(["bash","-c","exec -a dice-step{}-p{} {} < {} > {}".format(cycle, proc, self.progname, infh.name, outfh.name)]) + else: + exit_status = subprocess.call(self.progname, stin=infh.name, stout=outfh.name) + infh.close() outfh.close() @@ -1270,14 +1313,21 @@ class Internal: sys.exit("Dice process p{:02d} did not exit properly".format(proc)) ## NPT thermalization - string = (" (from previous configuration) " if not self.randominit else " ") - fh.write("p{:02d}> NPT thermalization initiated{}on {}\n".format(proc, string, + if not self.randominit == 'always' or (self.randominit == 'first' and cycle == 1): + string = " (from previous configuration) " + else: + string = " " + fh.write("p{:02d}> NPT thermalization finished {} on {}\n".format(proc, string, date_time())) - fh.flush() + infh = open("NPT.ter") outfh = open("NPT.ter.out", "w") - exit_status = subprocess.call(self.progname, stdin=infh, stdout=outfh) + if shutil.which("bash") != None: + exit_status = subprocess.call(["bash","-c","exec -a dice-step{}-p{} {} < {} > {}".format(cycle, proc, self.progname, infh.name, outfh.name)]) + else: + exit_status = subprocess.call(self.progname, stin=infh.name, stout=outfh.name) + infh.close() outfh.close() @@ -1299,7 +1349,11 @@ class Internal: infh = open("NPT.eq") outfh = open("NPT.eq.out", "w") - exit_status = subprocess.call(self.progname, stdin=infh, stdout=outfh) + if shutil.which("bash") != None: + exit_status = subprocess.call(["bash","-c","exec -a dice-step{}-p{} {} < {} > {}".format(cycle, proc, self.progname, infh.name, outfh.name)]) + else: + exit_status = subprocess.call(self.progname, stin=infh.name, stout=outfh.name) + infh.close() outfh.close() diff --git a/control.in b/control.in index 90995b3..eec4b66 100644 --- a/control.in +++ b/control.in @@ -1,5 +1,4 @@ # diceplayer -initcyc = 1 maxcyc = 3 opt = NO nprocs = 4 @@ -10,13 +9,13 @@ altsteps = 20000 # dice ncores = 3 -nmol = 1 100 +nmol = 1 50 dens = 0.75 nstep = 40000 60000 50000 isave = 1000 -ljname = phb.pot +ljname = phb.ljc outname = phb -init = yes +randominit = first # Gaussian -level = MP2/aug-cc-pVTZ \ No newline at end of file +level = MP2/aug-cc-pVTZ diff --git a/diceplayer.py b/diceplayer.py index ba1f1c5..be773ab 100644 --- a/diceplayer.py +++ b/diceplayer.py @@ -1,11 +1,11 @@ #!/export/apps/python/361/bin/python3 import os, sys, time, signal +import setproctitle import argparse import shutil from multiprocessing import Process, connection -import DPpack.Dice as Dice import DPpack.Gaussian as Gaussian from DPpack.PTable import * from DPpack.SetGlobals import * @@ -17,6 +17,8 @@ if __name__ == '__main__': #### Read and store the arguments passed to the program #### #### and set the usage and help messages #### + setproctitle.setproctitle("diceplayer-current") + parser = argparse.ArgumentParser(prog='Diceplayer') parser.add_argument('--continue', dest='opt_continue' , default=False, action='store_true') parser.add_argument('--version', action='version', version='%(prog)s 1.0') @@ -37,21 +39,28 @@ if __name__ == '__main__': outfile = open(args.outfile,'r') run_file = outfile.readlines() control_sequence = ' Step # ' + sucessfull_sequence = '+----------------------------------------------------------------------------------------+' for line in run_file: if control_sequence in line: - cyc = int(line[-2]) + 1 + cyc = int(line[-2]) + if sucessfull_sequence in line: + cyc += 1 + outfile.close() - os.rename(os.path.abspath(args.outfile),os.path.abspath(args.outfile)+".backup") - outfile = open(args.outfile,'w') + if os.path.isfile(args.outfile+".backup"): + os.remove(args.outfile+".backup") - if os.path.exists(args.outfile): - os.rename(os.path.abspath(args.outfile),os.path.abspath(args.outfile)+".backup") - outfile = open(args.outfile,'w') + os.rename(args.outfile,args.outfile+".backup") + outfile = open(args.outfile,'w',1) + + elif os.path.exists(args.outfile): + os.rename(args.outfile, args.outfile+".backup") + outfile = open(args.outfile,'w',1) else: - outfile = open(args.outfile,"w") + outfile = open(args.outfile,"w",1) except EnvironmentError as err: sys.exit(err) @@ -71,7 +80,10 @@ if __name__ == '__main__': internal.read_keywords() if args.opt_continue: - internal.player.cyc = cyc + try: + internal.player.initcyc = cyc + except: + sys.exit("Error: There is no sutable run.log file to continue the previous process") internal.check_keywords() internal.print_keywords() @@ -106,17 +118,27 @@ if __name__ == '__main__': internal.outfile.write(90 * "=") internal.outfile.write("\n") + if not args.opt_continue: + make_simulation_dir() + else: + simdir = "simfiles" + stepdir = "step{:02d}".format(internal.player.initcyc) + if os.path.exists(simdir+os.sep+stepdir): + shutil.rmtree(simdir+os.sep+stepdir) + #### Open the geoms.xyz file and prints the initial geometry if starting from zero - if internal.player.cyc == 1: + if internal.player.initcyc == 1: try: - geomsfh = open("geoms.xyz", "w", 1) + path = "geoms.xyz" + geomsfh = open(path, "w", 1) except EnvironmentError as err: sys.exit(err) internal.system.print_geom(0, geomsfh) else: try: - geomsfh = open("geoms.xyz", "A", 1) + path = "geoms.xyz" + geomsfh = open(path, "a", 1) except EnvironmentError as err: sys.exit(err) @@ -126,10 +148,10 @@ if __name__ == '__main__': position = internal.system.molecule[0].read_position() ## If restarting, read the last gradient and hessian - if internal.player.cyc > 1: - if internal.player.qmprog in ("g03", "g09", "g16"): - Gaussian.read_forces("grad_hessian.dat") - Gaussian.read_hessian_fchk("grad_hessian.dat") + # if internal.player.initcyc > 1: + # if internal.player.qmprog in ("g03", "g09", "g16"): + # Gaussian.read_forces("grad_hessian.dat") + # Gaussian.read_hessian_fchk("grad_hessian.dat") #if player['qmprog'] == "molcas": #Molcas.read_forces("grad_hessian.dat") @@ -138,21 +160,16 @@ if __name__ == '__main__': ### ### Start the iterative process ### + + internal.outfile.write("\n" + 90 * "-" + "\n") - for cycle in range(internal.player.cyc, internal.player.cyc + internal.player.maxcyc): + for cycle in range(internal.player.initcyc, internal.player.initcyc + internal.player.maxcyc): - internal.outfile.write("\n" + 90 * "-" + "\n") internal.outfile.write("{} Step # {}\n".format(40 * " ", cycle)) internal.outfile.write(90 * "-" + "\n\n") - internal.outfile.flush() - + make_step_dir(cycle) - if internal.player.altsteps == 0 or internal.player.cyc == 1: - internal.dice.randominit = True - else: - internal.dice.randominit = False - #### #### Start block of parallel simulations #### @@ -180,6 +197,8 @@ if __name__ == '__main__': for proc in range(1, internal.player.nprocs + 1): internal.print_last_config(cycle, proc) + + internal.outfile.write("\n+" + 88 * "-" + "+\n") #### #### End of parallel simulations block @@ -326,4 +345,4 @@ if __name__ == '__main__': # internal.outfile.close() # #### # #### End of the program -# #### \ No newline at end of file +# #### diff --git a/ghosts.in b/ghosts.in deleted file mode 100644 index 47a93c8..0000000 --- a/ghosts.in +++ /dev/null @@ -1,6 +0,0 @@ - - -G 2 4 6 8 10 12 13 15 17 20 -M 2 3 4 5 6 7 8 19 20 22 -Z 23 25 26 27 28 29 - diff --git a/lps.in b/lps.in deleted file mode 100644 index 8f482e9..0000000 --- a/lps.in +++ /dev/null @@ -1,4 +0,0 @@ -1 12 13 14 109.5 0.95 -2 9 10 11 50 1.2 -#3 1 5 6 -2 17 19 23 diff --git a/new_cyclo.xyz b/new_cyclo.xyz deleted file mode 100644 index 509843c..0000000 --- a/new_cyclo.xyz +++ /dev/null @@ -1,1602 +0,0 @@ - 1600 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - 6 0.32518 -0.85357 -4.42674 - 6 -1.07258 -0.83973 -4.34907 - 6 -1.73631 0.31776 -3.95110 - 6 -1.00589 1.46775 -3.62864 - 6 0.38422 1.45394 -3.70592 - 6 1.05166 0.29017 -4.10605 - 1 0.83997 -1.75139 -4.73544 - 1 -1.63606 -1.72685 -4.59782 - 1 -1.52071 2.36557 -3.31996 - 1 2.12995 0.27947 -4.16597 - 8 1.09379 2.57108 -3.39270 - 1 0.48986 3.27345 -3.14065 - 6 -3.24392 0.33268 -3.86731 - 1 -3.60248 1.32066 -4.06785 - 1 -3.64795 -0.34663 -4.58853 - 1 -3.54955 0.03462 -2.88619 - 6 -3.05177 -4.53114 0.49489 - 6 -3.86645 -3.70869 1.28221 - 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C -3.24394 0.33266 -3.86731 - H -3.60253 1.32066 -4.06786 - H -3.64794 -0.34665 -4.58853 - H -3.54956 0.03461 -2.88619 - C 0.32517 -0.85357 -4.42676 - C -1.07261 -0.83974 -4.34907 - C -1.73633 0.31774 -3.95112 - C -1.00591 1.46775 -3.62865 - C 0.38423 1.45396 -3.70592 - C 1.05166 0.29015 -4.10606 - H 0.83997 -1.75141 -4.73543 - H -1.63606 -1.72687 -4.59781 - H -1.52072 2.36559 -3.31997 - H 2.12995 0.27949 -4.16600 - O 1.09382 2.57110 -3.39266 - H 0.48988 3.27351 -3.14061 - C -3.24390 0.33269 -3.86732 - H -3.60251 1.32068 -4.06787 - H -3.64796 -0.34664 -4.58852 - H -3.54958 0.03460 -2.88618 - C 0.32516 -0.85358 -4.42677 - C -1.07261 -0.83973 -4.34906 - C -1.73633 0.31774 -3.95111 - C -1.00588 1.46775 -3.62866 - C 0.38424 1.45394 -3.70593 - C 1.05165 0.29017 -4.10603 - H 0.83998 -1.75139 -4.73546 - H -1.63606 -1.72684 -4.59782 - H -1.52070 2.36556 -3.31998 - H 2.12993 0.27950 -4.16600 - O 1.09381 2.57108 -3.39267 - H 0.48992 3.27350 -3.14066 - C -3.24391 0.33269 -3.86732 - H -3.60248 1.32064 -4.06787 - H -3.64796 -0.34666 -4.58854 - H -3.54956 0.03462 -2.88619 - C 0.32519 -0.85359 -4.42674 - C -1.07259 -0.83970 -4.34907 - C -1.73632 0.31775 -3.95109 - C -1.00591 1.46775 -3.62866 - C 0.38424 1.45396 -3.70591 - C 1.05168 0.29015 -4.10605 - H 0.83996 -1.75138 -4.73544 - H -1.63607 -1.72684 -4.59781 - H -1.52068 2.36559 -3.31999 - H 2.12994 0.27948 -4.16597 - O 1.09376 2.57107 -3.39268 - H 0.48986 3.27347 -3.14063 - C -3.24388 0.33269 -3.86734 - H -3.60246 1.32064 -4.06783 - H -3.64798 -0.34663 -4.58852 - H -3.54961 0.03460 -2.88617 - C 0.32517 -0.85356 -4.42675 - C -1.07259 -0.83968 -4.34907 - C -1.73632 0.31774 -3.95111 - C -1.00590 1.46773 -3.62865 - C 0.38424 1.45395 -3.70592 - C 1.05165 0.29016 -4.10605 - H 0.83997 -1.75138 -4.73542 - H -1.63606 -1.72686 -4.59779 - H -1.52069 2.36554 -3.31997 - H 2.12995 0.27950 -4.16596 - O 1.09375 2.57107 -3.39269 - H 0.48986 3.27342 -3.14063 - C -3.24385 0.33268 -3.86731 - H -3.60245 1.32068 -4.06785 - H -3.64792 -0.34661 -4.58852 - H -3.54952 0.03463 -2.88618 - C 0.32518 -0.85358 -4.42676 - C -1.07258 -0.83972 -4.34906 - C -1.73631 0.31774 -3.95110 - C -1.00590 1.46775 -3.62865 - C 0.38422 1.45396 -3.70592 - C 1.05167 0.29016 -4.10606 - H 0.84001 -1.75143 -4.73545 - H -1.63605 -1.72686 -4.59781 - H -1.52073 2.36559 -3.31995 - H 2.12995 0.27948 -4.16599 - O 1.09378 2.57109 -3.39268 - H 0.48989 3.27349 -3.14063 - C -3.24391 0.33267 -3.86731 - H -3.60253 1.32068 -4.06788 - H -3.64796 -0.34661 -4.58853 - H -3.54963 0.03462 -2.88614 - C 0.32520 -0.85358 -4.42675 - C -1.07258 -0.83973 -4.34903 - C -1.73632 0.31776 -3.95111 - C -1.00589 1.46774 -3.62865 - C 0.38423 1.45395 -3.70592 - C 1.05167 0.29016 -4.10606 - H 0.83998 -1.75139 -4.73543 - H -1.63607 -1.72687 -4.59781 - H -1.52071 2.36556 -3.31998 - H 2.12995 0.27950 -4.16597 - O 1.09381 2.57109 -3.39269 - H 0.48990 3.27348 -3.14060 - C -3.24397 0.33268 -3.86732 - H -3.60256 1.32068 -4.06785 - H -3.64798 -0.34663 -4.58855 - H -3.54955 0.03462 -2.88616 - C 0.32518 -0.85359 -4.42675 - C -1.07260 -0.83972 -4.34907 - C -1.73631 0.31775 -3.95111 - C -1.00590 1.46775 -3.62865 - C 0.38423 1.45395 -3.70590 - C 1.05166 0.29016 -4.10605 - H 0.83999 -1.75137 -4.73542 - H -1.63607 -1.72684 -4.59781 - H -1.52069 2.36555 -3.31997 - H 2.12996 0.27947 -4.16598 - O 1.09380 2.57109 -3.39268 - H 0.48989 3.27348 -3.14063 - C -3.24391 0.33268 -3.86733 - H -3.60251 1.32067 -4.06784 - H -3.64798 -0.34664 -4.58855 - H -3.54955 0.03461 -2.88617 - C 0.32517 -0.85357 -4.42675 - C -1.07260 -0.83972 -4.34907 - C -1.73632 0.31773 -3.95112 - C -1.00589 1.46774 -3.62866 - C 0.38424 1.45397 -3.70591 - C 1.05166 0.29016 -4.10604 - H 0.83995 -1.75138 -4.73541 - H -1.63609 -1.72688 -4.59782 - H -1.52071 2.36555 -3.31997 - H 2.12991 0.27950 -4.16596 - O 1.09379 2.57109 -3.39268 - H 0.48990 3.27351 -3.14061 - C -3.24389 0.33267 -3.86732 - H -3.60254 1.32068 -4.06783 - H -3.64796 -0.34664 -4.58850 - H -3.54958 0.03461 -2.88619 - C 0.32520 -0.85358 -4.42675 - C -1.07259 -0.83974 -4.34907 - C -1.73632 0.31775 -3.95112 - C -1.00588 1.46775 -3.62865 - C 0.38422 1.45396 -3.70592 - C 1.05168 0.29018 -4.10604 - H 0.83999 -1.75138 -4.73542 - H -1.63607 -1.72685 -4.59783 - H -1.52069 2.36557 -3.32000 - H 2.12998 0.27949 -4.16596 - O 1.09379 2.57107 -3.39268 - H 0.48988 3.27353 -3.14065 - C -3.24395 0.33268 -3.86731 - H -3.60248 1.32067 -4.06780 - H -3.64798 -0.34660 -4.58854 - H -3.54956 0.03460 -2.88618 - C 0.32518 -0.85359 -4.42676 - C -1.07260 -0.83976 -4.34906 - C -1.73631 0.31775 -3.95110 - C -1.00589 1.46773 -3.62865 - C 0.38424 1.45396 -3.70591 - C 1.05168 0.29017 -4.10604 - H 0.84000 -1.75140 -4.73545 - H -1.63610 -1.72689 -4.59782 - H -1.52068 2.36555 -3.31997 - H 2.12999 0.27950 -4.16598 - O 1.09377 2.57109 -3.39269 - H 0.48988 3.27350 -3.14063 - C -3.24392 0.33271 -3.86732 - H -3.60254 1.32068 -4.06786 - H -3.64804 -0.34665 -4.58853 - H -3.54954 0.03462 -2.88619 - C 0.32518 -0.85359 -4.42674 - C -1.07258 -0.83973 -4.34905 - C -1.73631 0.31776 -3.95111 - C -1.00590 1.46773 -3.62865 - C 0.38423 1.45396 -3.70593 - C 1.05166 0.29018 -4.10604 - H 0.83996 -1.75138 -4.73543 - H -1.63603 -1.72683 -4.59779 - H -1.52068 2.36556 -3.31996 - H 2.12994 0.27953 -4.16598 - O 1.09379 2.57108 -3.39269 - H 0.48991 3.27348 -3.14060 - C -3.24391 0.33269 -3.86732 - H -3.60252 1.32067 -4.06784 - H -3.64795 -0.34664 -4.58854 - H -3.54957 0.03464 -2.88618 - C 0.32520 -0.85358 -4.42675 - C -1.07257 -0.83971 -4.34907 - C -1.73631 0.31774 -3.95110 - C -1.00588 1.46773 -3.62866 - C 0.38422 1.45395 -3.70591 - C 1.05166 0.29018 -4.10605 - H 0.83998 -1.75137 -4.73542 - H -1.63607 -1.72686 -4.59778 - H -1.52069 2.36556 -3.31997 - H 2.12992 0.27948 -4.16597 - O 1.09378 2.57109 -3.39267 - H 0.48987 3.27342 -3.14060 - C -3.24394 0.33268 -3.86733 - H -3.60254 1.32064 -4.06786 - H -3.64797 -0.34663 -4.58852 - H -3.54957 0.03464 -2.88615 - C 0.32519 -0.85355 -4.42675 - C -1.07260 -0.83973 -4.34907 - C -1.73632 0.31773 -3.95110 - C -1.00589 1.46774 -3.62864 - C 0.38422 1.45395 -3.70594 - C 1.05166 0.29017 -4.10604 - H 0.83992 -1.75138 -4.73543 - H -1.63608 -1.72682 -4.59780 - H -1.52070 2.36557 -3.31998 - H 2.12994 0.27950 -4.16597 - O 1.09380 2.57108 -3.39268 - H 0.48987 3.27351 -3.14061 - C -3.24390 0.33268 -3.86733 - H -3.60250 1.32064 -4.06785 - H -3.64793 -0.34664 -4.58852 - H -3.54959 0.03463 -2.88617 - C 0.32519 -0.85358 -4.42675 - C -1.07261 -0.83973 -4.34908 - C -1.73631 0.31774 -3.95112 - C -1.00590 1.46774 -3.62865 - C 0.38424 1.45396 -3.70592 - C 1.05167 0.29016 -4.10603 - H 0.83998 -1.75139 -4.73543 - H -1.63608 -1.72688 -4.59782 - H -1.52072 2.36558 -3.31996 - H 2.12996 0.27949 -4.16600 - O 1.09381 2.57109 -3.39267 - H 0.48991 3.27350 -3.14063 - C -3.24394 0.33269 -3.86731 - H -3.60251 1.32066 -4.06787 - H -3.64799 -0.34667 -4.58855 - H -3.54963 0.03462 -2.88613 - C 0.32517 -0.85361 -4.42675 - C -1.07260 -0.83974 -4.34906 - C -1.73635 0.31774 -3.95111 - C -1.00589 1.46775 -3.62865 - C 0.38424 1.45395 -3.70593 - C 1.05167 0.29017 -4.10605 - H 0.83998 -1.75143 -4.73546 - H -1.63609 -1.72683 -4.59780 - H -1.52071 2.36558 -3.31996 - H 2.12997 0.27949 -4.16599 - O 1.09379 2.57111 -3.39267 - H 0.48988 3.27352 -3.14062 - C -3.24388 0.33269 -3.86732 - H -3.60254 1.32065 -4.06786 - H -3.64796 -0.34665 -4.58853 - H -3.54959 0.03462 -2.88619 - C 0.32517 -0.85359 -4.42675 - C -1.07259 -0.83974 -4.34906 - C -1.73632 0.31774 -3.95110 - C -1.00588 1.46773 -3.62865 - C 0.38423 1.45396 -3.70593 - C 1.05165 0.29016 -4.10605 - H 0.83994 -1.75138 -4.73545 - H -1.63606 -1.72686 -4.59780 - H -1.52071 2.36558 -3.31998 - H 2.12992 0.27948 -4.16599 - O 1.09379 2.57110 -3.39268 - H 0.48987 3.27344 -3.14065 - C -3.24390 0.33271 -3.86730 - H -3.60248 1.32063 -4.06786 - H -3.64796 -0.34663 -4.58854 - H -3.54957 0.03458 -2.88622 - C 0.32518 -0.85358 -4.42676 - C -1.07259 -0.83973 -4.34905 - C -1.73631 0.31776 -3.95111 - C -1.00589 1.46775 -3.62864 - C 0.38423 1.45396 -3.70593 - C 1.05167 0.29017 -4.10605 - H 0.84000 -1.75140 -4.73543 - H -1.63606 -1.72686 -4.59781 - H -1.52070 2.36557 -3.31994 - H 2.12996 0.27949 -4.16598 - O 1.09378 2.57107 -3.39267 - H 0.48990 3.27351 -3.14066 - C -3.24392 0.33269 -3.86734 - H -3.60251 1.32065 -4.06785 - H -3.64800 -0.34662 -4.58853 - H -3.54958 0.03461 -2.88617 - C 0.32518 -0.85357 -4.42676 - C -1.07258 -0.83973 -4.34907 - C -1.73635 0.31774 -3.95111 - C -1.00590 1.46775 -3.62865 - C 0.38423 1.45396 -3.70590 - C 1.05168 0.29013 -4.10606 - H 0.84000 -1.75142 -4.73543 - H -1.63609 -1.72688 -4.59782 - H -1.52071 2.36557 -3.31997 - H 2.12995 0.27949 -4.16599 - O 1.09382 2.57111 -3.39268 - H 0.48987 3.27347 -3.14064 - C -3.24395 0.33268 -3.86732 - H -3.60248 1.32066 -4.06785 - H -3.64796 -0.34663 -4.58852 - H -3.54961 0.03460 -2.88616 - C 0.32519 -0.85356 -4.42676 - C -1.07259 -0.83973 -4.34904 - C -1.73633 0.31775 -3.95111 - C -1.00589 1.46775 -3.62866 - C 0.38421 1.45394 -3.70592 - C 1.05165 0.29016 -4.10604 - H 0.84001 -1.75145 -4.73546 - H -1.63606 -1.72688 -4.59783 - H -1.52071 2.36559 -3.31996 - H 2.12991 0.27949 -4.16598 - O 1.09380 2.57108 -3.39269 - H 0.48988 3.27347 -3.14064 - C -3.24389 0.33269 -3.86731 - H -3.60251 1.32068 -4.06783 - H -3.64795 -0.34664 -4.58852 - H -3.54957 0.03462 -2.88620 - C 0.32518 -0.85358 -4.42675 - C -1.07259 -0.83972 -4.34907 - C -1.73633 0.31774 -3.95112 - C -1.00590 1.46775 -3.62866 - C 0.38423 1.45395 -3.70592 - C 1.05165 0.29016 -4.10606 - H 0.83998 -1.75138 -4.73541 - H -1.63607 -1.72685 -4.59783 - H -1.52072 2.36556 -3.31996 - H 2.12988 0.27945 -4.16599 - O 1.09379 2.57110 -3.39266 - H 0.48984 3.27348 -3.14064 - C -3.24387 0.33268 -3.86732 - H -3.60252 1.32066 -4.06786 - H -3.64794 -0.34662 -4.58853 - H -3.54956 0.03465 -2.88615 - C 0.32519 -0.85356 -4.42674 - C -1.07260 -0.83974 -4.34907 - C -1.73633 0.31775 -3.95110 - C -1.00589 1.46776 -3.62866 - C 0.38423 1.45397 -3.70593 - C 1.05167 0.29016 -4.10605 - H 0.83999 -1.75140 -4.73543 - H -1.63606 -1.72686 -4.59785 - H -1.52070 2.36558 -3.31997 - H 2.13001 0.27948 -4.16599 - O 1.09378 2.57106 -3.39270 - H 0.48988 3.27352 -3.14064 - C -3.24391 0.33267 -3.86730 - H -3.60250 1.32069 -4.06784 - H -3.64795 -0.34662 -4.58853 - H -3.54961 0.03461 -2.88618 - C 0.32517 -0.85358 -4.42674 - C -1.07261 -0.83973 -4.34906 - C -1.73633 0.31774 -3.95110 - C -1.00589 1.46773 -3.62865 - C 0.38422 1.45396 -3.70592 - C 1.05167 0.29015 -4.10605 - H 0.84000 -1.75139 -4.73543 - H -1.63610 -1.72692 -4.59785 - H -1.52069 2.36556 -3.31997 - H 2.12998 0.27948 -4.16597 - O 1.09383 2.57112 -3.39269 - H 0.48990 3.27351 -3.14063 - C -3.24393 0.33268 -3.86733 - H -3.60245 1.32067 -4.06784 - H -3.64795 -0.34663 -4.58853 - H -3.54955 0.03459 -2.88618 - C 0.32518 -0.85357 -4.42674 - C -1.07261 -0.83971 -4.34904 - C -1.73631 0.31775 -3.95111 - C -1.00590 1.46773 -3.62865 - C 0.38423 1.45395 -3.70592 - C 1.05165 0.29016 -4.10606 - H 0.83997 -1.75138 -4.73543 - H -1.63609 -1.72685 -4.59784 - H -1.52072 2.36554 -3.31999 - H 2.12989 0.27949 -4.16598 - O 1.09380 2.57108 -3.39270 - H 0.48989 3.27349 -3.14063 - C -3.24387 0.33267 -3.86732 - H -3.60251 1.32065 -4.06785 - H -3.64799 -0.34663 -4.58851 - H -3.54960 0.03460 -2.88621 - C 0.32518 -0.85357 -4.42674 - C -1.07259 -0.83973 -4.34905 - C -1.73632 0.31774 -3.95112 - C -1.00589 1.46773 -3.62865 - C 0.38423 1.45396 -3.70590 - C 1.05165 0.29017 -4.10605 - H 0.83999 -1.75141 -4.73542 - H -1.63606 -1.72684 -4.59779 - H -1.52070 2.36558 -3.31995 - H 2.12994 0.27947 -4.16599 - O 1.09379 2.57109 -3.39269 - H 0.48993 3.27349 -3.14061 - C -3.24390 0.33269 -3.86734 - H -3.60248 1.32066 -4.06783 - H -3.64793 -0.34663 -4.58851 - H -3.54953 0.03460 -2.88621 - C 0.32520 -0.85357 -4.42673 - C -1.07258 -0.83973 -4.34907 - C -1.73633 0.31776 -3.95110 - C -1.00590 1.46775 -3.62866 - C 0.38423 1.45394 -3.70592 - C 1.05168 0.29017 -4.10606 - H 0.84000 -1.75141 -4.73545 - H -1.63606 -1.72688 -4.59782 - H -1.52070 2.36558 -3.31998 - H 2.13000 0.27947 -4.16598 - O 1.09378 2.57107 -3.39268 - H 0.48989 3.27350 -3.14063 - C -3.24394 0.33269 -3.86731 - H -3.60250 1.32069 -4.06784 - H -3.64798 -0.34663 -4.58855 - H -3.54957 0.03460 -2.88616 - C 0.32518 -0.85360 -4.42676 - C -1.07258 -0.83973 -4.34907 - C -1.73633 0.31775 -3.95110 - C -1.00589 1.46776 -3.62865 - C 0.38423 1.45395 -3.70592 - C 1.05169 0.29015 -4.10604 - H 0.83996 -1.75138 -4.73543 - H -1.63607 -1.72689 -4.59778 - H -1.52071 2.36560 -3.31996 - H 2.12993 0.27950 -4.16599 - O 1.09378 2.57111 -3.39267 - H 0.48994 3.27355 -3.14060 - C -3.24393 0.33268 -3.86733 - H -3.60254 1.32072 -4.06785 - H -3.64794 -0.34664 -4.58854 - H -3.54958 0.03458 -2.88616 - C 0.32518 -0.85357 -4.42678 - C -1.07259 -0.83973 -4.34906 - C -1.73633 0.31774 -3.95110 - C -1.00588 1.46774 -3.62865 - C 0.38426 1.45395 -3.70591 - C 1.05166 0.29015 -4.10603 - H 0.83999 -1.75138 -4.73542 - H -1.63608 -1.72689 -4.59781 - H -1.52069 2.36560 -3.31998 - H 2.12995 0.27950 -4.16600 - O 1.09379 2.57110 -3.39268 - H 0.48991 3.27347 -3.14064 - C -3.24393 0.33270 -3.86732 - H -3.60248 1.32065 -4.06784 - H -3.64796 -0.34665 -4.58854 - H -3.54958 0.03460 -2.88620 - C 0.32519 -0.85358 -4.42675 - C -1.07259 -0.83974 -4.34906 - C -1.73633 0.31774 -3.95111 - C -1.00589 1.46774 -3.62865 - C 0.38424 1.45395 -3.70592 - C 1.05166 0.29015 -4.10605 - H 0.84000 -1.75137 -4.73541 - H -1.63609 -1.72685 -4.59782 - H -1.52069 2.36558 -3.31997 - H 2.12994 0.27947 -4.16599 - O 1.09381 2.57112 -3.39268 - H 0.48989 3.27352 -3.14063 - C -3.24393 0.33268 -3.86732 - H -3.60252 1.32069 -4.06784 - H -3.64797 -0.34662 -4.58853 - H -3.54959 0.03457 -2.88618 - C 0.32519 -0.85358 -4.42675 - C -1.07260 -0.83973 -4.34907 - C -1.73632 0.31774 -3.95111 - C -1.00590 1.46775 -3.62864 - C 0.38424 1.45395 -3.70593 - C 1.05167 0.29015 -4.10606 - H 0.83998 -1.75138 -4.73542 - H -1.63608 -1.72684 -4.59782 - H -1.52069 2.36560 -3.31997 - H 2.12994 0.27951 -4.16600 - O 1.09381 2.57110 -3.39267 - H 0.48989 3.27350 -3.14062 - C -3.24394 0.33269 -3.86731 - H -3.60246 1.32066 -4.06788 - H -3.64796 -0.34666 -4.58855 - H -3.54958 0.03461 -2.88614 - C 0.32518 -0.85359 -4.42673 - C -1.07259 -0.83973 -4.34906 - C -1.73631 0.31775 -3.95111 - C -1.00588 1.46773 -3.62866 - C 0.38423 1.45395 -3.70592 - C 1.05165 0.29017 -4.10606 - H 0.84001 -1.75141 -4.73543 - H -1.63606 -1.72686 -4.59780 - H -1.52069 2.36557 -3.31996 - H 2.12991 0.27949 -4.16598 - O 1.09379 2.57108 -3.39269 - H 0.48990 3.27348 -3.14061 - C -3.24392 0.33270 -3.86731 - H -3.60248 1.32065 -4.06783 - H -3.64795 -0.34663 -4.58854 - H -3.54955 0.03462 -2.88619 - C 0.32518 -0.85357 -4.42676 - C -1.07258 -0.83972 -4.34905 - C -1.73632 0.31774 -3.95111 - C -1.00591 1.46775 -3.62866 - C 0.38424 1.45396 -3.70591 - C 1.05166 0.29018 -4.10604 - H 0.83999 -1.75138 -4.73543 - H -1.63608 -1.72688 -4.59781 - H -1.52071 2.36557 -3.31997 - H 2.12989 0.27948 -4.16599 - O 1.09380 2.57107 -3.39269 - H 0.48987 3.27348 -3.14062 - C -3.24393 0.33268 -3.86732 - H -3.60246 1.32066 -4.06785 - H -3.64799 -0.34664 -4.58852 - H -3.54958 0.03463 -2.88618 - C 0.32521 -0.85360 -4.42676 - C -1.07259 -0.83971 -4.34908 - C -1.73633 0.31775 -3.95110 - C -1.00591 1.46775 -3.62866 - C 0.38421 1.45394 -3.70591 - C 1.05166 0.29017 -4.10605 - H 0.83998 -1.75140 -4.73543 - H -1.63607 -1.72685 -4.59780 - H -1.52071 2.36557 -3.31997 - H 2.12994 0.27947 -4.16598 - O 1.09380 2.57109 -3.39267 - H 0.48988 3.27348 -3.14063 - C -3.24390 0.33268 -3.86731 - H -3.60253 1.32069 -4.06784 - H -3.64797 -0.34668 -4.58854 - H -3.54956 0.03463 -2.88617 - C 0.32518 -0.85356 -4.42677 - C -1.07260 -0.83972 -4.34908 - C -1.73632 0.31774 -3.95111 - C -1.00588 1.46773 -3.62865 - C 0.38424 1.45396 -3.70592 - C 1.05167 0.29018 -4.10605 - H 0.84000 -1.75140 -4.73541 - H -1.63609 -1.72684 -4.59780 - H -1.52068 2.36557 -3.31999 - H 2.12995 0.27949 -4.16599 - O 1.09379 2.57109 -3.39267 - H 0.48991 3.27346 -3.14064 - C -3.24394 0.33266 -3.86731 - H -3.60250 1.32066 -4.06784 - H -3.64798 -0.34664 -4.58853 - H -3.54958 0.03461 -2.88619 - C 0.32514 -0.85357 -4.42672 - C -1.07259 -0.83971 -4.34908 - C -1.73630 0.31776 -3.95111 - C -1.00590 1.46773 -3.62865 - C 0.38424 1.45397 -3.70593 - C 1.05165 0.29017 -4.10605 - H 0.84000 -1.75143 -4.73546 - H -1.63610 -1.72693 -4.59783 - H -1.52069 2.36557 -3.32000 - H 2.12993 0.27951 -4.16597 - O 1.09379 2.57106 -3.39268 - H 0.48990 3.27351 -3.14063 - C -3.24389 0.33268 -3.86730 - H -3.60246 1.32066 -4.06782 - H -3.64795 -0.34665 -4.58855 - H -3.54950 0.03463 -2.88621 - C 0.32518 -0.85360 -4.42675 - C -1.07258 -0.83974 -4.34906 - C -1.73633 0.31774 -3.95111 - C -1.00589 1.46774 -3.62865 - C 0.38425 1.45398 -3.70591 - C 1.05167 0.29018 -4.10606 - H 0.83997 -1.75139 -4.73541 - H -1.63608 -1.72682 -4.59780 - H -1.52070 2.36555 -3.31996 - H 2.12995 0.27951 -4.16596 - O 1.09382 2.57111 -3.39268 - H 0.48993 3.27344 -3.14064 - C -3.24396 0.33265 -3.86732 - H -3.60255 1.32066 -4.06785 - H -3.64801 -0.34665 -4.58854 - H -3.54959 0.03460 -2.88619 - C 0.32516 -0.85360 -4.42674 - C -1.07258 -0.83972 -4.34905 - C -1.73632 0.31774 -3.95111 - C -1.00590 1.46773 -3.62865 - C 0.38423 1.45396 -3.70593 - C 1.05168 0.29015 -4.10603 - H 0.83997 -1.75146 -4.73545 - H -1.63604 -1.72685 -4.59781 - H -1.52071 2.36557 -3.31996 - H 2.12993 0.27949 -4.16598 - O 1.09379 2.57111 -3.39269 - H 0.48987 3.27345 -3.14062 - C -3.24389 0.33269 -3.86733 - H -3.60250 1.32066 -4.06785 - H -3.64801 -0.34665 -4.58854 - H -3.54958 0.03460 -2.88617 - C 0.32520 -0.85359 -4.42675 - C -1.07259 -0.83973 -4.34906 - C -1.73634 0.31772 -3.95110 - C -1.00591 1.46774 -3.62867 - C 0.38424 1.45396 -3.70593 - C 1.05171 0.29015 -4.10606 - H 0.83997 -1.75136 -4.73543 - H -1.63607 -1.72684 -4.59779 - H -1.52071 2.36559 -3.31995 - H 2.12995 0.27946 -4.16598 - O 1.09381 2.57111 -3.39267 - H 0.48988 3.27350 -3.14063 - C -3.24396 0.33270 -3.86732 - H -3.60254 1.32067 -4.06784 - H -3.64801 -0.34663 -4.58854 - H -3.54961 0.03458 -2.88619 - C 0.32520 -0.85358 -4.42675 - C -1.07259 -0.83974 -4.34907 - C -1.73634 0.31774 -3.95110 - C -1.00591 1.46776 -3.62865 - C 0.38424 1.45395 -3.70592 - C 1.05168 0.29017 -4.10606 - H 0.83999 -1.75144 -4.73543 - H -1.63608 -1.72686 -4.59780 - H -1.52072 2.36558 -3.31996 - H 2.13001 0.27950 -4.16599 - O 1.09380 2.57109 -3.39267 - H 0.48988 3.27348 -3.14063 - C -3.24393 0.33268 -3.86732 - H -3.60258 1.32070 -4.06785 - H -3.64800 -0.34664 -4.58856 - H -3.54963 0.03459 -2.88614 - C 0.32519 -0.85360 -4.42676 - C -1.07258 -0.83972 -4.34907 - C -1.73632 0.31774 -3.95110 - C -1.00589 1.46775 -3.62865 - C 0.38423 1.45395 -3.70592 - C 1.05164 0.29016 -4.10603 - H 0.83998 -1.75140 -4.73545 - H -1.63607 -1.72686 -4.59781 - H -1.52069 2.36556 -3.31997 - H 2.12994 0.27949 -4.16599 - O 1.09377 2.57111 -3.39268 - H 0.48989 3.27344 -3.14064 - C -3.24388 0.33268 -3.86732 - H -3.60249 1.32069 -4.06789 - H -3.64792 -0.34664 -4.58852 - H -3.54957 0.03461 -2.88615 - C 0.32517 -0.85358 -4.42676 - C -1.07258 -0.83971 -4.34906 - C -1.73633 0.31774 -3.95110 - C -1.00588 1.46775 -3.62865 - C 0.38424 1.45396 -3.70591 - C 1.05165 0.29014 -4.10604 - H 0.84000 -1.75142 -4.73544 - H -1.63608 -1.72685 -4.59779 - H -1.52070 2.36556 -3.31997 - H 2.12992 0.27951 -4.16595 - O 1.09380 2.57109 -3.39269 - H 0.48989 3.27349 -3.14062 - C -3.24392 0.33269 -3.86733 - H -3.60250 1.32065 -4.06782 - H -3.64795 -0.34663 -4.58853 - H -3.54960 0.03460 -2.88618 - C 0.32519 -0.85356 -4.42675 - C -1.07258 -0.83971 -4.34905 - C -1.73632 0.31775 -3.95112 - C -1.00589 1.46774 -3.62866 - C 0.38420 1.45394 -3.70592 - C 1.05163 0.29015 -4.10605 - H 0.84000 -1.75139 -4.73543 - H -1.63605 -1.72683 -4.59780 - H -1.52069 2.36557 -3.31997 - H 2.12997 0.27951 -4.16597 - O 1.09380 2.57108 -3.39268 - H 0.48988 3.27346 -3.14064 - C -3.24390 0.33268 -3.86732 - H -3.60248 1.32068 -4.06784 - H -3.64792 -0.34661 -4.58853 - H -3.54955 0.03461 -2.88617 - C 0.32520 -0.85358 -4.42677 - C -1.07258 -0.83973 -4.34907 - C -1.73632 0.31773 -3.95110 - C -1.00591 1.46775 -3.62865 - C 0.38422 1.45396 -3.70592 - C 1.05167 0.29016 -4.10606 - H 0.83996 -1.75137 -4.73543 - H -1.63605 -1.72683 -4.59778 - H -1.52072 2.36555 -3.31998 - H 2.12993 0.27947 -4.16598 - O 1.09380 2.57109 -3.39266 - H 0.48990 3.27350 -3.14063 - C -3.24393 0.33269 -3.86732 - H -3.60251 1.32068 -4.06787 - H -3.64798 -0.34665 -4.58853 - H -3.54957 0.03461 -2.88617 - C 0.32520 -0.85359 -4.42675 - C -1.07259 -0.83974 -4.34906 - C -1.73632 0.31775 -3.95111 - C -1.00589 1.46775 -3.62864 - C 0.38424 1.45397 -3.70593 - C 1.05164 0.29016 -4.10605 - H 0.84000 -1.75139 -4.73544 - H -1.63608 -1.72686 -4.59780 - H -1.52071 2.36558 -3.31998 - H 2.12991 0.27950 -4.16600 - O 1.09380 2.57111 -3.39267 - H 0.48989 3.27346 -3.14063 - C -3.24393 0.33266 -3.86732 - H -3.60251 1.32069 -4.06785 - H -3.64796 -0.34664 -4.58855 - H -3.54955 0.03463 -2.88617 - C 0.32518 -0.85357 -4.42676 - C -1.07260 -0.83974 -4.34906 - C -1.73632 0.31774 -3.95111 - C -1.00590 1.46774 -3.62866 - C 0.38423 1.45397 -3.70591 - C 1.05167 0.29017 -4.10605 - H 0.84000 -1.75140 -4.73542 - H -1.63607 -1.72682 -4.59782 - H -1.52070 2.36558 -3.31997 - H 2.12995 0.27948 -4.16597 - O 1.09378 2.57108 -3.39268 - H 0.48989 3.27350 -3.14063 - C -3.24389 0.33269 -3.86732 - H -3.60254 1.32067 -4.06784 - H -3.64794 -0.34661 -4.58852 - H -3.54959 0.03460 -2.88617 - C 0.32518 -0.85358 -4.42675 - C -1.07260 -0.83973 -4.34907 - C -1.73632 0.31775 -3.95112 - C -1.00589 1.46775 -3.62865 - C 0.38424 1.45395 -3.70592 - C 1.05165 0.29016 -4.10605 - H 0.84001 -1.75143 -4.73543 - H -1.63608 -1.72684 -4.59779 - H -1.52069 2.36555 -3.31995 - H 2.12996 0.27947 -4.16597 - O 1.09378 2.57108 -3.39267 - H 0.48990 3.27351 -3.14061 - C -3.24389 0.33271 -3.86733 - H -3.60252 1.32066 -4.06783 - H -3.64798 -0.34668 -4.58853 - H -3.54960 0.03459 -2.88616 - C 0.32518 -0.85359 -4.42674 - C -1.07260 -0.83972 -4.34906 - C -1.73632 0.31775 -3.95111 - C -1.00590 1.46774 -3.62864 - C 0.38424 1.45395 -3.70593 - C 1.05166 0.29017 -4.10605 - H 0.83999 -1.75135 -4.73547 - H -1.63608 -1.72687 -4.59780 - H -1.52072 2.36558 -3.31997 - H 2.12992 0.27948 -4.16596 - O 1.09379 2.57108 -3.39269 - H 0.48988 3.27345 -3.14066 - C -3.24389 0.33270 -3.86731 - H -3.60252 1.32065 -4.06786 - H -3.64799 -0.34664 -4.58854 - H -3.54959 0.03461 -2.88617 - C 0.32518 -0.85358 -4.42675 - C -1.07259 -0.83973 -4.34907 - C -1.73631 0.31775 -3.95111 - C -1.00590 1.46773 -3.62866 - C 0.38423 1.45395 -3.70591 - C 1.05167 0.29016 -4.10604 - H 0.83998 -1.75139 -4.73543 - H -1.63608 -1.72685 -4.59781 - H -1.52070 2.36556 -3.31997 - H 2.12993 0.27949 -4.16599 - O 1.09378 2.57109 -3.39269 - H 0.48987 3.27348 -3.14063 - C -3.24391 0.33270 -3.86733 - H -3.60249 1.32064 -4.06785 - H -3.64793 -0.34661 -4.58853 - H -3.54954 0.03464 -2.88616 - C 0.32518 -0.85356 -4.42675 - C -1.07259 -0.83973 -4.34907 - C -1.73632 0.31775 -3.95111 - C -1.00588 1.46775 -3.62865 - C 0.38423 1.45396 -3.70590 - C 1.05165 0.29016 -4.10604 - H 0.84000 -1.75140 -4.73544 - H -1.63607 -1.72687 -4.59780 - H -1.52068 2.36555 -3.31999 - H 2.12996 0.27949 -4.16597 - O 1.09381 2.57108 -3.39269 - H 0.48989 3.27349 -3.14062 - C -3.24394 0.33267 -3.86734 - H -3.60253 1.32068 -4.06784 - H -3.64797 -0.34662 -4.58854 - H -3.54954 0.03460 -2.88617 - C 0.32518 -0.85356 -4.42673 - C -1.07261 -0.83970 -4.34906 - C -1.73632 0.31775 -3.95111 - C -1.00589 1.46772 -3.62866 - C 0.38423 1.45395 -3.70592 - C 1.05167 0.29016 -4.10606 - H 0.83999 -1.75138 -4.73543 - H -1.63605 -1.72684 -4.59782 - H -1.52074 2.36557 -3.31997 - H 2.12994 0.27947 -4.16597 - O 1.09380 2.57108 -3.39268 - H 0.48991 3.27344 -3.14066 - C -3.24391 0.33269 -3.86731 - H -3.60252 1.32067 -4.06784 - H -3.64800 -0.34666 -4.58851 - H -3.54957 0.03460 -2.88620 - C 0.32519 -0.85360 -4.42675 - C -1.07258 -0.83973 -4.34907 - C -1.73632 0.31776 -3.95111 - C -1.00591 1.46775 -3.62864 - C 0.38422 1.45396 -3.70591 - C 1.05166 0.29016 -4.10604 - H 0.84000 -1.75142 -4.73542 - H -1.63607 -1.72689 -4.59782 - H -1.52072 2.36559 -3.31995 - H 2.12996 0.27949 -4.16600 - O 1.09379 2.57108 -3.39269 - H 0.48990 3.27351 -3.14062 - C -3.24391 0.33269 -3.86733 - H -3.60249 1.32067 -4.06781 - H -3.64796 -0.34662 -4.58855 - H -3.54954 0.03462 -2.88619 - C 0.32518 -0.85358 -4.42676 - C -1.07260 -0.83975 -4.34907 - C -1.73629 0.31776 -3.95111 - C -1.00589 1.46776 -3.62865 - C 0.38424 1.45395 -3.70591 - C 1.05165 0.29019 -4.10605 - H 0.84001 -1.75141 -4.73546 - H -1.63606 -1.72683 -4.59779 - H -1.52070 2.36558 -3.31998 - H 2.12995 0.27948 -4.16598 - O 1.09379 2.57106 -3.39267 - H 0.48988 3.27349 -3.14064 - C -3.24391 0.33269 -3.86732 - H -3.60254 1.32066 -4.06786 - H -3.64795 -0.34663 -4.58853 - H -3.54959 0.03462 -2.88615 - C 0.32519 -0.85357 -4.42676 - C -1.07259 -0.83972 -4.34907 - C -1.73633 0.31775 -3.95110 - C -1.00590 1.46773 -3.62866 - C 0.38421 1.45394 -3.70593 - C 1.05166 0.29016 -4.10605 - H 0.83998 -1.75136 -4.73541 - H -1.63606 -1.72687 -4.59782 - H -1.52072 2.36555 -3.31996 - H 2.12996 0.27948 -4.16599 - O 1.09381 2.57109 -3.39268 - H 0.48987 3.27346 -3.14065 - C -3.24390 0.33269 -3.86730 - H -3.60251 1.32067 -4.06785 - H -3.64797 -0.34662 -4.58852 - H -3.54962 0.03460 -2.88619 - C 0.32520 -0.85358 -4.42676 - C -1.07258 -0.83972 -4.34906 - C -1.73633 0.31775 -3.95112 - C -1.00591 1.46774 -3.62865 - C 0.38425 1.45398 -3.70592 - C 1.05168 0.29018 -4.10606 - H 0.84000 -1.75139 -4.73545 - H -1.63607 -1.72690 -4.59782 - H -1.52071 2.36558 -3.31997 - H 2.13003 0.27946 -4.16597 - O 1.09381 2.57107 -3.39267 - H 0.48989 3.27354 -3.14064 - C -3.24397 0.33267 -3.86730 - H -3.60253 1.32068 -4.06787 - H -3.64802 -0.34662 -4.58852 - H -3.54959 0.03462 -2.88618 - C 0.32518 -0.85357 -4.42676 - C -1.07260 -0.83970 -4.34905 - C -1.73632 0.31774 -3.95111 - C -1.00589 1.46773 -3.62865 - C 0.38422 1.45396 -3.70592 - C 1.05167 0.29016 -4.10607 - H 0.84000 -1.75137 -4.73542 - H -1.63606 -1.72683 -4.59779 - H -1.52070 2.36557 -3.31996 - H 2.12991 0.27950 -4.16595 - O 1.09378 2.57108 -3.39269 - H 0.48989 3.27346 -3.14061 - C -3.24389 0.33268 -3.86730 - H -3.60248 1.32069 -4.06785 - H -3.64795 -0.34664 -4.58855 - H -3.54957 0.03462 -2.88617 - C 0.32518 -0.85361 -4.42676 - C -1.07260 -0.83974 -4.34907 - C -1.73632 0.31774 -3.95111 - C -1.00590 1.46776 -3.62865 - C 0.38423 1.45396 -3.70591 - C 1.05169 0.29015 -4.10605 - H 0.83997 -1.75139 -4.73543 - H -1.63608 -1.72685 -4.59781 - H -1.52072 2.36559 -3.31997 - H 2.12995 0.27947 -4.16599 - O 1.09381 2.57113 -3.39267 - H 0.48990 3.27350 -3.14063 - C -3.24393 0.33267 -3.86732 - H -3.60249 1.32064 -4.06784 - H -3.64796 -0.34664 -4.58854 - H -3.54960 0.03462 -2.88617 - C 0.32519 -0.85357 -4.42675 - C -1.07259 -0.83973 -4.34906 - C -1.73633 0.31774 -3.95112 - C -1.00591 1.46775 -3.62865 - C 0.38422 1.45396 -3.70592 - C 1.05169 0.29015 -4.10605 - H 0.84001 -1.75138 -4.73544 - H -1.63605 -1.72685 -4.59779 - H -1.52073 2.36558 -3.31998 - H 2.12994 0.27949 -4.16599 - O 1.09380 2.57107 -3.39266 - H 0.48988 3.27350 -3.14063 - C -3.24393 0.33270 -3.86733 - H -3.60251 1.32068 -4.06784 - H -3.64797 -0.34661 -4.58853 - H -3.54957 0.03462 -2.88616 - C 0.32516 -0.85357 -4.42676 - C -1.07260 -0.83971 -4.34906 - C -1.73632 0.31776 -3.95110 - C -1.00591 1.46773 -3.62865 - C 0.38423 1.45395 -3.70592 - C 1.05166 0.29016 -4.10605 - H 0.83998 -1.75137 -4.73544 - H -1.63605 -1.72684 -4.59780 - H -1.52071 2.36553 -3.31997 - H 2.12994 0.27951 -4.16597 - O 1.09380 2.57107 -3.39268 - H 0.48990 3.27348 -3.14064 - C -3.24389 0.33269 -3.86733 - H -3.60249 1.32065 -4.06785 - H -3.64794 -0.34663 -4.58848 - H -3.54960 0.03463 -2.88622 - C 0.32519 -0.85358 -4.42674 - C -1.07260 -0.83970 -4.34906 - C -1.73631 0.31776 -3.95111 - C -1.00590 1.46773 -3.62865 - C 0.38421 1.45395 -3.70591 - C 1.05165 0.29016 -4.10606 - H 0.83995 -1.75136 -4.73541 - H -1.63606 -1.72683 -4.59780 - H -1.52070 2.36555 -3.31997 - H 2.12992 0.27949 -4.16595 - O 1.09380 2.57108 -3.39269 - H 0.48990 3.27345 -3.14063 - C -3.24389 0.33268 -3.86732 - H -3.60248 1.32065 -4.06783 - H -3.64794 -0.34662 -4.58853 - H -3.54958 0.03460 -2.88617 - C 0.32517 -0.85359 -4.42675 - C -1.07259 -0.83975 -4.34906 - C -1.73634 0.31773 -3.95110 - C -1.00590 1.46774 -3.62864 - C 0.38425 1.45397 -3.70592 - C 1.05166 0.29017 -4.10604 - H 0.84003 -1.75143 -4.73545 - H -1.63606 -1.72685 -4.59781 - H -1.52070 2.36557 -3.31996 - H 2.12998 0.27948 -4.16597 - O 1.09382 2.57112 -3.39267 - H 0.48990 3.27351 -3.14063 - C -3.24394 0.33268 -3.86734 - H -3.60250 1.32069 -4.06784 - H -3.64795 -0.34663 -4.58851 - H -3.54954 0.03462 -2.88620 - C 0.32518 -0.85357 -4.42675 - C -1.07260 -0.83974 -4.34907 - C -1.73631 0.31776 -3.95109 - C -1.00589 1.46776 -3.62865 - C 0.38424 1.45396 -3.70593 - C 1.05168 0.29016 -4.10605 - H 0.83998 -1.75136 -4.73542 - H -1.63607 -1.72688 -4.59782 - H -1.52070 2.36558 -3.31997 - H 2.12997 0.27950 -4.16598 - O 1.09377 2.57107 -3.39268 - H 0.48992 3.27351 -3.14062 - C -3.24392 0.33269 -3.86733 - H -3.60249 1.32066 -4.06784 - H -3.64798 -0.34665 -4.58854 - H -3.54956 0.03462 -2.88617 - C 0.32517 -0.85356 -4.42676 - C -1.07261 -0.83973 -4.34906 - C -1.73633 0.31774 -3.95112 - C -1.00589 1.46774 -3.62866 - C 0.38424 1.45397 -3.70592 - C 1.05167 0.29017 -4.10605 - H 0.83996 -1.75136 -4.73542 - H -1.63610 -1.72688 -4.59781 - H -1.52070 2.36558 -3.31998 - H 2.12990 0.27950 -4.16598 - O 1.09382 2.57106 -3.39269 - H 0.48987 3.27352 -3.14062 - C -3.24391 0.33268 -3.86729 - H -3.60251 1.32065 -4.06783 - H -3.64800 -0.34666 -4.58856 - H -3.54961 0.03461 -2.88620 - C 0.32517 -0.85356 -4.42674 - C -1.07259 -0.83972 -4.34906 - C -1.73629 0.31776 -3.95111 - C -1.00590 1.46774 -3.62865 - C 0.38423 1.45394 -3.70592 - C 1.05164 0.29016 -4.10606 - H 0.83999 -1.75139 -4.73545 - H -1.63606 -1.72685 -4.59781 - H -1.52071 2.36554 -3.31998 - H 2.12997 0.27945 -4.16598 - O 1.09379 2.57108 -3.39268 - H 0.48989 3.27347 -3.14063 - C -3.24391 0.33268 -3.86732 - H -3.60247 1.32065 -4.06786 - H -3.64798 -0.34666 -4.58855 - H -3.54952 0.03464 -2.88617 - C 0.32518 -0.85357 -4.42675 - C -1.07258 -0.83974 -4.34907 - C -1.73630 0.31775 -3.95110 - C -1.00590 1.46775 -3.62866 - C 0.38422 1.45394 -3.70592 - C 1.05167 0.29017 -4.10603 - H 0.84000 -1.75142 -4.73544 - H -1.63607 -1.72685 -4.59782 - H -1.52070 2.36556 -3.31997 - H 2.12994 0.27950 -4.16598 - O 1.09379 2.57108 -3.39269 - H 0.48988 3.27348 -3.14064 - C -3.24392 0.33268 -3.86730 - H -3.60247 1.32068 -4.06784 - H -3.64798 -0.34663 -4.58855 - H -3.54956 0.03462 -2.88618 - C 0.32519 -0.85357 -4.42677 - C -1.07259 -0.83971 -4.34906 - C -1.73633 0.31775 -3.95111 - C -1.00589 1.46773 -3.62866 - C 0.38423 1.45396 -3.70592 - C 1.05169 0.29016 -4.10603 - H 0.83999 -1.75134 -4.73544 - H -1.63606 -1.72687 -4.59780 - H -1.52068 2.36555 -3.31999 - H 2.12991 0.27949 -4.16598 - O 1.09380 2.57108 -3.39268 - H 0.48991 3.27346 -3.14064 - C -3.24393 0.33268 -3.86731 - H -3.60249 1.32066 -4.06786 - H -3.64797 -0.34664 -4.58853 - H -3.54959 0.03463 -2.88617 - C 0.32516 -0.85359 -4.42675 - C -1.07259 -0.83972 -4.34907 - C -1.73630 0.31775 -3.95109 - C -1.00590 1.46774 -3.62866 - C 0.38422 1.45395 -3.70591 - C 1.05166 0.29017 -4.10604 - H 0.83998 -1.75143 -4.73544 - H -1.63607 -1.72686 -4.59783 - H -1.52071 2.36554 -3.31998 - H 2.12994 0.27947 -4.16598 - O 1.09378 2.57109 -3.39268 - H 0.48987 3.27346 -3.14064 - C -3.24388 0.33270 -3.86733 - H -3.60249 1.32066 -4.06784 - H -3.64794 -0.34664 -4.58853 - H -3.54957 0.03461 -2.88616 - C 0.32518 -0.85357 -4.42674 - C -1.07258 -0.83972 -4.34907 - C -1.73633 0.31775 -3.95111 - C -1.00589 1.46774 -3.62865 - C 0.38422 1.45395 -3.70591 - C 1.05167 0.29016 -4.10606 - H 0.83999 -1.75138 -4.73540 - H -1.63606 -1.72683 -4.59782 - H -1.52070 2.36557 -3.31996 - H 2.12997 0.27947 -4.16601 - O 1.09377 2.57108 -3.39267 - H 0.48989 3.27349 -3.14065 - C -3.24388 0.33269 -3.86733 - H -3.60251 1.32067 -4.06786 - H -3.64800 -0.34662 -4.58853 - H -3.54959 0.03458 -2.88617 - C 0.32521 -0.85360 -4.42676 - C -1.07259 -0.83971 -4.34905 - C -1.73632 0.31774 -3.95110 - C -1.00589 1.46774 -3.62865 - C 0.38424 1.45398 -3.70592 - C 1.05165 0.29016 -4.10604 - H 0.83997 -1.75140 -4.73543 - H -1.63607 -1.72688 -4.59782 - H -1.52072 2.36556 -3.31997 - H 2.12994 0.27948 -4.16597 - O 1.09377 2.57108 -3.39269 - H 0.48991 3.27352 -3.14061 - C -3.24391 0.33269 -3.86733 - H -3.60255 1.32069 -4.06786 - H -3.64798 -0.34664 -4.58854 - H -3.54952 0.03462 -2.88616 - C 0.32518 -0.85358 -4.42677 - C -1.07258 -0.83971 -4.34906 - C -1.73632 0.31774 -3.95110 - C -1.00589 1.46773 -3.62865 - C 0.38423 1.45396 -3.70593 - C 1.05166 0.29016 -4.10605 - H 0.83998 -1.75141 -4.73546 - H -1.63604 -1.72682 -4.59780 - H -1.52070 2.36560 -3.31995 - H 2.12995 0.27948 -4.16594 - O 1.09380 2.57108 -3.39267 - H 0.48987 3.27348 -3.14066 - C -3.24394 0.33268 -3.86731 - H -3.60252 1.32068 -4.06787 - H -3.64790 -0.34662 -4.58852 - H -3.54954 0.03461 -2.88616 - C 0.32516 -0.85356 -4.42674 - C -1.07259 -0.83972 -4.34906 - C -1.73632 0.31776 -3.95110 - C -1.00589 1.46772 -3.62866 - C 0.38421 1.45394 -3.70593 - C 1.05166 0.29016 -4.10605 - H 0.83997 -1.75139 -4.73543 - H -1.63607 -1.72686 -4.59783 - H -1.52072 2.36557 -3.31998 - H 2.12989 0.27948 -4.16598 - O 1.09380 2.57109 -3.39267 - H 0.48988 3.27347 -3.14065 - C -3.24389 0.33268 -3.86733 - H -3.60249 1.32065 -4.06783 - H -3.64796 -0.34664 -4.58852 - H -3.54954 0.03463 -2.88620 - C 0.32519 -0.85360 -4.42675 - C -1.07261 -0.83973 -4.34906 - C -1.73634 0.31773 -3.95112 - C -1.00589 1.46775 -3.62864 - C 0.38424 1.45396 -3.70592 - C 1.05168 0.29018 -4.10604 - H 0.84000 -1.75141 -4.73542 - H -1.63609 -1.72686 -4.59782 - H -1.52069 2.36560 -3.31996 - H 2.12995 0.27947 -4.16600 - O 1.09378 2.57109 -3.39269 - H 0.48987 3.27346 -3.14063 - C -3.24389 0.33268 -3.86730 - H -3.60255 1.32068 -4.06785 - H -3.64799 -0.34664 -4.58855 - H -3.54956 0.03460 -2.88619 - C 0.32518 -0.85357 -4.42675 - C -1.07260 -0.83973 -4.34906 - C -1.73631 0.31776 -3.95111 - C -1.00589 1.46774 -3.62865 - C 0.38425 1.45395 -3.70591 - C 1.05165 0.29016 -4.10604 - H 0.84002 -1.75139 -4.73542 - H -1.63607 -1.72686 -4.59780 - H -1.52071 2.36555 -3.31995 - H 2.12995 0.27950 -4.16599 - O 1.09378 2.57107 -3.39269 - H 0.48990 3.27349 -3.14063 - C -3.24391 0.33269 -3.86732 - H -3.60252 1.32070 -4.06784 - H -3.64796 -0.34664 -4.58854 - H -3.54953 0.03462 -2.88618 - C 0.32518 -0.85358 -4.42674 - C -1.07259 -0.83971 -4.34906 - C -1.73631 0.31774 -3.95110 - C -1.00592 1.46775 -3.62866 - C 0.38424 1.45395 -3.70591 - C 1.05167 0.29017 -4.10607 - H 0.83998 -1.75137 -4.73541 - H -1.63608 -1.72687 -4.59781 - H -1.52072 2.36556 -3.31996 - H 2.12993 0.27949 -4.16598 - O 1.09380 2.57107 -3.39269 - H 0.48989 3.27349 -3.14062 - C -3.24391 0.33268 -3.86730 - H -3.60248 1.32067 -4.06784 - H -3.64795 -0.34663 -4.58854 - H -3.54958 0.03462 -2.88618 - C 0.32519 -0.85357 -4.42676 - C -1.07259 -0.83972 -4.34907 - C -1.73632 0.31776 -3.95110 - C -1.00590 1.46773 -3.62864 - C 0.38422 1.45393 -3.70592 - C 1.05166 0.29016 -4.10605 - H 0.83999 -1.75136 -4.73543 - H -1.63605 -1.72685 -4.59780 - H -1.52072 2.36555 -3.31996 - H 2.12995 0.27947 -4.16596 - O 1.09379 2.57108 -3.39269 - H 0.48988 3.27349 -3.14064 - C -3.24389 0.33270 -3.86730 - H -3.60253 1.32069 -4.06785 - H -3.64795 -0.34664 -4.58851 - H -3.54954 0.03464 -2.88621 - C 0.32517 -0.85356 -4.42674 - C -1.07260 -0.83973 -4.34907 - C -1.73634 0.31774 -3.95111 - C -1.00589 1.46774 -3.62865 - C 0.38427 1.45397 -3.70591 - C 1.05167 0.29017 -4.10606 - H 0.83994 -1.75136 -4.73544 - H -1.63604 -1.72684 -4.59780 - H -1.52069 2.36557 -3.31997 - H 2.12997 0.27949 -4.16600 - O 1.09382 2.57108 -3.39267 - H 0.48991 3.27349 -3.14065 - C -3.24395 0.33265 -3.86732 - H -3.60253 1.32068 -4.06788 - H -3.64792 -0.34667 -4.58855 - H -3.54952 0.03463 -2.88617 - C 0.32517 -0.85357 -4.42672 - C -1.07259 -0.83969 -4.34904 - C -1.73632 0.31773 -3.95110 - C -1.00590 1.46772 -3.62866 - C 0.38422 1.45395 -3.70593 - C 1.05167 0.29018 -4.10606 - H 0.83998 -1.75140 -4.73544 - H -1.63609 -1.72687 -4.59782 - H -1.52072 2.36554 -3.31998 - H 2.12992 0.27951 -4.16598 - O 1.09379 2.57107 -3.39269 - H 0.48988 3.27346 -3.14065 - C -3.24389 0.33267 -3.86731 - H -3.60249 1.32067 -4.06784 - H -3.64795 -0.34660 -4.58855 - H -3.54954 0.03462 -2.88620 - C 0.32520 -0.85359 -4.42676 - C -1.07259 -0.83972 -4.34906 - C -1.73635 0.31775 -3.95111 - C -1.00590 1.46775 -3.62865 - C 0.38423 1.45396 -3.70592 - C 1.05168 0.29016 -4.10603 - H 0.83997 -1.75141 -4.73542 - H -1.63608 -1.72684 -4.59781 - H -1.52070 2.36556 -3.31994 - H 2.12993 0.27948 -4.16598 - O 1.09379 2.57109 -3.39268 - H 0.48989 3.27351 -3.14064 - C -3.24390 0.33267 -3.86732 - H -3.60253 1.32067 -4.06784 - H -3.64801 -0.34666 -4.58855 - H -3.54958 0.03462 -2.88617 - C 0.32518 -0.85356 -4.42676 - C -1.07260 -0.83972 -4.34907 - C -1.73634 0.31774 -3.95111 - C -1.00590 1.46774 -3.62865 - C 0.38424 1.45398 -3.70592 - C 1.05166 0.29015 -4.10605 - H 0.84000 -1.75139 -4.73540 - H -1.63609 -1.72683 -4.59782 - H -1.52070 2.36556 -3.31998 - H 2.12992 0.27951 -4.16598 - O 1.09384 2.57109 -3.39266 - H 0.48992 3.27351 -3.14064 - C -3.24393 0.33265 -3.86733 - H -3.60249 1.32067 -4.06784 - H -3.64797 -0.34665 -4.58850 - H -3.54958 0.03462 -2.88619 - C 0.32517 -0.85358 -4.42674 - C -1.07258 -0.83971 -4.34905 - C -1.73632 0.31774 -3.95111 - C -1.00590 1.46773 -3.62866 - C 0.38423 1.45394 -3.70592 - C 1.05166 0.29017 -4.10605 - H 0.83994 -1.75133 -4.73542 - H -1.63608 -1.72684 -4.59783 - H -1.52072 2.36555 -3.31996 - H 2.12993 0.27948 -4.16600 - O 1.09380 2.57109 -3.39270 - H 0.48985 3.27348 -3.14064 - C -3.24388 0.33269 -3.86730 - H -3.60251 1.32066 -4.06786 - H -3.64798 -0.34663 -4.58854 - H -3.54966 0.03461 -2.88618 - C 0.32517 -0.85359 -4.42674 - C -1.07259 -0.83973 -4.34905 - C -1.73631 0.31774 -3.95111 - C -1.00588 1.46773 -3.62866 - C 0.38423 1.45396 -3.70592 - C 1.05165 0.29016 -4.10607 - H 0.83996 -1.75140 -4.73546 - H -1.63607 -1.72688 -4.59781 - H -1.52069 2.36556 -3.31999 - H 2.12991 0.27949 -4.16600 - O 1.09380 2.57112 -3.39268 - H 0.48988 3.27349 -3.14064 - C -3.24391 0.33268 -3.86731 - H -3.60250 1.32069 -4.06786 - H -3.64795 -0.34665 -4.58856 - H -3.54957 0.03461 -2.88620 - C 0.32517 -0.85356 -4.42676 - C -1.07259 -0.83973 -4.34905 - C -1.73632 0.31774 -3.95111 - C -1.00590 1.46775 -3.62866 - C 0.38424 1.45396 -3.70592 - C 1.05166 0.29017 -4.10605 - H 0.84001 -1.75142 -4.73544 - H -1.63606 -1.72684 -4.59781 - H -1.52069 2.36556 -3.31996 - H 2.12993 0.27946 -4.16597 - O 1.09380 2.57107 -3.39267 - H 0.48988 3.27347 -3.14064 - C -3.24391 0.33268 -3.86732 - H -3.60250 1.32066 -4.06784 - H -3.64794 -0.34663 -4.58852 - H -3.54957 0.03461 -2.88618 - C 0.32518 -0.85360 -4.42675 - C -1.07260 -0.83971 -4.34906 - C -1.73634 0.31773 -3.95111 - C -1.00588 1.46775 -3.62865 - C 0.38424 1.45396 -3.70593 - C 1.05168 0.29016 -4.10604 - H 0.84000 -1.75143 -4.73546 - H -1.63610 -1.72685 -4.59781 - H -1.52072 2.36559 -3.31996 - H 2.12992 0.27948 -4.16599 - O 1.09382 2.57111 -3.39269 - H 0.48991 3.27352 -3.14060 - C -3.24394 0.33266 -3.86731 - H -3.60252 1.32064 -4.06787 - H -3.64798 -0.34668 -4.58857 - H -3.54960 0.03464 -2.88615 - C 0.32518 -0.85355 -4.42675 - C -1.07259 -0.83971 -4.34907 - C -1.73632 0.31774 -3.95113 - C -1.00589 1.46774 -3.62865 - C 0.38423 1.45395 -3.70591 - C 1.05165 0.29016 -4.10605 - H 0.83998 -1.75139 -4.73542 - H -1.63606 -1.72684 -4.59781 - H -1.52069 2.36555 -3.31997 - H 2.12987 0.27949 -4.16594 - O 1.09378 2.57107 -3.39267 - H 0.48989 3.27350 -3.14065 - C -3.24390 0.33267 -3.86733 - H -3.60249 1.32065 -4.06781 - H -3.64796 -0.34662 -4.58853 - H -3.54952 0.03464 -2.88618 - C 0.32517 -0.85359 -4.42676 - C -1.07257 -0.83972 -4.34905 - C -1.73632 0.31775 -3.95112 - C -1.00588 1.46775 -3.62865 - C 0.38422 1.45395 -3.70592 - C 1.05166 0.29016 -4.10604 - H 0.84000 -1.75139 -4.73543 - H -1.63603 -1.72685 -4.59783 - H -1.52069 2.36555 -3.31999 - H 2.12991 0.27949 -4.16598 - O 1.09380 2.57108 -3.39267 - H 0.48990 3.27349 -3.14064 - C -3.24393 0.33268 -3.86732 - H -3.60255 1.32067 -4.06782 - H -3.64797 -0.34663 -4.58855 - H -3.54956 0.03464 -2.88617 - C 0.32520 -0.85357 -4.42675 - C -1.07260 -0.83969 -4.34906 - C -1.73632 0.31774 -3.95111 - C -1.00591 1.46774 -3.62866 - C 0.38426 1.45396 -3.70591 - C 1.05165 0.29017 -4.10605 - H 0.84000 -1.75144 -4.73544 - H -1.63608 -1.72689 -4.59780 - H -1.52070 2.36553 -3.31997 - H 2.12996 0.27948 -4.16600 - O 1.09380 2.57106 -3.39269 - H 0.48989 3.27347 -3.14061 - C -3.24393 0.33268 -3.86732 - H -3.60246 1.32067 -4.06787 - H -3.64796 -0.34665 -4.58852 - H -3.54955 0.03462 -2.88619 - C 0.32520 -0.85357 -4.42676 - C -1.07259 -0.83972 -4.34907 - C -1.73632 0.31775 -3.95110 - C -1.00590 1.46774 -3.62865 - C 0.38424 1.45396 -3.70591 - C 1.05168 0.29015 -4.10603 - H 0.84001 -1.75140 -4.73544 - H -1.63604 -1.72685 -4.59783 - H -1.52071 2.36556 -3.31998 - H 2.12996 0.27950 -4.16599 - O 1.09378 2.57108 -3.39271 - H 0.48987 3.27350 -3.14065 - C -3.24393 0.33269 -3.86730 - H -3.60249 1.32067 -4.06783 - H -3.64800 -0.34660 -4.58853 - H -3.54955 0.03464 -2.88622 - C 0.32519 -0.85359 -4.42675 - C -1.07259 -0.83972 -4.34907 - C -1.73632 0.31775 -3.95111 - C -1.00589 1.46775 -3.62864 - C 0.38423 1.45396 -3.70592 - C 1.05167 0.29015 -4.10605 - H 0.84001 -1.75140 -4.73543 - H -1.63610 -1.72684 -4.59780 - H -1.52071 2.36557 -3.31997 - H 2.12998 0.27951 -4.16598 - O 1.09381 2.57110 -3.39268 - H 0.48988 3.27346 -3.14063 - C -3.24396 0.33266 -3.86732 - H -3.60252 1.32068 -4.06784 - H -3.64798 -0.34664 -4.58853 - H -3.54963 0.03460 -2.88617 - C 0.32519 -0.85356 -4.42673 - C -1.07259 -0.83974 -4.34905 - C -1.73634 0.31773 -3.95111 - C -1.00590 1.46774 -3.62865 - C 0.38424 1.45396 -3.70593 - C 1.05166 0.29015 -4.10604 - H 0.83999 -1.75138 -4.73543 - H -1.63606 -1.72685 -4.59782 - H -1.52070 2.36554 -3.31998 - H 2.12997 0.27948 -4.16599 - O 1.09381 2.57109 -3.39269 - H 0.48988 3.27345 -3.14062 - C -3.24392 0.33269 -3.86732 - H -3.60253 1.32068 -4.06784 - H -3.64798 -0.34663 -4.58854 - H -3.54956 0.03460 -2.88618 - C 0.32519 -0.85357 -4.42676 - C -1.07258 -0.83970 -4.34905 - C -1.73629 0.31777 -3.95113 - C -1.00588 1.46774 -3.62865 - C 0.38421 1.45394 -3.70593 - C 1.05165 0.29018 -4.10605 - H 0.83999 -1.75137 -4.73542 - H -1.63608 -1.72684 -4.59781 - H -1.52070 2.36556 -3.31997 - H 2.12993 0.27950 -4.16597 - O 1.09377 2.57105 -3.39267 - H 0.48988 3.27341 -3.14065 - C -3.24392 0.33269 -3.86729 - H -3.60250 1.32065 -4.06786 - H -3.64791 -0.34664 -4.58852 - H -3.54954 0.03464 -2.88618 - C 0.32518 -0.85356 -4.42674 - C -1.07259 -0.83972 -4.34905 - C -1.73634 0.31774 -3.95111 - C -1.00590 1.46774 -3.62865 - C 0.38424 1.45395 -3.70593 - C 1.05168 0.29017 -4.10605 - H 0.83998 -1.75137 -4.73544 - H -1.63605 -1.72686 -4.59782 - H -1.52069 2.36555 -3.31998 - H 2.12994 0.27950 -4.16593 - O 1.09379 2.57107 -3.39269 - H 0.48990 3.27350 -3.14062 - C -3.24393 0.33268 -3.86732 - H -3.60246 1.32063 -4.06783 - H -3.64794 -0.34661 -4.58853 - H -3.54960 0.03463 -2.88615 - C 0.32519 -0.85357 -4.42675 - C -1.07259 -0.83973 -4.34907 - C -1.73632 0.31775 -3.95110 - C -1.00590 1.46774 -3.62864 - C 0.38422 1.45396 -3.70593 - C 1.05168 0.29015 -4.10606 - H 0.83994 -1.75142 -4.73543 - H -1.63607 -1.72684 -4.59781 - H -1.52072 2.36555 -3.31998 - H 2.12995 0.27949 -4.16598 - O 1.09379 2.57109 -3.39267 - H 0.48989 3.27350 -3.14063 - C -3.24391 0.33268 -3.86731 - H -3.60250 1.32067 -4.06784 - H -3.64794 -0.34665 -4.58853 - H -3.54956 0.03461 -2.88620 diff --git a/new_cyclo.xyz.new2 b/new_cyclo.xyz.new2 deleted file mode 100644 index dd0ca8a..0000000 --- a/new_cyclo.xyz.new2 +++ /dev/null @@ -1,1782 +0,0 @@ -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32518 -0.85357 -4.42676 - C -1.07260 -0.83974 -4.34908 - C -1.73631 0.31774 -3.95110 - C -1.00591 1.46774 -3.62865 - C 0.38423 1.45395 -3.70591 - C 1.05166 0.29016 -4.10605 - H 0.83995 -1.75138 -4.73542 - H -1.63606 -1.72686 -4.59780 - H -1.52070 2.36556 -3.31997 - H 2.12991 0.27949 -4.16599 - O 1.09380 2.57109 -3.39268 - H 0.48988 3.27349 -3.14062 - C -3.24390 0.33270 -3.86732 - H -3.60253 1.32066 -4.06786 - H -3.64797 -0.34663 -4.58853 - H -3.54955 0.03462 -2.88619 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32518 -0.85355 -4.42673 - C -1.07259 -0.83973 -4.34908 - C -1.73629 0.31775 -3.95111 - C -1.00591 1.46772 -3.62865 - C 0.38426 1.45397 -3.70591 - C 1.05167 0.29016 -4.10605 - H 0.83998 -1.75141 -4.73542 - H -1.63606 -1.72684 -4.59780 - H -1.52071 2.36556 -3.31997 - H 2.12995 0.27950 -4.16599 - O 1.09380 2.57108 -3.39269 - H 0.48991 3.27347 -3.14062 - C -3.24396 0.33270 -3.86732 - H -3.60249 1.32065 -4.06785 - H -3.64803 -0.34666 -4.58855 - H -3.54959 0.03460 -2.88617 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32519 -0.85358 -4.42676 - C -1.07258 -0.83969 -4.34907 - C -1.73630 0.31774 -3.95111 - C -1.00589 1.46775 -3.62865 - C 0.38424 1.45395 -3.70592 - C 1.05164 0.29017 -4.10605 - H 0.83997 -1.75140 -4.73543 - H -1.63608 -1.72689 -4.59781 - H -1.52070 2.36555 -3.31997 - H 2.12995 0.27949 -4.16599 - O 1.09380 2.57107 -3.39267 - H 0.48988 3.27345 -3.14065 - C -3.24393 0.33268 -3.86731 - H -3.60250 1.32066 -4.06785 - H -3.64797 -0.34665 -4.58855 - H -3.54958 0.03462 -2.88617 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32518 -0.85357 -4.42674 - C -1.07259 -0.83973 -4.34907 - C -1.73632 0.31775 -3.95111 - C -1.00590 1.46774 -3.62865 - C 0.38421 1.45395 -3.70592 - C 1.05169 0.29017 -4.10605 - H 0.84000 -1.75141 -4.73545 - H -1.63607 -1.72689 -4.59781 - H -1.52071 2.36555 -3.31997 - H 2.12990 0.27947 -4.16599 - O 1.09379 2.57109 -3.39269 - H 0.48992 3.27350 -3.14062 - C -3.24391 0.33268 -3.86731 - H -3.60249 1.32066 -4.06787 - H -3.64792 -0.34663 -4.58854 - H -3.54957 0.03462 -2.88617 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32518 -0.85360 -4.42674 - C -1.07258 -0.83972 -4.34906 - C -1.73632 0.31775 -3.95112 - C -1.00588 1.46774 -3.62865 - C 0.38423 1.45397 -3.70592 - C 1.05166 0.29017 -4.10605 - H 0.83998 -1.75144 -4.73545 - H -1.63604 -1.72684 -4.59784 - H -1.52071 2.36561 -3.31996 - H 2.12994 0.27951 -4.16599 - O 1.09378 2.57109 -3.39267 - H 0.48990 3.27353 -3.14062 - C -3.24393 0.33268 -3.86731 - H -3.60247 1.32067 -4.06787 - H -3.64793 -0.34664 -4.58853 - H -3.54951 0.03465 -2.88617 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32515 -0.85356 -4.42674 - C -1.07259 -0.83973 -4.34904 - C -1.73630 0.31775 -3.95110 - C -1.00589 1.46774 -3.62865 - C 0.38421 1.45396 -3.70594 - C 1.05166 0.29017 -4.10604 - H 0.83998 -1.75140 -4.73546 - H -1.63608 -1.72684 -4.59779 - H -1.52069 2.36556 -3.31998 - H 2.12995 0.27950 -4.16599 - O 1.09377 2.57106 -3.39269 - H 0.48990 3.27348 -3.14062 - C -3.24387 0.33268 -3.86732 - H -3.60246 1.32067 -4.06785 - H -3.64792 -0.34664 -4.58857 - H -3.54951 0.03462 -2.88619 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32519 -0.85357 -4.42675 - C -1.07261 -0.83973 -4.34905 - C -1.73632 0.31775 -3.95112 - C -1.00591 1.46775 -3.62866 - C 0.38422 1.45395 -3.70592 - C 1.05166 0.29017 -4.10605 - H 0.83998 -1.75141 -4.73546 - H -1.63608 -1.72685 -4.59781 - H -1.52070 2.36556 -3.31999 - H 2.12995 0.27948 -4.16601 - O 1.09379 2.57109 -3.39267 - H 0.48987 3.27348 -3.14065 - C -3.24388 0.33267 -3.86731 - H -3.60251 1.32069 -4.06785 - H -3.64794 -0.34662 -4.58854 - H -3.54960 0.03460 -2.88617 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32518 -0.85358 -4.42676 - C -1.07259 -0.83970 -4.34905 - C -1.73632 0.31774 -3.95110 - C -1.00590 1.46773 -3.62866 - C 0.38423 1.45395 -3.70593 - C 1.05167 0.29015 -4.10607 - H 0.84000 -1.75141 -4.73542 - H -1.63604 -1.72680 -4.59782 - H -1.52072 2.36557 -3.31995 - H 2.12996 0.27949 -4.16599 - O 1.09380 2.57108 -3.39267 - H 0.48987 3.27355 -3.14065 - C -3.24393 0.33270 -3.86730 - H -3.60250 1.32068 -4.06784 - H -3.64797 -0.34665 -4.58854 - H -3.54962 0.03462 -2.88618 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32518 -0.85357 -4.42674 - C -1.07258 -0.83971 -4.34906 - C -1.73634 0.31774 -3.95111 - C -1.00588 1.46774 -3.62865 - C 0.38421 1.45395 -3.70593 - C 1.05167 0.29015 -4.10606 - H 0.83997 -1.75137 -4.73543 - H -1.63608 -1.72683 -4.59782 - H -1.52072 2.36558 -3.31997 - H 2.12994 0.27948 -4.16598 - O 1.09383 2.57110 -3.39267 - H 0.48990 3.27348 -3.14065 - C -3.24394 0.33266 -3.86731 - H -3.60253 1.32066 -4.06786 - H -3.64794 -0.34665 -4.58853 - H -3.54956 0.03461 -2.88619 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32517 -0.85357 -4.42676 - C -1.07261 -0.83974 -4.34907 - C -1.73633 0.31774 -3.95112 - C -1.00591 1.46775 -3.62865 - C 0.38423 1.45396 -3.70592 - C 1.05166 0.29015 -4.10606 - H 0.83997 -1.75141 -4.73543 - H -1.63606 -1.72687 -4.59781 - H -1.52072 2.36559 -3.31997 - H 2.12995 0.27949 -4.16600 - O 1.09382 2.57110 -3.39266 - H 0.48988 3.27351 -3.14061 - C -3.24390 0.33269 -3.86732 - H -3.60251 1.32068 -4.06787 - H -3.64796 -0.34664 -4.58852 - H -3.54958 0.03460 -2.88618 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32516 -0.85358 -4.42677 - C -1.07261 -0.83973 -4.34906 - C -1.73633 0.31774 -3.95111 - C -1.00588 1.46775 -3.62866 - C 0.38424 1.45394 -3.70593 - C 1.05165 0.29017 -4.10603 - H 0.83998 -1.75139 -4.73546 - H -1.63606 -1.72684 -4.59782 - H -1.52070 2.36556 -3.31998 - H 2.12993 0.27950 -4.16600 - O 1.09381 2.57108 -3.39267 - H 0.48992 3.27350 -3.14066 - C -3.24391 0.33269 -3.86732 - H -3.60248 1.32064 -4.06787 - H -3.64796 -0.34666 -4.58854 - H -3.54956 0.03462 -2.88619 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32519 -0.85359 -4.42674 - C -1.07259 -0.83970 -4.34907 - C -1.73632 0.31775 -3.95109 - C -1.00591 1.46775 -3.62866 - C 0.38424 1.45396 -3.70591 - C 1.05168 0.29015 -4.10605 - H 0.83996 -1.75138 -4.73544 - H -1.63607 -1.72684 -4.59781 - H -1.52068 2.36559 -3.31999 - H 2.12994 0.27948 -4.16597 - O 1.09376 2.57107 -3.39268 - H 0.48986 3.27347 -3.14063 - C -3.24388 0.33269 -3.86734 - H -3.60246 1.32064 -4.06783 - H -3.64798 -0.34663 -4.58852 - H -3.54961 0.03460 -2.88617 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32517 -0.85356 -4.42675 - C -1.07259 -0.83968 -4.34907 - C -1.73632 0.31774 -3.95111 - C -1.00590 1.46773 -3.62865 - C 0.38424 1.45395 -3.70592 - C 1.05165 0.29016 -4.10605 - H 0.83997 -1.75138 -4.73542 - H -1.63606 -1.72686 -4.59779 - H -1.52069 2.36554 -3.31997 - H 2.12995 0.27950 -4.16596 - O 1.09375 2.57107 -3.39269 - H 0.48986 3.27342 -3.14063 - C -3.24385 0.33268 -3.86731 - H -3.60245 1.32068 -4.06785 - H -3.64792 -0.34661 -4.58852 - H -3.54952 0.03463 -2.88618 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32518 -0.85358 -4.42676 - C -1.07258 -0.83972 -4.34906 - C -1.73631 0.31774 -3.95110 - C -1.00590 1.46775 -3.62865 - C 0.38422 1.45396 -3.70592 - C 1.05167 0.29016 -4.10606 - H 0.84001 -1.75143 -4.73545 - H -1.63605 -1.72686 -4.59781 - H -1.52073 2.36559 -3.31995 - H 2.12995 0.27948 -4.16599 - O 1.09378 2.57109 -3.39268 - H 0.48989 3.27349 -3.14063 - C -3.24391 0.33267 -3.86731 - H -3.60253 1.32068 -4.06788 - H -3.64796 -0.34661 -4.58853 - H -3.54963 0.03462 -2.88614 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32520 -0.85358 -4.42675 - C -1.07258 -0.83973 -4.34903 - C -1.73632 0.31776 -3.95111 - C -1.00589 1.46774 -3.62865 - C 0.38423 1.45395 -3.70592 - C 1.05167 0.29016 -4.10606 - H 0.83998 -1.75139 -4.73543 - H -1.63607 -1.72687 -4.59781 - H -1.52071 2.36556 -3.31998 - H 2.12995 0.27950 -4.16597 - O 1.09381 2.57109 -3.39269 - H 0.48990 3.27348 -3.14060 - C -3.24397 0.33268 -3.86732 - H -3.60256 1.32068 -4.06785 - H -3.64798 -0.34663 -4.58855 - H -3.54955 0.03462 -2.88616 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32518 -0.85359 -4.42675 - C -1.07260 -0.83972 -4.34907 - C -1.73631 0.31775 -3.95111 - C -1.00590 1.46775 -3.62865 - C 0.38423 1.45395 -3.70590 - C 1.05166 0.29016 -4.10605 - H 0.83999 -1.75137 -4.73542 - H -1.63607 -1.72684 -4.59781 - H -1.52069 2.36555 -3.31997 - H 2.12996 0.27947 -4.16598 - O 1.09380 2.57109 -3.39268 - H 0.48989 3.27348 -3.14063 - C -3.24391 0.33268 -3.86733 - H -3.60251 1.32067 -4.06784 - H -3.64798 -0.34664 -4.58855 - H -3.54955 0.03461 -2.88617 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32517 -0.85357 -4.42675 - C -1.07260 -0.83972 -4.34907 - C -1.73632 0.31773 -3.95112 - C -1.00589 1.46774 -3.62866 - C 0.38424 1.45397 -3.70591 - C 1.05166 0.29016 -4.10604 - H 0.83995 -1.75138 -4.73541 - H -1.63609 -1.72688 -4.59782 - H -1.52071 2.36555 -3.31997 - H 2.12991 0.27950 -4.16596 - O 1.09379 2.57109 -3.39268 - H 0.48990 3.27351 -3.14061 - C -3.24389 0.33267 -3.86732 - H -3.60254 1.32068 -4.06783 - H -3.64796 -0.34664 -4.58850 - H -3.54958 0.03461 -2.88619 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32520 -0.85358 -4.42675 - C -1.07259 -0.83974 -4.34907 - C -1.73632 0.31775 -3.95112 - C -1.00588 1.46775 -3.62865 - C 0.38422 1.45396 -3.70592 - C 1.05168 0.29018 -4.10604 - H 0.83999 -1.75138 -4.73542 - H -1.63607 -1.72685 -4.59783 - H -1.52069 2.36557 -3.32000 - H 2.12998 0.27949 -4.16596 - O 1.09379 2.57107 -3.39268 - H 0.48988 3.27353 -3.14065 - C -3.24395 0.33268 -3.86731 - H -3.60248 1.32067 -4.06780 - H -3.64798 -0.34660 -4.58854 - H -3.54956 0.03460 -2.88618 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32518 -0.85359 -4.42676 - C -1.07260 -0.83976 -4.34906 - C -1.73631 0.31775 -3.95110 - C -1.00589 1.46773 -3.62865 - C 0.38424 1.45396 -3.70591 - C 1.05168 0.29017 -4.10604 - H 0.84000 -1.75140 -4.73545 - H -1.63610 -1.72689 -4.59782 - H -1.52068 2.36555 -3.31997 - H 2.12999 0.27950 -4.16598 - O 1.09377 2.57109 -3.39269 - H 0.48988 3.27350 -3.14063 - C -3.24392 0.33271 -3.86732 - H -3.60254 1.32068 -4.06786 - H -3.64804 -0.34665 -4.58853 - H -3.54954 0.03462 -2.88619 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32518 -0.85359 -4.42674 - C -1.07258 -0.83973 -4.34905 - C -1.73631 0.31776 -3.95111 - C -1.00590 1.46773 -3.62865 - C 0.38423 1.45396 -3.70593 - C 1.05166 0.29018 -4.10604 - H 0.83996 -1.75138 -4.73543 - H -1.63603 -1.72683 -4.59779 - H -1.52068 2.36556 -3.31996 - H 2.12994 0.27953 -4.16598 - O 1.09379 2.57108 -3.39269 - H 0.48991 3.27348 -3.14060 - C -3.24391 0.33269 -3.86732 - H -3.60252 1.32067 -4.06784 - H -3.64795 -0.34664 -4.58854 - H -3.54957 0.03464 -2.88618 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32520 -0.85358 -4.42675 - C -1.07257 -0.83971 -4.34907 - C -1.73631 0.31774 -3.95110 - C -1.00588 1.46773 -3.62866 - C 0.38422 1.45395 -3.70591 - C 1.05166 0.29018 -4.10605 - H 0.83998 -1.75137 -4.73542 - H -1.63607 -1.72686 -4.59778 - H -1.52069 2.36556 -3.31997 - H 2.12992 0.27948 -4.16597 - O 1.09378 2.57109 -3.39267 - H 0.48987 3.27342 -3.14060 - C -3.24394 0.33268 -3.86733 - H -3.60254 1.32064 -4.06786 - H -3.64797 -0.34663 -4.58852 - H -3.54957 0.03464 -2.88615 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32519 -0.85355 -4.42675 - C -1.07260 -0.83973 -4.34907 - C -1.73632 0.31773 -3.95110 - C -1.00589 1.46774 -3.62864 - C 0.38422 1.45395 -3.70594 - C 1.05166 0.29017 -4.10604 - H 0.83992 -1.75138 -4.73543 - H -1.63608 -1.72682 -4.59780 - H -1.52070 2.36557 -3.31998 - H 2.12994 0.27950 -4.16597 - O 1.09380 2.57108 -3.39268 - H 0.48987 3.27351 -3.14061 - C -3.24390 0.33268 -3.86733 - H -3.60250 1.32064 -4.06785 - H -3.64793 -0.34664 -4.58852 - H -3.54959 0.03463 -2.88617 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32519 -0.85358 -4.42675 - C -1.07261 -0.83973 -4.34908 - C -1.73631 0.31774 -3.95112 - C -1.00590 1.46774 -3.62865 - C 0.38424 1.45396 -3.70592 - C 1.05167 0.29016 -4.10603 - H 0.83998 -1.75139 -4.73543 - H -1.63608 -1.72688 -4.59782 - H -1.52072 2.36558 -3.31996 - H 2.12996 0.27949 -4.16600 - O 1.09381 2.57109 -3.39267 - H 0.48991 3.27350 -3.14063 - C -3.24394 0.33269 -3.86731 - H -3.60251 1.32066 -4.06787 - H -3.64799 -0.34667 -4.58855 - H -3.54963 0.03462 -2.88613 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32517 -0.85361 -4.42675 - C -1.07260 -0.83974 -4.34906 - C -1.73635 0.31774 -3.95111 - C -1.00589 1.46775 -3.62865 - C 0.38424 1.45395 -3.70593 - C 1.05167 0.29017 -4.10605 - H 0.83998 -1.75143 -4.73546 - H -1.63609 -1.72683 -4.59780 - H -1.52071 2.36558 -3.31996 - H 2.12997 0.27949 -4.16599 - O 1.09379 2.57111 -3.39267 - H 0.48988 3.27352 -3.14062 - C -3.24388 0.33269 -3.86732 - H -3.60254 1.32065 -4.06786 - H -3.64796 -0.34665 -4.58853 - H -3.54959 0.03462 -2.88619 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32517 -0.85359 -4.42675 - C -1.07259 -0.83974 -4.34906 - C -1.73632 0.31774 -3.95110 - C -1.00588 1.46773 -3.62865 - C 0.38423 1.45396 -3.70593 - C 1.05165 0.29016 -4.10605 - H 0.83994 -1.75138 -4.73545 - H -1.63606 -1.72686 -4.59780 - H -1.52071 2.36558 -3.31998 - H 2.12992 0.27948 -4.16599 - O 1.09379 2.57110 -3.39268 - H 0.48987 3.27344 -3.14065 - C -3.24390 0.33271 -3.86730 - H -3.60248 1.32063 -4.06786 - H -3.64796 -0.34663 -4.58854 - H -3.54957 0.03458 -2.88622 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32518 -0.85358 -4.42676 - C -1.07259 -0.83973 -4.34905 - C -1.73631 0.31776 -3.95111 - C -1.00589 1.46775 -3.62864 - C 0.38423 1.45396 -3.70593 - C 1.05167 0.29017 -4.10605 - H 0.84000 -1.75140 -4.73543 - H -1.63606 -1.72686 -4.59781 - H -1.52070 2.36557 -3.31994 - H 2.12996 0.27949 -4.16598 - O 1.09378 2.57107 -3.39267 - H 0.48990 3.27351 -3.14066 - C -3.24392 0.33269 -3.86734 - H -3.60251 1.32065 -4.06785 - H -3.64800 -0.34662 -4.58853 - H -3.54958 0.03461 -2.88617 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32518 -0.85357 -4.42676 - C -1.07258 -0.83973 -4.34907 - C -1.73635 0.31774 -3.95111 - C -1.00590 1.46775 -3.62865 - C 0.38423 1.45396 -3.70590 - C 1.05168 0.29013 -4.10606 - H 0.84000 -1.75142 -4.73543 - H -1.63609 -1.72688 -4.59782 - H -1.52071 2.36557 -3.31997 - H 2.12995 0.27949 -4.16599 - O 1.09382 2.57111 -3.39268 - H 0.48987 3.27347 -3.14064 - C -3.24395 0.33268 -3.86732 - H -3.60248 1.32066 -4.06785 - H -3.64796 -0.34663 -4.58852 - H -3.54961 0.03460 -2.88616 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32519 -0.85356 -4.42676 - C -1.07259 -0.83973 -4.34904 - C -1.73633 0.31775 -3.95111 - C -1.00589 1.46775 -3.62866 - C 0.38421 1.45394 -3.70592 - C 1.05165 0.29016 -4.10604 - H 0.84001 -1.75145 -4.73546 - H -1.63606 -1.72688 -4.59783 - H -1.52071 2.36559 -3.31996 - H 2.12991 0.27949 -4.16598 - O 1.09380 2.57108 -3.39269 - H 0.48988 3.27347 -3.14064 - C -3.24389 0.33269 -3.86731 - H -3.60251 1.32068 -4.06783 - H -3.64795 -0.34664 -4.58852 - H -3.54957 0.03462 -2.88620 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32518 -0.85358 -4.42675 - C -1.07259 -0.83972 -4.34907 - C -1.73633 0.31774 -3.95112 - C -1.00590 1.46775 -3.62866 - C 0.38423 1.45395 -3.70592 - C 1.05165 0.29016 -4.10606 - H 0.83998 -1.75138 -4.73541 - H -1.63607 -1.72685 -4.59783 - H -1.52072 2.36556 -3.31996 - H 2.12988 0.27945 -4.16599 - O 1.09379 2.57110 -3.39266 - H 0.48984 3.27348 -3.14064 - C -3.24387 0.33268 -3.86732 - H -3.60252 1.32066 -4.06786 - H -3.64794 -0.34662 -4.58853 - H -3.54956 0.03465 -2.88615 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32519 -0.85356 -4.42674 - C -1.07260 -0.83974 -4.34907 - C -1.73633 0.31775 -3.95110 - C -1.00589 1.46776 -3.62866 - C 0.38423 1.45397 -3.70593 - C 1.05167 0.29016 -4.10605 - H 0.83999 -1.75140 -4.73543 - H -1.63606 -1.72686 -4.59785 - H -1.52070 2.36558 -3.31997 - H 2.13001 0.27948 -4.16599 - O 1.09378 2.57106 -3.39270 - H 0.48988 3.27352 -3.14064 - C -3.24391 0.33267 -3.86730 - H -3.60250 1.32069 -4.06784 - H -3.64795 -0.34662 -4.58853 - H -3.54961 0.03461 -2.88618 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32517 -0.85358 -4.42674 - C -1.07261 -0.83973 -4.34906 - C -1.73633 0.31774 -3.95110 - C -1.00589 1.46773 -3.62865 - C 0.38422 1.45396 -3.70592 - C 1.05167 0.29015 -4.10605 - H 0.84000 -1.75139 -4.73543 - H -1.63610 -1.72692 -4.59785 - H -1.52069 2.36556 -3.31997 - H 2.12998 0.27948 -4.16597 - O 1.09383 2.57112 -3.39269 - H 0.48990 3.27351 -3.14063 - C -3.24393 0.33268 -3.86733 - H -3.60245 1.32067 -4.06784 - H -3.64795 -0.34663 -4.58853 - H -3.54955 0.03459 -2.88618 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32518 -0.85357 -4.42674 - C -1.07261 -0.83971 -4.34904 - C -1.73631 0.31775 -3.95111 - C -1.00590 1.46773 -3.62865 - C 0.38423 1.45395 -3.70592 - C 1.05165 0.29016 -4.10606 - H 0.83997 -1.75138 -4.73543 - H -1.63609 -1.72685 -4.59784 - H -1.52072 2.36554 -3.31999 - H 2.12989 0.27949 -4.16598 - O 1.09380 2.57108 -3.39270 - H 0.48989 3.27349 -3.14063 - C -3.24387 0.33267 -3.86732 - H -3.60251 1.32065 -4.06785 - H -3.64799 -0.34663 -4.58851 - H -3.54960 0.03460 -2.88621 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32518 -0.85357 -4.42674 - C -1.07259 -0.83973 -4.34905 - C -1.73632 0.31774 -3.95112 - C -1.00589 1.46773 -3.62865 - C 0.38423 1.45396 -3.70590 - C 1.05165 0.29017 -4.10605 - H 0.83999 -1.75141 -4.73542 - H -1.63606 -1.72684 -4.59779 - H -1.52070 2.36558 -3.31995 - H 2.12994 0.27947 -4.16599 - O 1.09379 2.57109 -3.39269 - H 0.48993 3.27349 -3.14061 - C -3.24390 0.33269 -3.86734 - H -3.60248 1.32066 -4.06783 - H -3.64793 -0.34663 -4.58851 - H -3.54953 0.03460 -2.88621 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32520 -0.85357 -4.42673 - C -1.07258 -0.83973 -4.34907 - C -1.73633 0.31776 -3.95110 - C -1.00590 1.46775 -3.62866 - C 0.38423 1.45394 -3.70592 - C 1.05168 0.29017 -4.10606 - H 0.84000 -1.75141 -4.73545 - H -1.63606 -1.72688 -4.59782 - H -1.52070 2.36558 -3.31998 - H 2.13000 0.27947 -4.16598 - O 1.09378 2.57107 -3.39268 - H 0.48989 3.27350 -3.14063 - C -3.24394 0.33269 -3.86731 - H -3.60250 1.32069 -4.06784 - H -3.64798 -0.34663 -4.58855 - H -3.54957 0.03460 -2.88616 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32518 -0.85360 -4.42676 - C -1.07258 -0.83973 -4.34907 - C -1.73633 0.31775 -3.95110 - C -1.00589 1.46776 -3.62865 - C 0.38423 1.45395 -3.70592 - C 1.05169 0.29015 -4.10604 - H 0.83996 -1.75138 -4.73543 - H -1.63607 -1.72689 -4.59778 - H -1.52071 2.36560 -3.31996 - H 2.12993 0.27950 -4.16599 - O 1.09378 2.57111 -3.39267 - H 0.48994 3.27355 -3.14060 - C -3.24393 0.33268 -3.86733 - H -3.60254 1.32072 -4.06785 - H -3.64794 -0.34664 -4.58854 - H -3.54958 0.03458 -2.88616 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32518 -0.85357 -4.42678 - C -1.07259 -0.83973 -4.34906 - C -1.73633 0.31774 -3.95110 - C -1.00588 1.46774 -3.62865 - C 0.38426 1.45395 -3.70591 - C 1.05166 0.29015 -4.10603 - H 0.83999 -1.75138 -4.73542 - H -1.63608 -1.72689 -4.59781 - H -1.52069 2.36560 -3.31998 - H 2.12995 0.27950 -4.16600 - O 1.09379 2.57110 -3.39268 - H 0.48991 3.27347 -3.14064 - C -3.24393 0.33270 -3.86732 - H -3.60248 1.32065 -4.06784 - H -3.64796 -0.34665 -4.58854 - H -3.54958 0.03460 -2.88620 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32519 -0.85358 -4.42675 - C -1.07259 -0.83974 -4.34906 - C -1.73633 0.31774 -3.95111 - C -1.00589 1.46774 -3.62865 - C 0.38424 1.45395 -3.70592 - C 1.05166 0.29015 -4.10605 - H 0.84000 -1.75137 -4.73541 - H -1.63609 -1.72685 -4.59782 - H -1.52069 2.36558 -3.31997 - H 2.12994 0.27947 -4.16599 - O 1.09381 2.57112 -3.39268 - H 0.48989 3.27352 -3.14063 - C -3.24393 0.33268 -3.86732 - H -3.60252 1.32069 -4.06784 - H -3.64797 -0.34662 -4.58853 - H -3.54959 0.03457 -2.88618 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32519 -0.85358 -4.42675 - C -1.07260 -0.83973 -4.34907 - C -1.73632 0.31774 -3.95111 - C -1.00590 1.46775 -3.62864 - C 0.38424 1.45395 -3.70593 - C 1.05167 0.29015 -4.10606 - H 0.83998 -1.75138 -4.73542 - H -1.63608 -1.72684 -4.59782 - H -1.52069 2.36560 -3.31997 - H 2.12994 0.27951 -4.16600 - O 1.09381 2.57110 -3.39267 - H 0.48989 3.27350 -3.14062 - C -3.24394 0.33269 -3.86731 - H -3.60246 1.32066 -4.06788 - H -3.64796 -0.34666 -4.58855 - H -3.54958 0.03461 -2.88614 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32518 -0.85359 -4.42673 - C -1.07259 -0.83973 -4.34906 - C -1.73631 0.31775 -3.95111 - C -1.00588 1.46773 -3.62866 - C 0.38423 1.45395 -3.70592 - C 1.05165 0.29017 -4.10606 - H 0.84001 -1.75141 -4.73543 - H -1.63606 -1.72686 -4.59780 - H -1.52069 2.36557 -3.31996 - H 2.12991 0.27949 -4.16598 - O 1.09379 2.57108 -3.39269 - H 0.48990 3.27348 -3.14061 - C -3.24392 0.33270 -3.86731 - H -3.60248 1.32065 -4.06783 - H -3.64795 -0.34663 -4.58854 - H -3.54955 0.03462 -2.88619 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32518 -0.85357 -4.42676 - C -1.07258 -0.83972 -4.34905 - C -1.73632 0.31774 -3.95111 - C -1.00591 1.46775 -3.62866 - C 0.38424 1.45396 -3.70591 - C 1.05166 0.29018 -4.10604 - H 0.83999 -1.75138 -4.73543 - H -1.63608 -1.72688 -4.59781 - H -1.52071 2.36557 -3.31997 - H 2.12989 0.27948 -4.16599 - O 1.09380 2.57107 -3.39269 - H 0.48987 3.27348 -3.14062 - C -3.24393 0.33268 -3.86732 - H -3.60246 1.32066 -4.06785 - H -3.64799 -0.34664 -4.58852 - H -3.54958 0.03463 -2.88618 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32521 -0.85360 -4.42676 - C -1.07259 -0.83971 -4.34908 - C -1.73633 0.31775 -3.95110 - C -1.00591 1.46775 -3.62866 - C 0.38421 1.45394 -3.70591 - C 1.05166 0.29017 -4.10605 - H 0.83998 -1.75140 -4.73543 - H -1.63607 -1.72685 -4.59780 - H -1.52071 2.36557 -3.31997 - H 2.12994 0.27947 -4.16598 - O 1.09380 2.57109 -3.39267 - H 0.48988 3.27348 -3.14063 - C -3.24390 0.33268 -3.86731 - H -3.60253 1.32069 -4.06784 - H -3.64797 -0.34668 -4.58854 - H -3.54956 0.03463 -2.88617 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32518 -0.85356 -4.42677 - C -1.07260 -0.83972 -4.34908 - C -1.73632 0.31774 -3.95111 - C -1.00588 1.46773 -3.62865 - C 0.38424 1.45396 -3.70592 - C 1.05167 0.29018 -4.10605 - H 0.84000 -1.75140 -4.73541 - H -1.63609 -1.72684 -4.59780 - H -1.52068 2.36557 -3.31999 - H 2.12995 0.27949 -4.16599 - O 1.09379 2.57109 -3.39267 - H 0.48991 3.27346 -3.14064 - C -3.24394 0.33266 -3.86731 - H -3.60250 1.32066 -4.06784 - H -3.64798 -0.34664 -4.58853 - H -3.54958 0.03461 -2.88619 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32514 -0.85357 -4.42672 - C -1.07259 -0.83971 -4.34908 - C -1.73630 0.31776 -3.95111 - C -1.00590 1.46773 -3.62865 - C 0.38424 1.45397 -3.70593 - C 1.05165 0.29017 -4.10605 - H 0.84000 -1.75143 -4.73546 - H -1.63610 -1.72693 -4.59783 - H -1.52069 2.36557 -3.32000 - H 2.12993 0.27951 -4.16597 - O 1.09379 2.57106 -3.39268 - H 0.48990 3.27351 -3.14063 - C -3.24389 0.33268 -3.86730 - H -3.60246 1.32066 -4.06782 - H -3.64795 -0.34665 -4.58855 - H -3.54950 0.03463 -2.88621 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32518 -0.85360 -4.42675 - C -1.07258 -0.83974 -4.34906 - C -1.73633 0.31774 -3.95111 - C -1.00589 1.46774 -3.62865 - C 0.38425 1.45398 -3.70591 - C 1.05167 0.29018 -4.10606 - H 0.83997 -1.75139 -4.73541 - H -1.63608 -1.72682 -4.59780 - H -1.52070 2.36555 -3.31996 - H 2.12995 0.27951 -4.16596 - O 1.09382 2.57111 -3.39268 - H 0.48993 3.27344 -3.14064 - C -3.24396 0.33265 -3.86732 - H -3.60255 1.32066 -4.06785 - H -3.64801 -0.34665 -4.58854 - H -3.54959 0.03460 -2.88619 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32516 -0.85360 -4.42674 - C -1.07258 -0.83972 -4.34905 - C -1.73632 0.31774 -3.95111 - C -1.00590 1.46773 -3.62865 - C 0.38423 1.45396 -3.70593 - C 1.05168 0.29015 -4.10603 - H 0.83997 -1.75146 -4.73545 - H -1.63604 -1.72685 -4.59781 - H -1.52071 2.36557 -3.31996 - H 2.12993 0.27949 -4.16598 - O 1.09379 2.57111 -3.39269 - H 0.48987 3.27345 -3.14062 - C -3.24389 0.33269 -3.86733 - H -3.60250 1.32066 -4.06785 - H -3.64801 -0.34665 -4.58854 - H -3.54958 0.03460 -2.88617 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32520 -0.85359 -4.42675 - C -1.07259 -0.83973 -4.34906 - C -1.73634 0.31772 -3.95110 - C -1.00591 1.46774 -3.62867 - C 0.38424 1.45396 -3.70593 - C 1.05171 0.29015 -4.10606 - H 0.83997 -1.75136 -4.73543 - H -1.63607 -1.72684 -4.59779 - H -1.52071 2.36559 -3.31995 - H 2.12995 0.27946 -4.16598 - O 1.09381 2.57111 -3.39267 - H 0.48988 3.27350 -3.14063 - C -3.24396 0.33270 -3.86732 - H -3.60254 1.32067 -4.06784 - H -3.64801 -0.34663 -4.58854 - H -3.54961 0.03458 -2.88619 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32520 -0.85358 -4.42675 - C -1.07259 -0.83974 -4.34907 - C -1.73634 0.31774 -3.95110 - C -1.00591 1.46776 -3.62865 - C 0.38424 1.45395 -3.70592 - C 1.05168 0.29017 -4.10606 - H 0.83999 -1.75144 -4.73543 - H -1.63608 -1.72686 -4.59780 - H -1.52072 2.36558 -3.31996 - H 2.13001 0.27950 -4.16599 - O 1.09380 2.57109 -3.39267 - H 0.48988 3.27348 -3.14063 - C -3.24393 0.33268 -3.86732 - H -3.60258 1.32070 -4.06785 - H -3.64800 -0.34664 -4.58856 - H -3.54963 0.03459 -2.88614 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32519 -0.85360 -4.42676 - C -1.07258 -0.83972 -4.34907 - C -1.73632 0.31774 -3.95110 - C -1.00589 1.46775 -3.62865 - C 0.38423 1.45395 -3.70592 - C 1.05164 0.29016 -4.10603 - H 0.83998 -1.75140 -4.73545 - H -1.63607 -1.72686 -4.59781 - H -1.52069 2.36556 -3.31997 - H 2.12994 0.27949 -4.16599 - O 1.09377 2.57111 -3.39268 - H 0.48989 3.27344 -3.14064 - C -3.24388 0.33268 -3.86732 - H -3.60249 1.32069 -4.06789 - H -3.64792 -0.34664 -4.58852 - H -3.54957 0.03461 -2.88615 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32517 -0.85358 -4.42676 - C -1.07258 -0.83971 -4.34906 - C -1.73633 0.31774 -3.95110 - C -1.00588 1.46775 -3.62865 - C 0.38424 1.45396 -3.70591 - C 1.05165 0.29014 -4.10604 - H 0.84000 -1.75142 -4.73544 - H -1.63608 -1.72685 -4.59779 - H -1.52070 2.36556 -3.31997 - H 2.12992 0.27951 -4.16595 - O 1.09380 2.57109 -3.39269 - H 0.48989 3.27349 -3.14062 - C -3.24392 0.33269 -3.86733 - H -3.60250 1.32065 -4.06782 - H -3.64795 -0.34663 -4.58853 - H -3.54960 0.03460 -2.88618 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32519 -0.85356 -4.42675 - C -1.07258 -0.83971 -4.34905 - C -1.73632 0.31775 -3.95112 - C -1.00589 1.46774 -3.62866 - C 0.38420 1.45394 -3.70592 - C 1.05163 0.29015 -4.10605 - H 0.84000 -1.75139 -4.73543 - H -1.63605 -1.72683 -4.59780 - H -1.52069 2.36557 -3.31997 - H 2.12997 0.27951 -4.16597 - O 1.09380 2.57108 -3.39268 - H 0.48988 3.27346 -3.14064 - C -3.24390 0.33268 -3.86732 - H -3.60248 1.32068 -4.06784 - H -3.64792 -0.34661 -4.58853 - H -3.54955 0.03461 -2.88617 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32520 -0.85358 -4.42677 - C -1.07258 -0.83973 -4.34907 - C -1.73632 0.31773 -3.95110 - C -1.00591 1.46775 -3.62865 - C 0.38422 1.45396 -3.70592 - C 1.05167 0.29016 -4.10606 - H 0.83996 -1.75137 -4.73543 - H -1.63605 -1.72683 -4.59778 - H -1.52072 2.36555 -3.31998 - H 2.12993 0.27947 -4.16598 - O 1.09380 2.57109 -3.39266 - H 0.48990 3.27350 -3.14063 - C -3.24393 0.33269 -3.86732 - H -3.60251 1.32068 -4.06787 - H -3.64798 -0.34665 -4.58853 - H -3.54957 0.03461 -2.88617 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32520 -0.85359 -4.42675 - C -1.07259 -0.83974 -4.34906 - C -1.73632 0.31775 -3.95111 - C -1.00589 1.46775 -3.62864 - C 0.38424 1.45397 -3.70593 - C 1.05164 0.29016 -4.10605 - H 0.84000 -1.75139 -4.73544 - H -1.63608 -1.72686 -4.59780 - H -1.52071 2.36558 -3.31998 - H 2.12991 0.27950 -4.16600 - O 1.09380 2.57111 -3.39267 - H 0.48989 3.27346 -3.14063 - C -3.24393 0.33266 -3.86732 - H -3.60251 1.32069 -4.06785 - H -3.64796 -0.34664 -4.58855 - H -3.54955 0.03463 -2.88617 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32518 -0.85357 -4.42676 - C -1.07260 -0.83974 -4.34906 - C -1.73632 0.31774 -3.95111 - C -1.00590 1.46774 -3.62866 - C 0.38423 1.45397 -3.70591 - C 1.05167 0.29017 -4.10605 - H 0.84000 -1.75140 -4.73542 - H -1.63607 -1.72682 -4.59782 - H -1.52070 2.36558 -3.31997 - H 2.12995 0.27948 -4.16597 - O 1.09378 2.57108 -3.39268 - H 0.48989 3.27350 -3.14063 - C -3.24389 0.33269 -3.86732 - H -3.60254 1.32067 -4.06784 - H -3.64794 -0.34661 -4.58852 - H -3.54959 0.03460 -2.88617 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32518 -0.85358 -4.42675 - C -1.07260 -0.83973 -4.34907 - C -1.73632 0.31775 -3.95112 - C -1.00589 1.46775 -3.62865 - C 0.38424 1.45395 -3.70592 - C 1.05165 0.29016 -4.10605 - H 0.84001 -1.75143 -4.73543 - H -1.63608 -1.72684 -4.59779 - H -1.52069 2.36555 -3.31995 - H 2.12996 0.27947 -4.16597 - O 1.09378 2.57108 -3.39267 - H 0.48990 3.27351 -3.14061 - C -3.24389 0.33271 -3.86733 - H -3.60252 1.32066 -4.06783 - H -3.64798 -0.34668 -4.58853 - H -3.54960 0.03459 -2.88616 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32518 -0.85359 -4.42674 - C -1.07260 -0.83972 -4.34906 - C -1.73632 0.31775 -3.95111 - C -1.00590 1.46774 -3.62864 - C 0.38424 1.45395 -3.70593 - C 1.05166 0.29017 -4.10605 - H 0.83999 -1.75135 -4.73547 - H -1.63608 -1.72687 -4.59780 - H -1.52072 2.36558 -3.31997 - H 2.12992 0.27948 -4.16596 - O 1.09379 2.57108 -3.39269 - H 0.48988 3.27345 -3.14066 - C -3.24389 0.33270 -3.86731 - H -3.60252 1.32065 -4.06786 - H -3.64799 -0.34664 -4.58854 - H -3.54959 0.03461 -2.88617 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32518 -0.85358 -4.42675 - C -1.07259 -0.83973 -4.34907 - C -1.73631 0.31775 -3.95111 - C -1.00590 1.46773 -3.62866 - C 0.38423 1.45395 -3.70591 - C 1.05167 0.29016 -4.10604 - H 0.83998 -1.75139 -4.73543 - H -1.63608 -1.72685 -4.59781 - H -1.52070 2.36556 -3.31997 - H 2.12993 0.27949 -4.16599 - O 1.09378 2.57109 -3.39269 - H 0.48987 3.27348 -3.14063 - C -3.24391 0.33270 -3.86733 - H -3.60249 1.32064 -4.06785 - H -3.64793 -0.34661 -4.58853 - H -3.54954 0.03464 -2.88616 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32518 -0.85356 -4.42675 - C -1.07259 -0.83973 -4.34907 - C -1.73632 0.31775 -3.95111 - C -1.00588 1.46775 -3.62865 - C 0.38423 1.45396 -3.70590 - C 1.05165 0.29016 -4.10604 - H 0.84000 -1.75140 -4.73544 - H -1.63607 -1.72687 -4.59780 - H -1.52068 2.36555 -3.31999 - H 2.12996 0.27949 -4.16597 - O 1.09381 2.57108 -3.39269 - H 0.48989 3.27349 -3.14062 - C -3.24394 0.33267 -3.86734 - H -3.60253 1.32068 -4.06784 - H -3.64797 -0.34662 -4.58854 - H -3.54954 0.03460 -2.88617 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32518 -0.85356 -4.42673 - C -1.07261 -0.83970 -4.34906 - C -1.73632 0.31775 -3.95111 - C -1.00589 1.46772 -3.62866 - C 0.38423 1.45395 -3.70592 - C 1.05167 0.29016 -4.10606 - H 0.83999 -1.75138 -4.73543 - H -1.63605 -1.72684 -4.59782 - H -1.52074 2.36557 -3.31997 - H 2.12994 0.27947 -4.16597 - O 1.09380 2.57108 -3.39268 - H 0.48991 3.27344 -3.14066 - C -3.24391 0.33269 -3.86731 - H -3.60252 1.32067 -4.06784 - H -3.64800 -0.34666 -4.58851 - H -3.54957 0.03460 -2.88620 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32519 -0.85360 -4.42675 - C -1.07258 -0.83973 -4.34907 - C -1.73632 0.31776 -3.95111 - C -1.00591 1.46775 -3.62864 - C 0.38422 1.45396 -3.70591 - C 1.05166 0.29016 -4.10604 - H 0.84000 -1.75142 -4.73542 - H -1.63607 -1.72689 -4.59782 - H -1.52072 2.36559 -3.31995 - H 2.12996 0.27949 -4.16600 - O 1.09379 2.57108 -3.39269 - H 0.48990 3.27351 -3.14062 - C -3.24391 0.33269 -3.86733 - H -3.60249 1.32067 -4.06781 - H -3.64796 -0.34662 -4.58855 - H -3.54954 0.03462 -2.88619 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32518 -0.85358 -4.42676 - C -1.07260 -0.83975 -4.34907 - C -1.73629 0.31776 -3.95111 - C -1.00589 1.46776 -3.62865 - C 0.38424 1.45395 -3.70591 - C 1.05165 0.29019 -4.10605 - H 0.84001 -1.75141 -4.73546 - H -1.63606 -1.72683 -4.59779 - H -1.52070 2.36558 -3.31998 - H 2.12995 0.27948 -4.16598 - O 1.09379 2.57106 -3.39267 - H 0.48988 3.27349 -3.14064 - C -3.24391 0.33269 -3.86732 - H -3.60254 1.32066 -4.06786 - H -3.64795 -0.34663 -4.58853 - H -3.54959 0.03462 -2.88615 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32519 -0.85357 -4.42676 - C -1.07259 -0.83972 -4.34907 - C -1.73633 0.31775 -3.95110 - C -1.00590 1.46773 -3.62866 - C 0.38421 1.45394 -3.70593 - C 1.05166 0.29016 -4.10605 - H 0.83998 -1.75136 -4.73541 - H -1.63606 -1.72687 -4.59782 - H -1.52072 2.36555 -3.31996 - H 2.12996 0.27948 -4.16599 - O 1.09381 2.57109 -3.39268 - H 0.48987 3.27346 -3.14065 - C -3.24390 0.33269 -3.86730 - H -3.60251 1.32067 -4.06785 - H -3.64797 -0.34662 -4.58852 - H -3.54962 0.03460 -2.88619 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32520 -0.85358 -4.42676 - C -1.07258 -0.83972 -4.34906 - C -1.73633 0.31775 -3.95112 - C -1.00591 1.46774 -3.62865 - C 0.38425 1.45398 -3.70592 - C 1.05168 0.29018 -4.10606 - H 0.84000 -1.75139 -4.73545 - H -1.63607 -1.72690 -4.59782 - H -1.52071 2.36558 -3.31997 - H 2.13003 0.27946 -4.16597 - O 1.09381 2.57107 -3.39267 - H 0.48989 3.27354 -3.14064 - C -3.24397 0.33267 -3.86730 - H -3.60253 1.32068 -4.06787 - H -3.64802 -0.34662 -4.58852 - H -3.54959 0.03462 -2.88618 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32518 -0.85357 -4.42676 - C -1.07260 -0.83970 -4.34905 - C -1.73632 0.31774 -3.95111 - C -1.00589 1.46773 -3.62865 - C 0.38422 1.45396 -3.70592 - C 1.05167 0.29016 -4.10607 - H 0.84000 -1.75137 -4.73542 - H -1.63606 -1.72683 -4.59779 - H -1.52070 2.36557 -3.31996 - H 2.12991 0.27950 -4.16595 - O 1.09378 2.57108 -3.39269 - H 0.48989 3.27346 -3.14061 - C -3.24389 0.33268 -3.86730 - H -3.60248 1.32069 -4.06785 - H -3.64795 -0.34664 -4.58855 - H -3.54957 0.03462 -2.88617 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32518 -0.85361 -4.42676 - C -1.07260 -0.83974 -4.34907 - C -1.73632 0.31774 -3.95111 - C -1.00590 1.46776 -3.62865 - C 0.38423 1.45396 -3.70591 - C 1.05169 0.29015 -4.10605 - H 0.83997 -1.75139 -4.73543 - H -1.63608 -1.72685 -4.59781 - H -1.52072 2.36559 -3.31997 - H 2.12995 0.27947 -4.16599 - O 1.09381 2.57113 -3.39267 - H 0.48990 3.27350 -3.14063 - C -3.24393 0.33267 -3.86732 - H -3.60249 1.32064 -4.06784 - H -3.64796 -0.34664 -4.58854 - H -3.54960 0.03462 -2.88617 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32519 -0.85357 -4.42675 - C -1.07259 -0.83973 -4.34906 - C -1.73633 0.31774 -3.95112 - C -1.00591 1.46775 -3.62865 - C 0.38422 1.45396 -3.70592 - C 1.05169 0.29015 -4.10605 - H 0.84001 -1.75138 -4.73544 - H -1.63605 -1.72685 -4.59779 - H -1.52073 2.36558 -3.31998 - H 2.12994 0.27949 -4.16599 - O 1.09380 2.57107 -3.39266 - H 0.48988 3.27350 -3.14063 - C -3.24393 0.33270 -3.86733 - H -3.60251 1.32068 -4.06784 - H -3.64797 -0.34661 -4.58853 - H -3.54957 0.03462 -2.88616 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32516 -0.85357 -4.42676 - C -1.07260 -0.83971 -4.34906 - C -1.73632 0.31776 -3.95110 - C -1.00591 1.46773 -3.62865 - C 0.38423 1.45395 -3.70592 - C 1.05166 0.29016 -4.10605 - H 0.83998 -1.75137 -4.73544 - H -1.63605 -1.72684 -4.59780 - H -1.52071 2.36553 -3.31997 - H 2.12994 0.27951 -4.16597 - O 1.09380 2.57107 -3.39268 - H 0.48990 3.27348 -3.14064 - C -3.24389 0.33269 -3.86733 - H -3.60249 1.32065 -4.06785 - H -3.64794 -0.34663 -4.58848 - H -3.54960 0.03463 -2.88622 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32519 -0.85358 -4.42674 - C -1.07260 -0.83970 -4.34906 - C -1.73631 0.31776 -3.95111 - C -1.00590 1.46773 -3.62865 - C 0.38421 1.45395 -3.70591 - C 1.05165 0.29016 -4.10606 - H 0.83995 -1.75136 -4.73541 - H -1.63606 -1.72683 -4.59780 - H -1.52070 2.36555 -3.31997 - H 2.12992 0.27949 -4.16595 - O 1.09380 2.57108 -3.39269 - H 0.48990 3.27345 -3.14063 - C -3.24389 0.33268 -3.86732 - H -3.60248 1.32065 -4.06783 - H -3.64794 -0.34662 -4.58853 - H -3.54958 0.03460 -2.88617 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32517 -0.85359 -4.42675 - C -1.07259 -0.83975 -4.34906 - C -1.73634 0.31773 -3.95110 - C -1.00590 1.46774 -3.62864 - C 0.38425 1.45397 -3.70592 - C 1.05166 0.29017 -4.10604 - H 0.84003 -1.75143 -4.73545 - H -1.63606 -1.72685 -4.59781 - H -1.52070 2.36557 -3.31996 - H 2.12998 0.27948 -4.16597 - O 1.09382 2.57112 -3.39267 - H 0.48990 3.27351 -3.14063 - C -3.24394 0.33268 -3.86734 - H -3.60250 1.32069 -4.06784 - H -3.64795 -0.34663 -4.58851 - H -3.54954 0.03462 -2.88620 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32518 -0.85357 -4.42675 - C -1.07260 -0.83974 -4.34907 - C -1.73631 0.31776 -3.95109 - C -1.00589 1.46776 -3.62865 - C 0.38424 1.45396 -3.70593 - C 1.05168 0.29016 -4.10605 - H 0.83998 -1.75136 -4.73542 - H -1.63607 -1.72688 -4.59782 - H -1.52070 2.36558 -3.31997 - H 2.12997 0.27950 -4.16598 - O 1.09377 2.57107 -3.39268 - H 0.48992 3.27351 -3.14062 - C -3.24392 0.33269 -3.86733 - H -3.60249 1.32066 -4.06784 - H -3.64798 -0.34665 -4.58854 - H -3.54956 0.03462 -2.88617 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32517 -0.85356 -4.42676 - C -1.07261 -0.83973 -4.34906 - C -1.73633 0.31774 -3.95112 - C -1.00589 1.46774 -3.62866 - C 0.38424 1.45397 -3.70592 - C 1.05167 0.29017 -4.10605 - H 0.83996 -1.75136 -4.73542 - H -1.63610 -1.72688 -4.59781 - H -1.52070 2.36558 -3.31998 - H 2.12990 0.27950 -4.16598 - O 1.09382 2.57106 -3.39269 - H 0.48987 3.27352 -3.14062 - C -3.24391 0.33268 -3.86729 - H -3.60251 1.32065 -4.06783 - H -3.64800 -0.34666 -4.58856 - H -3.54961 0.03461 -2.88620 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32517 -0.85356 -4.42674 - C -1.07259 -0.83972 -4.34906 - C -1.73629 0.31776 -3.95111 - C -1.00590 1.46774 -3.62865 - C 0.38423 1.45394 -3.70592 - C 1.05164 0.29016 -4.10606 - H 0.83999 -1.75139 -4.73545 - H -1.63606 -1.72685 -4.59781 - H -1.52071 2.36554 -3.31998 - H 2.12997 0.27945 -4.16598 - O 1.09379 2.57108 -3.39268 - H 0.48989 3.27347 -3.14063 - C -3.24391 0.33268 -3.86732 - H -3.60247 1.32065 -4.06786 - H -3.64798 -0.34666 -4.58855 - H -3.54952 0.03464 -2.88617 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32518 -0.85357 -4.42675 - C -1.07258 -0.83974 -4.34907 - C -1.73630 0.31775 -3.95110 - C -1.00590 1.46775 -3.62866 - C 0.38422 1.45394 -3.70592 - C 1.05167 0.29017 -4.10603 - H 0.84000 -1.75142 -4.73544 - H -1.63607 -1.72685 -4.59782 - H -1.52070 2.36556 -3.31997 - H 2.12994 0.27950 -4.16598 - O 1.09379 2.57108 -3.39269 - H 0.48988 3.27348 -3.14064 - C -3.24392 0.33268 -3.86730 - H -3.60247 1.32068 -4.06784 - H -3.64798 -0.34663 -4.58855 - H -3.54956 0.03462 -2.88618 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32519 -0.85357 -4.42677 - C -1.07259 -0.83971 -4.34906 - C -1.73633 0.31775 -3.95111 - C -1.00589 1.46773 -3.62866 - C 0.38423 1.45396 -3.70592 - C 1.05169 0.29016 -4.10603 - H 0.83999 -1.75134 -4.73544 - H -1.63606 -1.72687 -4.59780 - H -1.52068 2.36555 -3.31999 - H 2.12991 0.27949 -4.16598 - O 1.09380 2.57108 -3.39268 - H 0.48991 3.27346 -3.14064 - C -3.24393 0.33268 -3.86731 - H -3.60249 1.32066 -4.06786 - H -3.64797 -0.34664 -4.58853 - H -3.54959 0.03463 -2.88617 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32516 -0.85359 -4.42675 - C -1.07259 -0.83972 -4.34907 - C -1.73630 0.31775 -3.95109 - C -1.00590 1.46774 -3.62866 - C 0.38422 1.45395 -3.70591 - C 1.05166 0.29017 -4.10604 - H 0.83998 -1.75143 -4.73544 - H -1.63607 -1.72686 -4.59783 - H -1.52071 2.36554 -3.31998 - H 2.12994 0.27947 -4.16598 - O 1.09378 2.57109 -3.39268 - H 0.48987 3.27346 -3.14064 - C -3.24388 0.33270 -3.86733 - H -3.60249 1.32066 -4.06784 - H -3.64794 -0.34664 -4.58853 - H -3.54957 0.03461 -2.88616 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32518 -0.85357 -4.42674 - C -1.07258 -0.83972 -4.34907 - C -1.73633 0.31775 -3.95111 - C -1.00589 1.46774 -3.62865 - C 0.38422 1.45395 -3.70591 - C 1.05167 0.29016 -4.10606 - H 0.83999 -1.75138 -4.73540 - H -1.63606 -1.72683 -4.59782 - H -1.52070 2.36557 -3.31996 - H 2.12997 0.27947 -4.16601 - O 1.09377 2.57108 -3.39267 - H 0.48989 3.27349 -3.14065 - C -3.24388 0.33269 -3.86733 - H -3.60251 1.32067 -4.06786 - H -3.64800 -0.34662 -4.58853 - H -3.54959 0.03458 -2.88617 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32521 -0.85360 -4.42676 - C -1.07259 -0.83971 -4.34905 - C -1.73632 0.31774 -3.95110 - C -1.00589 1.46774 -3.62865 - C 0.38424 1.45398 -3.70592 - C 1.05165 0.29016 -4.10604 - H 0.83997 -1.75140 -4.73543 - H -1.63607 -1.72688 -4.59782 - H -1.52072 2.36556 -3.31997 - H 2.12994 0.27948 -4.16597 - O 1.09377 2.57108 -3.39269 - H 0.48991 3.27352 -3.14061 - C -3.24391 0.33269 -3.86733 - H -3.60255 1.32069 -4.06786 - H -3.64798 -0.34664 -4.58854 - H -3.54952 0.03462 -2.88616 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32518 -0.85358 -4.42677 - C -1.07258 -0.83971 -4.34906 - C -1.73632 0.31774 -3.95110 - C -1.00589 1.46773 -3.62865 - C 0.38423 1.45396 -3.70593 - C 1.05166 0.29016 -4.10605 - H 0.83998 -1.75141 -4.73546 - H -1.63604 -1.72682 -4.59780 - H -1.52070 2.36560 -3.31995 - H 2.12995 0.27948 -4.16594 - O 1.09380 2.57108 -3.39267 - H 0.48987 3.27348 -3.14066 - C -3.24394 0.33268 -3.86731 - H -3.60252 1.32068 -4.06787 - H -3.64790 -0.34662 -4.58852 - H -3.54954 0.03461 -2.88616 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32516 -0.85356 -4.42674 - C -1.07259 -0.83972 -4.34906 - C -1.73632 0.31776 -3.95110 - C -1.00589 1.46772 -3.62866 - C 0.38421 1.45394 -3.70593 - C 1.05166 0.29016 -4.10605 - H 0.83997 -1.75139 -4.73543 - H -1.63607 -1.72686 -4.59783 - H -1.52072 2.36557 -3.31998 - H 2.12989 0.27948 -4.16598 - O 1.09380 2.57109 -3.39267 - H 0.48988 3.27347 -3.14065 - C -3.24389 0.33268 -3.86733 - H -3.60249 1.32065 -4.06783 - H -3.64796 -0.34664 -4.58852 - H -3.54954 0.03463 -2.88620 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32519 -0.85360 -4.42675 - C -1.07261 -0.83973 -4.34906 - C -1.73634 0.31773 -3.95112 - C -1.00589 1.46775 -3.62864 - C 0.38424 1.45396 -3.70592 - C 1.05168 0.29018 -4.10604 - H 0.84000 -1.75141 -4.73542 - H -1.63609 -1.72686 -4.59782 - H -1.52069 2.36560 -3.31996 - H 2.12995 0.27947 -4.16600 - O 1.09378 2.57109 -3.39269 - H 0.48987 3.27346 -3.14063 - C -3.24389 0.33268 -3.86730 - H -3.60255 1.32068 -4.06785 - H -3.64799 -0.34664 -4.58855 - H -3.54956 0.03460 -2.88619 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32518 -0.85357 -4.42675 - C -1.07260 -0.83973 -4.34906 - C -1.73631 0.31776 -3.95111 - C -1.00589 1.46774 -3.62865 - C 0.38425 1.45395 -3.70591 - C 1.05165 0.29016 -4.10604 - H 0.84002 -1.75139 -4.73542 - H -1.63607 -1.72686 -4.59780 - H -1.52071 2.36555 -3.31995 - H 2.12995 0.27950 -4.16599 - O 1.09378 2.57107 -3.39269 - H 0.48990 3.27349 -3.14063 - C -3.24391 0.33269 -3.86732 - H -3.60252 1.32070 -4.06784 - H -3.64796 -0.34664 -4.58854 - H -3.54953 0.03462 -2.88618 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32518 -0.85358 -4.42674 - C -1.07259 -0.83971 -4.34906 - C -1.73631 0.31774 -3.95110 - C -1.00592 1.46775 -3.62866 - C 0.38424 1.45395 -3.70591 - C 1.05167 0.29017 -4.10607 - H 0.83998 -1.75137 -4.73541 - H -1.63608 -1.72687 -4.59781 - H -1.52072 2.36556 -3.31996 - H 2.12993 0.27949 -4.16598 - O 1.09380 2.57107 -3.39269 - H 0.48989 3.27349 -3.14062 - C -3.24391 0.33268 -3.86730 - H -3.60248 1.32067 -4.06784 - H -3.64795 -0.34663 -4.58854 - H -3.54958 0.03462 -2.88618 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32519 -0.85357 -4.42676 - C -1.07259 -0.83972 -4.34907 - C -1.73632 0.31776 -3.95110 - C -1.00590 1.46773 -3.62864 - C 0.38422 1.45393 -3.70592 - C 1.05166 0.29016 -4.10605 - H 0.83999 -1.75136 -4.73543 - H -1.63605 -1.72685 -4.59780 - H -1.52072 2.36555 -3.31996 - H 2.12995 0.27947 -4.16596 - O 1.09379 2.57108 -3.39269 - H 0.48988 3.27349 -3.14064 - C -3.24389 0.33270 -3.86730 - H -3.60253 1.32069 -4.06785 - H -3.64795 -0.34664 -4.58851 - H -3.54954 0.03464 -2.88621 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32517 -0.85356 -4.42674 - C -1.07260 -0.83973 -4.34907 - C -1.73634 0.31774 -3.95111 - C -1.00589 1.46774 -3.62865 - C 0.38427 1.45397 -3.70591 - C 1.05167 0.29017 -4.10606 - H 0.83994 -1.75136 -4.73544 - H -1.63604 -1.72684 -4.59780 - H -1.52069 2.36557 -3.31997 - H 2.12997 0.27949 -4.16600 - O 1.09382 2.57108 -3.39267 - H 0.48991 3.27349 -3.14065 - C -3.24395 0.33265 -3.86732 - H -3.60253 1.32068 -4.06788 - H -3.64792 -0.34667 -4.58855 - H -3.54952 0.03463 -2.88617 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32517 -0.85357 -4.42672 - C -1.07259 -0.83969 -4.34904 - C -1.73632 0.31773 -3.95110 - C -1.00590 1.46772 -3.62866 - C 0.38422 1.45395 -3.70593 - C 1.05167 0.29018 -4.10606 - H 0.83998 -1.75140 -4.73544 - H -1.63609 -1.72687 -4.59782 - H -1.52072 2.36554 -3.31998 - H 2.12992 0.27951 -4.16598 - O 1.09379 2.57107 -3.39269 - H 0.48988 3.27346 -3.14065 - C -3.24389 0.33267 -3.86731 - H -3.60249 1.32067 -4.06784 - H -3.64795 -0.34660 -4.58855 - H -3.54954 0.03462 -2.88620 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32520 -0.85359 -4.42676 - C -1.07259 -0.83972 -4.34906 - C -1.73635 0.31775 -3.95111 - C -1.00590 1.46775 -3.62865 - C 0.38423 1.45396 -3.70592 - C 1.05168 0.29016 -4.10603 - H 0.83997 -1.75141 -4.73542 - H -1.63608 -1.72684 -4.59781 - H -1.52070 2.36556 -3.31994 - H 2.12993 0.27948 -4.16598 - O 1.09379 2.57109 -3.39268 - H 0.48989 3.27351 -3.14064 - C -3.24390 0.33267 -3.86732 - H -3.60253 1.32067 -4.06784 - H -3.64801 -0.34666 -4.58855 - H -3.54958 0.03462 -2.88617 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32518 -0.85356 -4.42676 - C -1.07260 -0.83972 -4.34907 - C -1.73634 0.31774 -3.95111 - C -1.00590 1.46774 -3.62865 - C 0.38424 1.45398 -3.70592 - C 1.05166 0.29015 -4.10605 - H 0.84000 -1.75139 -4.73540 - H -1.63609 -1.72683 -4.59782 - H -1.52070 2.36556 -3.31998 - H 2.12992 0.27951 -4.16598 - O 1.09384 2.57109 -3.39266 - H 0.48992 3.27351 -3.14064 - C -3.24393 0.33265 -3.86733 - H -3.60249 1.32067 -4.06784 - H -3.64797 -0.34665 -4.58850 - H -3.54958 0.03462 -2.88619 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32517 -0.85358 -4.42674 - C -1.07258 -0.83971 -4.34905 - C -1.73632 0.31774 -3.95111 - C -1.00590 1.46773 -3.62866 - C 0.38423 1.45394 -3.70592 - C 1.05166 0.29017 -4.10605 - H 0.83994 -1.75133 -4.73542 - H -1.63608 -1.72684 -4.59783 - H -1.52072 2.36555 -3.31996 - H 2.12993 0.27948 -4.16600 - O 1.09380 2.57109 -3.39270 - H 0.48985 3.27348 -3.14064 - C -3.24388 0.33269 -3.86730 - H -3.60251 1.32066 -4.06786 - H -3.64798 -0.34663 -4.58854 - H -3.54966 0.03461 -2.88618 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32517 -0.85359 -4.42674 - C -1.07259 -0.83973 -4.34905 - C -1.73631 0.31774 -3.95111 - C -1.00588 1.46773 -3.62866 - C 0.38423 1.45396 -3.70592 - C 1.05165 0.29016 -4.10607 - H 0.83996 -1.75140 -4.73546 - H -1.63607 -1.72688 -4.59781 - H -1.52069 2.36556 -3.31999 - H 2.12991 0.27949 -4.16600 - O 1.09380 2.57112 -3.39268 - H 0.48988 3.27349 -3.14064 - C -3.24391 0.33268 -3.86731 - H -3.60250 1.32069 -4.06786 - H -3.64795 -0.34665 -4.58856 - H -3.54957 0.03461 -2.88620 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32517 -0.85356 -4.42676 - C -1.07259 -0.83973 -4.34905 - C -1.73632 0.31774 -3.95111 - C -1.00590 1.46775 -3.62866 - C 0.38424 1.45396 -3.70592 - C 1.05166 0.29017 -4.10605 - H 0.84001 -1.75142 -4.73544 - H -1.63606 -1.72684 -4.59781 - H -1.52069 2.36556 -3.31996 - H 2.12993 0.27946 -4.16597 - O 1.09380 2.57107 -3.39267 - H 0.48988 3.27347 -3.14064 - C -3.24391 0.33268 -3.86732 - H -3.60250 1.32066 -4.06784 - H -3.64794 -0.34663 -4.58852 - H -3.54957 0.03461 -2.88618 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32518 -0.85360 -4.42675 - C -1.07260 -0.83971 -4.34906 - C -1.73634 0.31773 -3.95111 - C -1.00588 1.46775 -3.62865 - C 0.38424 1.45396 -3.70593 - C 1.05168 0.29016 -4.10604 - H 0.84000 -1.75143 -4.73546 - H -1.63610 -1.72685 -4.59781 - H -1.52072 2.36559 -3.31996 - H 2.12992 0.27948 -4.16599 - O 1.09382 2.57111 -3.39269 - H 0.48991 3.27352 -3.14060 - C -3.24394 0.33266 -3.86731 - H -3.60252 1.32064 -4.06787 - H -3.64798 -0.34668 -4.58857 - H -3.54960 0.03464 -2.88615 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32518 -0.85355 -4.42675 - C -1.07259 -0.83971 -4.34907 - C -1.73632 0.31774 -3.95113 - C -1.00589 1.46774 -3.62865 - C 0.38423 1.45395 -3.70591 - C 1.05165 0.29016 -4.10605 - H 0.83998 -1.75139 -4.73542 - H -1.63606 -1.72684 -4.59781 - H -1.52069 2.36555 -3.31997 - H 2.12987 0.27949 -4.16594 - O 1.09378 2.57107 -3.39267 - H 0.48989 3.27350 -3.14065 - C -3.24390 0.33267 -3.86733 - H -3.60249 1.32065 -4.06781 - H -3.64796 -0.34662 -4.58853 - H -3.54952 0.03464 -2.88618 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32517 -0.85359 -4.42676 - C -1.07257 -0.83972 -4.34905 - C -1.73632 0.31775 -3.95112 - C -1.00588 1.46775 -3.62865 - C 0.38422 1.45395 -3.70592 - C 1.05166 0.29016 -4.10604 - H 0.84000 -1.75139 -4.73543 - H -1.63603 -1.72685 -4.59783 - H -1.52069 2.36555 -3.31999 - H 2.12991 0.27949 -4.16598 - O 1.09380 2.57108 -3.39267 - H 0.48990 3.27349 -3.14064 - C -3.24393 0.33268 -3.86732 - H -3.60255 1.32067 -4.06782 - H -3.64797 -0.34663 -4.58855 - H -3.54956 0.03464 -2.88617 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32520 -0.85357 -4.42675 - C -1.07260 -0.83969 -4.34906 - C -1.73632 0.31774 -3.95111 - C -1.00591 1.46774 -3.62866 - C 0.38426 1.45396 -3.70591 - C 1.05165 0.29017 -4.10605 - H 0.84000 -1.75144 -4.73544 - H -1.63608 -1.72689 -4.59780 - H -1.52070 2.36553 -3.31997 - H 2.12996 0.27948 -4.16600 - O 1.09380 2.57106 -3.39269 - H 0.48989 3.27347 -3.14061 - C -3.24393 0.33268 -3.86732 - H -3.60246 1.32067 -4.06787 - H -3.64796 -0.34665 -4.58852 - H -3.54955 0.03462 -2.88619 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32520 -0.85357 -4.42676 - C -1.07259 -0.83972 -4.34907 - C -1.73632 0.31775 -3.95110 - C -1.00590 1.46774 -3.62865 - C 0.38424 1.45396 -3.70591 - C 1.05168 0.29015 -4.10603 - H 0.84001 -1.75140 -4.73544 - H -1.63604 -1.72685 -4.59783 - H -1.52071 2.36556 -3.31998 - H 2.12996 0.27950 -4.16599 - O 1.09378 2.57108 -3.39271 - H 0.48987 3.27350 -3.14065 - C -3.24393 0.33269 -3.86730 - H -3.60249 1.32067 -4.06783 - H -3.64800 -0.34660 -4.58853 - H -3.54955 0.03464 -2.88622 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32519 -0.85359 -4.42675 - C -1.07259 -0.83972 -4.34907 - C -1.73632 0.31775 -3.95111 - C -1.00589 1.46775 -3.62864 - C 0.38423 1.45396 -3.70592 - C 1.05167 0.29015 -4.10605 - H 0.84001 -1.75140 -4.73543 - H -1.63610 -1.72684 -4.59780 - H -1.52071 2.36557 -3.31997 - H 2.12998 0.27951 -4.16598 - O 1.09381 2.57110 -3.39268 - H 0.48988 3.27346 -3.14063 - C -3.24396 0.33266 -3.86732 - H -3.60252 1.32068 -4.06784 - H -3.64798 -0.34664 -4.58853 - H -3.54963 0.03460 -2.88617 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32519 -0.85356 -4.42673 - C -1.07259 -0.83974 -4.34905 - C -1.73634 0.31773 -3.95111 - C -1.00590 1.46774 -3.62865 - C 0.38424 1.45396 -3.70593 - C 1.05166 0.29015 -4.10604 - H 0.83999 -1.75138 -4.73543 - H -1.63606 -1.72685 -4.59782 - H -1.52070 2.36554 -3.31998 - H 2.12997 0.27948 -4.16599 - O 1.09381 2.57109 -3.39269 - H 0.48988 3.27345 -3.14062 - C -3.24392 0.33269 -3.86732 - H -3.60253 1.32068 -4.06784 - H -3.64798 -0.34663 -4.58854 - H -3.54956 0.03460 -2.88618 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32519 -0.85357 -4.42676 - C -1.07258 -0.83970 -4.34905 - C -1.73629 0.31777 -3.95113 - C -1.00588 1.46774 -3.62865 - C 0.38421 1.45394 -3.70593 - C 1.05165 0.29018 -4.10605 - H 0.83999 -1.75137 -4.73542 - H -1.63608 -1.72684 -4.59781 - H -1.52070 2.36556 -3.31997 - H 2.12993 0.27950 -4.16597 - O 1.09377 2.57105 -3.39267 - H 0.48988 3.27341 -3.14065 - C -3.24392 0.33269 -3.86729 - H -3.60250 1.32065 -4.06786 - H -3.64791 -0.34664 -4.58852 - H -3.54954 0.03464 -2.88618 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32518 -0.85356 -4.42674 - C -1.07259 -0.83972 -4.34905 - C -1.73634 0.31774 -3.95111 - C -1.00590 1.46774 -3.62865 - C 0.38424 1.45395 -3.70593 - C 1.05168 0.29017 -4.10605 - H 0.83998 -1.75137 -4.73544 - H -1.63605 -1.72686 -4.59782 - H -1.52069 2.36555 -3.31998 - H 2.12994 0.27950 -4.16593 - O 1.09379 2.57107 -3.39269 - H 0.48990 3.27350 -3.14062 - C -3.24393 0.33268 -3.86732 - H -3.60246 1.32063 -4.06783 - H -3.64794 -0.34661 -4.58853 - H -3.54960 0.03463 -2.88615 -16 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C 0.32519 -0.85357 -4.42675 - C -1.07259 -0.83973 -4.34907 - C -1.73632 0.31775 -3.95110 - C -1.00590 1.46774 -3.62864 - C 0.38422 1.45396 -3.70593 - C 1.05168 0.29015 -4.10606 - H 0.83994 -1.75142 -4.73543 - H -1.63607 -1.72684 -4.59781 - H -1.52072 2.36555 -3.31998 - H 2.12995 0.27949 -4.16598 - O 1.09379 2.57109 -3.39267 - H 0.48989 3.27350 -3.14063 - C -3.24391 0.33268 -3.86731 - H -3.60250 1.32067 -4.06784 - H -3.64794 -0.34665 -4.58853 - H -3.54956 0.03461 -2.88620 diff --git a/othercontrol.in b/othercontrol.in deleted file mode 100644 index 0306cb4..0000000 --- a/othercontrol.in +++ /dev/null @@ -1,11 +0,0 @@ -initcyc = -4 pode? -maxcyc = 1 -forces = yes -nprocs = 2 - -# dice -#nmol = aslkj 1 20 slkdfj -dens = 0.75 -nsteps = 7000 2500 3876 -isave = 1340 -ljname = phb.pot diff --git a/phb.pot b/phb.pot deleted file mode 100644 index 2327edd..0000000 --- a/phb.pot +++ /dev/null @@ -1,51 +0,0 @@ -* -2 -31 PHENOL BLUE geom/chg MP2/aug-cc-pVTZ Charge MK LJ OPLSAA - 1 6 -4.400337 0.665513 0.414312 -0.38759300 0.0700 3.5500 - 1 6 -4.499567 -0.672788 -0.153273 0.80400100 0.0700 3.5500 - 1 6 -3.256300 -1.289216 -0.613514 -0.33849100 0.0700 3.5500 - 1 6 -2.058491 -0.668069 -0.486739 -0.22078300 0.0700 3.5500 - 1 6 -1.971143 0.651479 0.105111 0.56352700 0.0700 3.5500 - 1 6 -3.206008 1.296843 0.497122 -0.14537200 0.0700 3.5500 - 2 8 -5.594533 -1.253085 -0.287655 -0.71446100 0.2100 2.9600 - 3 7 -0.874044 1.358704 0.276359 -0.72179200 0.1700 3.2500 - 4 6 0.387854 0.815120 0.144104 0.60712300 0.0700 3.5500 - 4 6 1.407755 1.658002 -0.332615 -0.29547600 0.0700 3.5500 - 4 6 0.759497 -0.468150 0.587914 -0.34666100 0.0700 3.5500 - 4 6 2.710211 1.215186 -0.461194 -0.29854600 0.0700 3.5500 - 4 6 2.073539 -0.898835 0.508310 -0.23428400 0.0700 3.5500 - 4 6 3.080760 -0.089365 -0.061116 0.29465100 0.0700 3.5500 - 5 7 4.372382 -0.539792 -0.201825 -0.19049700 0.1700 3.2500 - 6 6 5.419802 0.438244 -0.438362 -0.21318300 0.0660 3.5000 - 6 6 4.763609 -1.735216 0.522254 -0.22542000 0.0660 3.5000 - 7 1 6.366998 -0.085365 -0.519616 0.10984000 0.0300 2.5000 - 7 1 5.251961 0.966123 -1.374211 0.07714000 0.0300 2.5000 - 7 1 5.495169 1.174115 0.367485 0.12575800 0.0300 2.5000 - 7 1 4.158375 -2.584419 0.214461 0.08322900 0.0300 2.5000 - 7 1 5.796953 -1.962538 0.280411 0.11536100 0.0300 2.5000 - 7 1 4.674161 -1.617074 1.606614 0.12144000 0.0300 2.5000 - 7 1 0.028134 -1.095538 1.080074 0.17943400 0.0300 2.4200 - 7 1 2.318762 -1.865762 0.919126 0.17725000 0.0300 2.4200 - 7 1 3.451018 1.898797 -0.846692 0.19884400 0.0300 2.4200 - 7 1 1.147588 2.669090 -0.614979 0.17338800 0.0300 2.4200 - 7 1 -3.119300 2.296790 0.900595 0.15153400 0.0300 2.4200 - 7 1 -5.315819 1.136106 0.744794 0.20528900 0.0300 2.4200 - 7 1 -3.338131 -2.250367 -1.102310 0.18436700 0.0300 2.4200 - 7 1 -1.163740 -1.117915 -0.893805 0.16038200 0.0300 2.4200 -16 PLACEHOLDER - 1 6 0.672026 -2.823446 0.002631 -0.11500000 0.0700 3.5500 - 1 6 2.072026 -2.823446 0.002631 -0.11500000 0.0700 3.5500 - 1 6 2.768235 -1.617645 0.002633 -0.11500000 0.0700 3.5500 - 1 6 2.068235 -0.405210 0.002635 -0.11500000 0.0700 3.5500 - 1 14 0.675894 -0.405219 0.002635 0.15000000 0.0700 3.5500 - 1 104 -0.024198 -1.617602 0.002633 -0.11500000 0.0700 3.5500 - 2 1 0.132026 -3.758753 0.002629 0.11500000 0.0300 2.4200 - 2 1 2.612026 -3.758753 0.002629 0.11500000 0.0300 2.4200 - 2 1 2.608235 0.530098 0.002636 0.11500000 0.0300 2.4200 - 2 1 -1.104198 -1.617602 0.002633 0.11500000 0.0300 2.4200 - 3 8 -0.004114 0.772571 0.002637 -0.58500000 0.1700 3.0700 - 3 1 0.619778 1.502200 0.002638 0.43500000 0.0000 0.0000 - 4 6 4.278235 -1.617645 0.002633 0.11500000 0.1700 3.8000 - 4 1 4.634902 -0.743994 0.507036 0.00000000 0.0000 0.0000 - 4 1 4.634902 -2.491297 0.507036 0.00000000 0.0000 0.0000 - 4 1 4.634902 -1.617645 -1.006173 0.00000000 0.0000 0.0000 diff --git a/run.log b/run.log index fc01af0..aee2304 100644 --- a/run.log +++ b/run.log @@ -5,7 +5,7 @@ Your python version is 3.6.9 (default, Jan 26 2021, 15:33:00) [GCC 8.4.0] -Program started on Friday, 05 Nov 2021 at 04:36:09 +Program started on Saturday, 20 Nov 2021 at 14:52:20 Environment variables: OMP_STACKSIZE = Not set @@ -15,9 +15,9 @@ OMP_STACKSIZE = Not set ------------------------------------------------------------------------------------------ altsteps = 20000 -cyc = 1 freq = no ghosts = no +initcyc = 1 lps = no maxcyc = 3 maxstep = 0.3 @@ -35,15 +35,15 @@ vdwforces = no combrule = * dens = 0.75 -init = yes isave = 1000 -ljname = phb.pot +ljname = phb.ljc ncores = 3 -nmol = 1 100 +nmol = 1 50 nstep = 40000 60000 50000 outname = phb press = 1.0 progname = dice +randominit = first temp = 300.0 title = Diceplayer run upbuf = 360 @@ -65,7 +65,7 @@ Program g16 found at /usr/local/g16/g16 Program formchk found at /usr/local/g16/formchk ========================================================================================== - Potential parameters from file phb.pot: + Potential parameters from file phb.ljc: ------------------------------------------------------------------------------------------ Combination rule: * @@ -131,7 +131,7 @@ Lbl AN X Y Z Charge Epsilon Sigma Mass ========================================================================================== -Molecule type 1 - PHENOL: +Molecule type 1 - PHENOL_BLUE: Center of mass = ( -0.0000 , 0.0000 , 0.0000 ) Moments of inertia = 3.144054E+02 2.801666E+03 3.027366E+03 @@ -190,49 +190,67 @@ Starting the iterative process. Step # 1 ------------------------------------------------------------------------------------------ -Simulation process step01/p01 initiated with pid 7039 -Simulation process step01/p02 initiated with pid 7040 -Simulation process step01/p03 initiated with pid 7041 -Simulation process step01/p04 initiated with pid 7042 -p03> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 04:36:09 -p03> NPT thermalization initiated on 05 Nov 2021 at 04:42:40 -p01> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 04:36:09 -p01> NPT thermalization initiated on 05 Nov 2021 at 04:42:40 -p04> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 04:36:09 -p04> NPT thermalization initiated on 05 Nov 2021 at 04:42:52 -p02> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 04:36:09 -p02> NPT thermalization initiated on 05 Nov 2021 at 04:42:54 +Simulation process simfiles/step01/p02 initiated with pid 15516 +p02> NVT thermalization initiated (from random configuration) on 20 Nov 2021 at 14:52:20 +Simulation process simfiles/step01/p01 initiated with pid 15515 +p01> NVT thermalization initiated (from random configuration) on 20 Nov 2021 at 14:52:20 +Simulation process simfiles/step01/p03 initiated with pid 15517 +p03> NVT thermalization initiated (from random configuration) on 20 Nov 2021 at 14:52:20 +Simulation process simfiles/step01/p04 initiated with pid 15518 +p04> NVT thermalization initiated (from random configuration) on 20 Nov 2021 at 14:52:20 +p03> NPT thermalization finished (from previous configuration) on 20 Nov 2021 at 14:54:12 +p04> NPT thermalization finished (from previous configuration) on 20 Nov 2021 at 14:54:13 +p02> NPT thermalization finished (from previous configuration) on 20 Nov 2021 at 14:54:13 +p01> NPT thermalization finished (from previous configuration) on 20 Nov 2021 at 14:54:13 +p03> NPT production initiated on 20 Nov 2021 at 14:57:16 +p02> NPT production initiated on 20 Nov 2021 at 14:57:19 +p04> NPT production initiated on 20 Nov 2021 at 14:57:20 +p01> NPT production initiated on 20 Nov 2021 at 14:57:21 +p03> ----- NPT production finished on 20 Nov 2021 at 15:00:16 +p02> ----- NPT production finished on 20 Nov 2021 at 15:00:21 +p04> ----- NPT production finished on 20 Nov 2021 at 15:00:23 +p01> ----- NPT production finished on 20 Nov 2021 at 15:00:27 ------------------------------------------------------------------------------------------- ++----------------------------------------------------------------------------------------+ Step # 2 ------------------------------------------------------------------------------------------ -Simulation process step02/p01 initiated with pid 7127 -Simulation process step02/p02 initiated with pid 7128 -Simulation process step02/p03 initiated with pid 7129 -Simulation process step02/p04 initiated with pid 7130 -p02> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 05:04:04 -p02> NPT thermalization initiated on 05 Nov 2021 at 05:10:41 -p01> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 05:04:04 -p01> NPT thermalization initiated on 05 Nov 2021 at 05:10:49 -p03> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 05:04:04 -p03> NPT thermalization initiated on 05 Nov 2021 at 05:10:51 -p04> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 05:04:04 -p04> NPT thermalization initiated on 05 Nov 2021 at 05:10:57 +Simulation process simfiles/step02/p02 initiated with pid 15559 +p02> NPT thermalization finished (from previous configuration) on 20 Nov 2021 at 15:00:27 +Simulation process simfiles/step02/p01 initiated with pid 15558 +p01> NPT thermalization finished (from previous configuration) on 20 Nov 2021 at 15:00:27 +Simulation process simfiles/step02/p03 initiated with pid 15560 +p03> NPT thermalization finished (from previous configuration) on 20 Nov 2021 at 15:00:27 +Simulation process simfiles/step02/p04 initiated with pid 15561 +p04> NPT thermalization finished (from previous configuration) on 20 Nov 2021 at 15:00:27 +p03> NPT production initiated on 20 Nov 2021 at 15:01:30 +p01> NPT production initiated on 20 Nov 2021 at 15:01:30 +p02> NPT production initiated on 20 Nov 2021 at 15:01:31 +p04> NPT production initiated on 20 Nov 2021 at 15:01:31 +p03> ----- NPT production finished on 20 Nov 2021 at 15:04:29 +p02> ----- NPT production finished on 20 Nov 2021 at 15:04:33 +p01> ----- NPT production finished on 20 Nov 2021 at 15:04:34 +p04> ----- NPT production finished on 20 Nov 2021 at 15:04:37 ------------------------------------------------------------------------------------------- ++----------------------------------------------------------------------------------------+ Step # 3 ------------------------------------------------------------------------------------------ -Simulation process step03/p01 initiated with pid 7182 -Simulation process step03/p02 initiated with pid 7183 -Simulation process step03/p03 initiated with pid 7184 -Simulation process step03/p04 initiated with pid 7185 -p04> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 05:32:04 -p04> NPT thermalization initiated on 05 Nov 2021 at 05:38:40 -p01> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 05:32:04 -p01> NPT thermalization initiated on 05 Nov 2021 at 05:38:46 -p03> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 05:32:04 -p03> NPT thermalization initiated on 05 Nov 2021 at 05:38:51 -p02> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 05:32:04 -p02> NPT thermalization initiated on 05 Nov 2021 at 05:38:51 +Simulation process simfiles/step03/p01 initiated with pid 15661 +p01> NPT thermalization finished (from previous configuration) on 20 Nov 2021 at 15:04:37 +Simulation process simfiles/step03/p02 initiated with pid 15662 +p02> NPT thermalization finished (from previous configuration) on 20 Nov 2021 at 15:04:37 +Simulation process simfiles/step03/p04 initiated with pid 15664 +p04> NPT thermalization finished (from previous configuration) on 20 Nov 2021 at 15:04:37 +Simulation process simfiles/step03/p03 initiated with pid 15663 +p03> NPT thermalization finished (from previous configuration) on 20 Nov 2021 at 15:04:37 +p03> NPT production initiated on 20 Nov 2021 at 15:05:41 +p01> NPT production initiated on 20 Nov 2021 at 15:05:42 +p04> NPT production initiated on 20 Nov 2021 at 15:05:42 +p02> NPT production initiated on 20 Nov 2021 at 15:05:44 +p01> ----- NPT production finished on 20 Nov 2021 at 15:08:44 +p03> ----- NPT production finished on 20 Nov 2021 at 15:08:45 +p04> ----- NPT production finished on 20 Nov 2021 at 15:08:48 +p02> ----- NPT production finished on 20 Nov 2021 at 15:08:51 + ++----------------------------------------------------------------------------------------+ diff --git a/run.log.backup b/run.log.backup index 9659e04..5d9ccc3 100644 --- a/run.log.backup +++ b/run.log.backup @@ -5,7 +5,7 @@ Your python version is 3.6.9 (default, Jan 26 2021, 15:33:00) [GCC 8.4.0] -Program started on Friday, 05 Nov 2021 at 04:35:58 +Program started on Saturday, 20 Nov 2021 at 13:29:59 Environment variables: OMP_STACKSIZE = Not set @@ -15,11 +15,11 @@ OMP_STACKSIZE = Not set ------------------------------------------------------------------------------------------ altsteps = 20000 -cyc = 1 freq = no ghosts = no +initcyc = 1 lps = no -maxcyc = 3 +maxcyc = 4 maxstep = 0.3 nprocs = 4 opt = no @@ -35,15 +35,15 @@ vdwforces = no combrule = * dens = 0.75 -init = yes isave = 1000 -ljname = phb.pot +ljname = phb.ljc ncores = 3 -nmol = 1 100 +nmol = 1 50 nstep = 40000 60000 50000 outname = phb press = 1.0 progname = dice +randominit = first temp = 300.0 title = Diceplayer run upbuf = 360 @@ -65,7 +65,7 @@ Program g16 found at /usr/local/g16/g16 Program formchk found at /usr/local/g16/formchk ========================================================================================== - Potential parameters from file phb.pot: + Potential parameters from file phb.ljc: ------------------------------------------------------------------------------------------ Combination rule: * @@ -131,7 +131,7 @@ Lbl AN X Y Z Charge Epsilon Sigma Mass ========================================================================================== -Molecule type 1 - PHENOL: +Molecule type 1 - PHENOL_BLUE: Center of mass = ( -0.0000 , 0.0000 , 0.0000 ) Moments of inertia = 3.144054E+02 2.801666E+03 3.027366E+03 @@ -190,3 +190,19 @@ Starting the iterative process. Step # 1 ------------------------------------------------------------------------------------------ +Simulation process simfiles/step01/p01 initiated with pid 14014 +p01> NVT thermalization initiated (from random configuration) on 20 Nov 2021 at 13:29:59 +Simulation process simfiles/step01/p02 initiated with pid 14015 +p02> NVT thermalization initiated (from random configuration) on 20 Nov 2021 at 13:29:59 +Simulation process simfiles/step01/p03 initiated with pid 14016 +p03> NVT thermalization initiated (from random configuration) on 20 Nov 2021 at 13:29:59 +Simulation process simfiles/step01/p04 initiated with pid 14017 +p04> NVT thermalization initiated (from random configuration) on 20 Nov 2021 at 13:29:59 +p03> NPT thermalization finished (from previous configuration) on 20 Nov 2021 at 13:31:50 +p01> NPT thermalization finished (from previous configuration) on 20 Nov 2021 at 13:31:51 +p04> NPT thermalization finished (from previous configuration) on 20 Nov 2021 at 13:31:52 +p02> NPT thermalization finished (from previous configuration) on 20 Nov 2021 at 13:31:52 +p03> NPT production initiated on 20 Nov 2021 at 13:34:53 +p02> NPT production initiated on 20 Nov 2021 at 13:34:57 +p01> NPT production initiated on 20 Nov 2021 at 13:34:58 +p04> NPT production initiated on 20 Nov 2021 at 13:35:00 diff --git a/test4.py b/test4.py deleted file mode 100644 index ec31de5..0000000 --- a/test4.py +++ /dev/null @@ -1,64 +0,0 @@ -#!/opt/local/bin/python3 - -import sys, math -from math import pi -import numpy as np -from numpy import linalg -from numpy.random import rand, random -from copy import deepcopy - -from DPpack.MolHandling import * -from DPpack.PTable import * - - -natoms = input("# of atoms: ") -natoms = int(natoms) -file = input("xyz file: ") - -molecules=[] - -with open(file) as fh: - xyzfile = fh.readlines() - -file += ".new" -file2 = file + "2" -fh = open(file, "w") -fh2 = open(file2, "w") - -total_atoms = int(xyzfile.pop(0).split()[0]) -fh.write("{}\n".format(total_atoms)) -comment = xyzfile.pop(0) -fh.write("{}".format(comment)) - -nmols = round(total_atoms/natoms) -for i in range(nmols): - molecules.append([]) - for j in range(natoms): - molecules[i].append({}) - line = xyzfile.pop(0).split() - molecules[i][j]['na'] = int(line[0]) - molecules[i][j]['rx'] = float(line[1]) - molecules[i][j]['ry'] = float(line[2]) - molecules[i][j]['rz'] = float(line[3]) - molecules[i][j]['mass'] = atommass[molecules[0][j]['na']] - -for atom in molecules[0]: - fh.write("{:>4s} {:>11.5f} {:>11.5f} {:>11.5f}\n".format(atomsymb[atom['na']], - atom['rx'], atom['ry'], atom['rz'])) - fh2.write("{:>4s} {:>11.5f} {:>11.5f} {:>11.5f}\n".format(atomsymb[atom['na']], - atom['rx'], atom['ry'], atom['rz'])) - -for i in range(1, nmols): - fh2.write("{}\n".format(natoms)) - fh2.write("{}".format(comment)) - rmsd, projected_mol = rmsd_fit(molecules[i], molecules[0]) - print("{:>9.5f}".format(rmsd)) - for atom in projected_mol: - fh.write("{:>4s} {:>11.5f} {:>11.5f} {:>11.5f}\n".format(atomsymb[atom['na']], - atom['rx'], atom['ry'], atom['rz'])) - fh2.write("{:>4s} {:>11.5f} {:>11.5f} {:>11.5f}\n".format(atomsymb[atom['na']], - atom['rx'], atom['ry'], atom['rz'])) - -fh.close() -fh2.close() -