From 0d877e3dcef0f5c2c63144f3298dbf604fda0ae9 Mon Sep 17 00:00:00 2001 From: Vitor Hideyoshi Date: Fri, 5 Nov 2021 16:06:31 +0000 Subject: [PATCH] Dice Player Translation, Initial work on Dice Processes This commit adds the functions responsible for creating Dice inputs and calling dice it self, the original functions were removed from the Dice.py file and added to SetGlobals' Internal and Dice classes Signed-off-by: Vitor Hideyoshi --- DPpack/Dice.py | 7 - DPpack/MolHandling.py | 15 +- DPpack/SetGlobals.py | 526 +++++- DPpack/__pycache__/Dice.cpython-36.pyc | Bin 12358 -> 0 bytes DPpack/__pycache__/Dice.cpython-38.pyc | Bin 11245 -> 0 bytes DPpack/__pycache__/Gaussian.cpython-38.pyc | Bin 9011 -> 0 bytes DPpack/__pycache__/Misc.cpython-36.pyc | Bin 1655 -> 0 bytes DPpack/__pycache__/Misc.cpython-38.pyc | Bin 1627 -> 0 bytes DPpack/__pycache__/MolHandling.cpython-36.pyc | Bin 13551 -> 0 bytes DPpack/__pycache__/MolHandling.cpython-38.pyc | Bin 11684 -> 0 bytes DPpack/__pycache__/PTable.cpython-36.pyc | Bin 2363 -> 0 bytes DPpack/__pycache__/PTable.cpython-38.pyc | Bin 2017 -> 0 bytes DPpack/__pycache__/SetGlobals.cpython-36.pyc | Bin 16816 -> 0 bytes DPpack/__pycache__/SetGlobals.cpython-38.pyc | Bin 19799 -> 0 bytes DPpack/__pycache__/__init__.cpython-36.pyc | Bin 152 -> 0 bytes DPpack/__pycache__/__init__.cpython-38.pyc | Bin 155 -> 0 bytes .../__pycache__/mol_handling.cpython-36.pyc | Bin 6254 -> 0 bytes control.in | 7 +- diceplayer.py | 123 +- phb.pot | 2 +- phb.xyz.last-p01 | 1633 ----------------- phb.xyz.last-p02 | 1633 ----------------- run.log | 85 +- run.log.backup | 51 +- 24 files changed, 700 insertions(+), 3382 deletions(-) delete mode 100644 DPpack/__pycache__/Dice.cpython-36.pyc delete mode 100644 DPpack/__pycache__/Dice.cpython-38.pyc delete mode 100644 DPpack/__pycache__/Gaussian.cpython-38.pyc delete mode 100644 DPpack/__pycache__/Misc.cpython-36.pyc delete mode 100644 DPpack/__pycache__/Misc.cpython-38.pyc delete mode 100644 DPpack/__pycache__/MolHandling.cpython-36.pyc delete mode 100644 DPpack/__pycache__/MolHandling.cpython-38.pyc delete mode 100644 DPpack/__pycache__/PTable.cpython-36.pyc delete mode 100644 DPpack/__pycache__/PTable.cpython-38.pyc delete mode 100644 DPpack/__pycache__/SetGlobals.cpython-36.pyc delete mode 100644 DPpack/__pycache__/SetGlobals.cpython-38.pyc delete mode 100644 DPpack/__pycache__/__init__.cpython-36.pyc delete mode 100644 DPpack/__pycache__/__init__.cpython-38.pyc delete mode 100644 DPpack/__pycache__/mol_handling.cpython-36.pyc delete mode 100644 phb.xyz.last-p01 delete mode 100644 phb.xyz.last-p02 diff --git a/DPpack/Dice.py b/DPpack/Dice.py index 33889a6..b2aac92 100644 --- a/DPpack/Dice.py +++ b/DPpack/Dice.py @@ -9,13 +9,6 @@ from DPpack.PTable import * from DPpack.SetGlobals import * from DPpack.Misc import * - -dice_end_flag = "End of simulation" ## The normal end flag -dice_flag_line = -2 ## must be in the line before the last -umaAng3_to_gcm3 = 1.6605 ## Conversion between uma/Ang3 to g/cm3 - -max_seed = 4294967295 ## Maximum allowed value for a seed (numpy) - ####################################### functions ###################################### def make_inputs(cycle, proc): diff --git a/DPpack/MolHandling.py b/DPpack/MolHandling.py index 1951233..b5570ce 100644 --- a/DPpack/MolHandling.py +++ b/DPpack/MolHandling.py @@ -21,11 +21,11 @@ ang2bohr = 1/bohr2ang class System: def __init__(self): - + self.molecule = [] self.nmols = [] - def add_type(self,nmols, m): + def add_type(self, nmols, m): self.molecule.append(m) self.nmols.append(nmols) @@ -189,21 +189,30 @@ class System: class Molecule: - def __init__(self): + def __init__(self, molname): + + self.molname = molname self.atom = [] # Lista de instancias de Atom self.position = None # Array Numpy self.energy = None # Array Numpy self.gradient = None # Array Numpy self.hessian = None # Array Numpy + self.total_mass = 0 self.com = None + self.ghost_atoms = [] # Stores the index of the ghost atoms in the atoms array + self.lp_atoms = [] def add_atom(self, a): self.atom.append(a) # Inserção de um novo atomo self.total_mass += a.mass + if (a.na == ghost_number): + + self.ghost_atoms.append(self.atom.index(a)) + self.center_of_mass() def center_of_mass(self): diff --git a/DPpack/SetGlobals.py b/DPpack/SetGlobals.py index 5fb54b4..2271bba 100644 --- a/DPpack/SetGlobals.py +++ b/DPpack/SetGlobals.py @@ -3,10 +3,23 @@ import shutil import textwrap import types +from numpy.core.fromnumeric import partition + from DPpack.MolHandling import * from DPpack.PTable import * from DPpack.Misc import * +from numpy import random +import subprocess + + +dice_end_flag = "End of simulation" ## The normal end flag +dice_flag_line = -2 ## must be in the line before the last +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): @@ -38,7 +51,7 @@ class Internal: ## Dice: self.combrule = None - self.randominit = None + self.randominit = True def read_keywords(self): @@ -60,7 +73,16 @@ class Internal: if key in self.player_keywords and len(value) != 0: ## 'value' is not empty! if key == 'qmprog' and value[0].lower() in ("g03", "g09", "g16", "molcas"): + setattr(self.player, key, value[0].lower()) + + if self.player.qmprog in ("g03","g09","g16"): + + self.gaussian.qmprog = self.player.qmprog + + # if self.player.qmprog == "molcas": + + # pass elif key == 'opt' and value[0].lower() in ("yes", "no", "ts"): setattr(self.player, key, value[0].lower()) @@ -208,7 +230,6 @@ class Internal: # #### End - def check_keywords(self): min_steps = 20000 @@ -388,13 +409,15 @@ class Internal: for i in range(ntypes): line += 1 - nsites = ljfile.pop(0).split()[0] + nsites, molname = ljfile.pop(0).split()[:2] + if not nsites.isdigit(): sys.exit("Error: expected an integer in line {} of file {}".format(line, self.dice.ljname)) nsites = int(nsites) - self.system.add_type(nsites,Molecule()) - + + self.system.add_type(nsites, Molecule(molname)) + for j in range(nsites): line += 1 @@ -466,7 +489,6 @@ class Internal: if _var in locals() or _var in globals(): exec(f'del {_var}') - def print_potential(self): formatstr = "{:<3d} {:>3d} {:>10.5f} {:>10.5f} {:>10.5f} {:>10.6f} {:>9.5f} {:>7.4f} {:>9.4f}\n" @@ -575,7 +597,6 @@ class Internal: else: sys.exit("Error: cannot find formchk executable") - def calculate_step(self): invhessian = linalg.inv(self.system.molecule[0].hessian) @@ -634,7 +655,7 @@ class Internal: pass - ### I still have to talk with Herbet about + ### I still have to talk with Herbet about this function def populate_asec_vdw(self, cycle): asec_charges = [] # (rx, ry, rz, chg) @@ -647,11 +668,11 @@ class Internal: norm_factor = nconfigs * self.player.nprocs - nsitesref = len(self.system.molecule[0]) + len(ghost_atoms) + len(lp_atoms) + nsitesref = len(self.system.molecule[0].atom) + len(self.system.molecule[0].ghost_atoms) + len(self.system.molecule[0].lp_atoms) nsites_total = self.dice.nmol[0] * nsitesref for i in range(1, len(self.dice.nmol)): - nsites_total += self.dice.nmol[i] * len(self.system.molecule[i]) + nsites_total += self.dice.nmol[i] * len(self.system.molecule[i].atom) thickness = [] picked_mols = [] @@ -691,7 +712,7 @@ class Internal: for mol in range(nmols): ## Run over molecules of each type new_molecule = [] - for site in range(len(self.system.molecule[types].atoms)): ## Run over sites of each molecule + for site in range(len(self.system.molecule[types].atom)): ## Run over sites of each molecule new_molecule.append({}) line = xyzfile.pop(0).split() @@ -771,6 +792,333 @@ class Internal: return asec_charges + ## Dice related Upper fuctions + + def print_last_config(self, 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 + self.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(self.system.molecule[0].atom) * self.dice.nmol[0] + for i in range(1, len(self.dice.nmol)): + nsites += self.dice.nmol[i] * len(self.system.molecule[i].atom) + + 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 = self.dice.outname + ".xyz.last-" + proc_dir + fh = open(file, "w") + for line in xyzfile: + fh.write(line) + + def new_density(self, proc): + + file = self.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(self.system.molecule)): + + total_mass += self.system.molecule[i].total_mass * self.dice.nmol[i] + + density = (total_mass / volume) * umaAng3_to_gcm3 + + return density + + def simulation_process(self, cycle, proc): + + try: + self.dice.make_proc_dir(cycle, proc) + self.make_inputs(cycle, proc) + self.dice.run_dice(cycle, proc, self.outfile) + except Exception as err: + sys.exit(err) + + def make_inputs(self, 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 self.randominit == False or self.player.cyc > 1: + xyzfile = self.dice.outname + ".xyz.last-" + "p{:02d}".format(proc) + self.make_init_file(path, xyzfile) + + if len(self.dice.nstep) == 2: ## Means NVT simulation + + self.make_nvt_ter(path) + self.make_nvt_eq(path) + + elif len(self.dice.nstep) == 3: ## Means NPT simulation + + if self.randominit: + self.make_nvt_ter(path) + else: + self.dens = self.new_density(proc) + + self.make_npt_ter(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): + + 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(self.dice.title)) + fh.write("ncores = {}\n".format(self.dice.ncores)) + fh.write("ljname = {}\n".format(self.dice.ljname)) + fh.write("outname = {}\n".format(self.dice.outname)) + + string = " ".join(str(x) for x in self.dice.nmol) + fh.write("nmol = {}\n".format(string)) + + 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: + fh.write("init = yesreadxyz\n") + fh.write("nstep = {}\n".format(self.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.write("upbuf = {}".format(self.dice.upbuf)) + + + fh.close() + + def make_nvt_eq(self, 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(self.dice.title)) + fh.write("ncores = {}\n".format(self.dice.ncores)) + fh.write("ljname = {}\n".format(self.dice.ljname)) + fh.write("outname = {}\n".format(self.dice.outname)) + + string = " ".join(str(x) for x in self.dice.nmol) + fh.write("nmol = {}\n".format(string)) + + fh.write("dens = {}\n".format(self.dice.dens)) + fh.write("temp = {}\n".format(self.dice.temp)) + fh.write("init = no\n") + fh.write("nstep = {}\n".format(self.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(self.isave)) + fh.write("irdf = {}\n".format(10 * self.player.nprocs)) + + seed = int(1e6 * random.random()) + fh.write("seed = {}\n".format(seed)) + + fh.close() + + def make_npt_ter(self,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(self.dice.title)) + fh.write("ncores = {}\n".format(self.dice.ncores)) + fh.write("ljname = {}\n".format(self.dice.ljname)) + fh.write("outname = {}\n".format(self.dice.outname)) + + string = " ".join(str(x) for x in self.dice.nmol) + fh.write("nmol = {}\n".format(string)) + + 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: + 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))) + + 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() + + def make_npt_eq(self, 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(self.dice.title)) + fh.write("ncores = {}\n".format(self.dice.ncores)) + fh.write("ljname = {}\n".format(self.dice.ljname)) + fh.write("outname = {}\n".format(self.dice.outname)) + + string = " ".join(str(x) for x in self.dice.nmol) + fh.write("nmol = {}\n".format(string)) + + fh.write("press = {}\n".format(self.dice.press)) + fh.write("temp = {}\n".format(self.dice.temp)) + + fh.write("nstep = 5\n") + + fh.write("vstep = {}\n".format(int(self.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(self.dice.isave)) + fh.write("irdf = {}\n".format(10 * self.player.nprocs)) + + seed = int(1e6 * random.random()) + fh.write("seed = {}\n".format(seed)) + + fh.close() + + def make_init_file(self, 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(self.dice.nmol)): + nsites_mm += self.dice.nmol[i] * len(self.system.molecule[i].atom) + + 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 + self.dice.outname + ".xy" + + try: + fh = open(file, "w") + 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].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("$end") + + fh.close() + + def make_potential(self, path): + + fstr = "{:<3d} {:>3d} {:>10.5f} {:>10.5f} {:>10.5f} {:>10.6f} {:>9.5f} {:>7.4f}\n" + + file = path + os.sep + self.dice.ljname + try: + fh = open(file, "w") + except: + sys.exit("Error: cannot open file {}".format(file)) + + fh.write("{}\n".format(self.dice.combrule)) + fh.write("{}\n".format(len(self.dice.nmol))) + + nsites_qm = len(self.system.molecule[0].atom) + len(self.system.molecule[0].ghost_atoms) + len(self.system.molecule[0].lp_atoms) + + ## Print the sites of the QM molecule + fh.write("{} {}\n".format(nsites_qm, self.system.molecule[0].molname)) + for atom in self.system.molecule[0].atom: + fh.write(fstr.format(atom.lbl, atom.na, atom.rx, atom.ry, atom.rz, + atom.chg, atom.eps, atom.sig)) + + ghost_label = self.system.molecule[0].atom[-1].lbl + 1 + for i in self.system.molecule[0].ghost_atoms: + fh.write(fstr.format(ghost_label, ghost_number, self.system.molecule[0].atom[i].rx, self.system.molecule[0].atom[i].ry, + self.system.molecule[0].atom[i].rz, self.system.molecule[0].atom[i].chg, 0, 0)) + + ghost_label += 1 + for lp in self.system.molecule[0].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 self.system.molecule[1:]: + fh.write("{} {}\n".format(len(mol.atom), mol.molname)) + for atom in mol.atom: + fh.write(fstr.format(atom.lbl, atom.na, atom.rx, atom.ry, + atom.rz, atom.chg, atom.eps, atom.sig)) + class Player: def __init__(self): @@ -799,6 +1147,7 @@ class Internal: self.progname = "dice" self.path = None + self.init = "yes" self.temp = 300.0 self.press = 1.0 self.isave = 1000 # ASEC construction will take this into account @@ -814,7 +1163,162 @@ class Internal: self.nstep = [] # 2 or 3 integer values related to 2 or 3 simulations # (NVT th + NVT eq) or (NVT th + NPT th + NPT eq). # This will control the 'nstep' keyword of Dice + self.upbuf = 360 + def make_proc_dir(self, 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(self, cycle, proc, fh): + + 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() + except Exception as err: + print("I/O error({0}): {1}".format(err)) + + path = step_dir + os.sep + proc_dir + working_dir = os.getcwd() + os.chdir(path) + + if len(self.nstep) == 2: ## Means NVT simulation + + ## NVT thermalization + string = "(from " + ("random" if self.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(self.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(self.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(self.nstep) == 3: ## Means NPT simulation + + ## NVT thermalization if randominit + if self.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(self.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 self.randominit else " ") + fh.write("p{:02d}> NPT thermalization initiated{}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) + 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(self.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) class Gaussian: diff --git 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b/control.in @@ -2,20 +2,21 @@ initcyc = 1 maxcyc = 3 opt = NO -nprocs = 2 -qmprog = g09 +nprocs = 4 +qmprog = g16 lps = no ghosts = no altsteps = 20000 # dice -ncores = 1 +ncores = 3 nmol = 1 100 dens = 0.75 nstep = 40000 60000 50000 isave = 1000 ljname = phb.pot outname = phb +init = yes # Gaussian level = MP2/aug-cc-pVTZ \ No newline at end of file diff --git a/diceplayer.py b/diceplayer.py index 9b609ba..ba1f1c5 100644 --- a/diceplayer.py +++ b/diceplayer.py @@ -96,7 +96,7 @@ if __name__ == '__main__': for i in range(len(internal.system.molecule)): - internal.outfile.write("\nMolecule type {}:\n\n".format(i + 1)) + internal.outfile.write("\nMolecule type {} - {}:\n\n".format(i + 1, internal.system.molecule[i].molname)) internal.system.molecule[i].print_mol_info(internal.outfile) internal.outfile.write(" Translating and rotating molecule to standard orientation...") internal.system.molecule[i].standard_orientation() @@ -120,82 +120,83 @@ if __name__ == '__main__': except EnvironmentError as err: sys.exit(err) - # internal.outfile.write("\nStarting the iterative process.\n") + internal.outfile.write("\nStarting the iterative process.\n") - # ## Initial position (in Bohr) - # position = internal.system.molecule[0].read_position() + ## Initial position (in Bohr) + 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 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 player['qmprog'] == "molcas": - # #Molcas.read_forces("grad_hessian.dat") - # #Molcas.read_hessian("grad_hessian.dat") + #if player['qmprog'] == "molcas": + #Molcas.read_forces("grad_hessian.dat") + #Molcas.read_hessian("grad_hessian.dat") - #### - #### Start the iterative process - #### + ### + ### Start the iterative process + ### -# for cycle in range(internal.player.cyc, internal.player.cyc + internal.player.maxcyc): + for cycle in range(internal.player.cyc, internal.player.cyc + 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.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) + make_step_dir(cycle) -# if internal.player.altsteps == 0 or cycle == 1: -# internal.dice.randominit = True -# else: -# internal.dice.randominit = False + if internal.player.altsteps == 0 or internal.player.cyc == 1: + internal.dice.randominit = True + else: + internal.dice.randominit = False -# #### -# #### Start block of parallel simulations -# #### + #### + #### Start block of parallel simulations + #### -# procs = [] -# sentinels = [] -# for proc in range(1, internal.player.nprocs + 1): + procs = [] + sentinels = [] + for proc in range(1, internal.player.nprocs + 1): -# p = Process(target=Dice.simulation_process, args=(cycle, proc, internal.outfile)) -# p.start() -# procs.append(p) -# sentinels.append(p.sentinel) + p = Process(target=internal.simulation_process, args=(cycle, proc)) + p.start() + procs.append(p) + sentinels.append(p.sentinel) -# while procs: -# finished = connection.wait(sentinels) -# for proc_sentinel in finished: -# i = sentinels.index(proc_sentinel) -# status = procs[i].exitcode -# procs.pop(i) -# sentinels.pop(i) -# if status != 0: -# for p in procs: -# p.terminate() -# sys.exit(status) + while procs: + finished = connection.wait(sentinels) + for proc_sentinel in finished: + i = sentinels.index(proc_sentinel) + status = procs[i].exitcode + procs.pop(i) + sentinels.pop(i) + if status != 0: + for p in procs: + p.terminate() + sys.exit(status) + + for proc in range(1, internal.player.nprocs + 1): + internal.print_last_config(cycle, proc) -# for proc in range(1, internal.player.nprocs + 1): -# Dice.print_last_config(cycle, proc) + #### + #### End of parallel simulations block + #### -# #### -# #### End of parallel simulations block -# #### + # ## Make ASEC + # internal.outfile.write("\nBuilding the ASEC and vdW meanfields... ") + # asec_charges = internal.populate_asec_vdw(cycle) -# ## Make ASEC -# internal.outfile.write("\nBuilding the ASEC and vdW meanfields... ") -# asec_charges = internal.populate_asec_vdw(cycle) + # ## After ASEC is built, compress files bigger than 1MB + # for proc in range(1, internal.player.nprocs + 1): + # path = "step{:02d}".format(cycle) + os.sep + "p{:02d}".format(proc) + # compress_files_1mb(path) -# ## After ASEC is built, compress files bigger than 1MB -# for proc in range(1, internal.player.nprocs + 1): -# path = "step{:02d}".format(cycle) + os.sep + "p{:02d}".format(proc) -# compress_files_1mb(path) - -# #### -# #### Start QM calculation -# #### + #### + #### Start QM calculation + #### # make_qm_dir(cycle) diff --git a/phb.pot b/phb.pot index 976c15f..2327edd 100644 --- a/phb.pot +++ b/phb.pot @@ -32,7 +32,7 @@ 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 +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 diff --git a/phb.xyz.last-p01 b/phb.xyz.last-p01 deleted file mode 100644 index baa2f94..0000000 --- a/phb.xyz.last-p01 +++ /dev/null @@ -1,1633 +0,0 @@ - 1631 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C -4.39451 0.69877 0.42135 - C -4.50462 -0.64085 -0.14109 - C -3.26684 -1.26791 -0.60175 - C -2.06431 -0.65497 -0.47984 - C -1.96616 0.66607 0.10697 - C -3.19548 1.32176 0.49927 - O -5.60404 -1.21371 -0.27098 - N -0.86362 1.36598 0.27325 - C 0.39404 0.81282 0.14027 - C 1.41894 1.64657 -0.34174 - C 0.75738 -0.47146 0.58799 - C 2.71789 1.19390 -0.47150 - C 2.06811 -0.91191 0.50714 - C 3.07989 -0.11182 -0.06743 - N 4.36793 -0.57207 -0.20927 - C 5.42185 0.39750 -0.45166 - C 4.75210 -1.76763 0.51835 - H 6.36507 -0.13322 -0.53303 - H 5.25578 0.92315 -1.38908 - H 5.50428 1.13576 0.35131 - H 4.14009 -2.61357 0.21499 - H 5.78325 -2.00329 0.27512 - H 4.66588 -1.64488 1.60246 - H 0.02259 -1.09175 1.08403 - H 2.30725 -1.87907 0.92097 - H 3.46276 1.87073 -0.86111 - H 1.16546 2.65847 -0.62726 - H -3.10068 2.32253 0.89887 - H -5.30585 1.17717 0.75208 - H -3.35667 -2.23023 -1.08683 - H -1.17372 -1.11275 -0.88718 - C 0.32518 -0.85357 -4.42674 - C -1.07258 -0.83973 -4.34907 - C -1.73631 0.31776 -3.95110 - C -1.00589 1.46775 -3.62864 - Si 0.38422 1.45394 -3.70592 - XX 1.05166 0.29017 -4.10605 - H 0.83997 -1.75139 -4.73544 - H -1.63606 -1.72685 -4.59782 - H -1.52071 2.36557 -3.31996 - H 2.12995 0.27947 -4.16597 - O 1.09379 2.57108 -3.39270 - H 0.48986 3.27345 -3.14065 - C -3.24392 0.33268 -3.86731 - H -3.60248 1.32066 -4.06785 - H -3.64795 -0.34663 -4.58853 - H -3.54955 0.03462 -2.88619 - C -3.05177 -4.53114 0.49489 - C -3.86645 -3.70869 1.28221 - C -3.32567 -3.03081 2.37157 - C -1.96727 -3.17163 2.67957 - Si -1.15707 -3.98959 1.89653 - XX -1.70073 -4.67124 0.80119 - H -3.47125 -5.05694 -0.35003 - H -4.91435 -3.60006 1.04465 - H -1.54779 -2.64582 3.52452 - H -1.07229 -5.30567 0.19383 - O 0.16254 -4.12641 2.19570 - H 0.37186 -3.59718 2.96883 - C -4.20432 -2.14372 3.22076 - H -3.61835 -1.34696 3.62905 - H -4.98899 -1.73664 2.61787 - H -4.62832 -2.71896 4.01714 - C 3.94422 4.69406 0.86051 - C 5.01475 4.19115 0.11148 - C 4.91733 4.11106 -1.27514 - C 3.74891 4.53344 -1.92033 - Si 2.68422 5.03363 -1.17537 - XX 2.78211 5.11418 0.21888 - H 4.01982 4.75616 1.93610 - H 5.91611 3.86528 0.60917 - H 3.67333 4.47133 -2.99590 - H 1.95629 5.50217 0.79671 - O 1.54918 5.44397 -1.80210 - H 1.64514 5.32271 -2.74955 - C 6.07199 3.56860 -2.08310 - H 6.07884 4.02899 -3.04892 - H 6.99147 3.78261 -1.57938 - H 5.96380 2.50980 -2.19339 - C -4.47084 2.80523 3.74702 - C -3.08691 3.01346 3.78393 - C -2.53227 4.12094 3.14800 - C -3.35854 5.02637 2.47163 - Si -4.73491 4.81929 2.43492 - XX -5.29263 3.70573 3.07433 - H -4.90101 1.94616 4.24030 - H -2.44946 2.31494 4.30571 - H -2.92834 5.88542 1.97835 - H -6.36027 3.54512 3.04585 - O -5.53758 5.69882 1.77788 - H -5.00168 6.39911 1.39844 - C -1.03956 4.34550 3.18781 - H -0.83558 5.39506 3.14663 - H -0.64200 3.94019 4.09478 - H -0.58344 3.86036 2.35027 - C -5.28964 3.84467 -3.75755 - C -3.91888 4.05680 -3.56782 - C -3.43395 4.38908 -2.30564 - C -4.31715 4.51105 -1.22626 - Si -5.68039 4.30007 -1.41498 - XX -6.16809 3.96595 -2.68405 - H -5.66576 3.58691 -4.73660 - H -3.23754 3.96273 -4.40051 - H -3.94103 4.76879 -0.24724 - H -7.22547 3.80230 -2.83042 - O -6.53839 4.41853 -0.36644 - H -6.04662 4.65031 0.42478 - C -1.95549 4.61790 -2.10100 - H -1.68766 4.34677 -1.10117 - H -1.40260 4.01815 -2.79344 - H -1.72861 5.65089 -2.26337 - C 1.08124 0.24892 5.90529 - C 1.07497 0.01377 7.28537 - C 0.95187 -1.28583 7.76965 - C 0.83435 -2.35745 6.87644 - Si 0.84061 -2.12361 5.50390 - XX 0.96439 -0.81689 5.01691 - H 1.17675 1.25701 5.52969 - H 1.16564 0.84044 7.97439 - H 0.73886 -3.36557 7.25206 - H 0.96925 -0.63553 3.95227 - O 0.72645 -3.16460 4.63623 - H 0.65105 -3.98507 5.12896 - C 0.94508 -1.53944 9.25819 - H 1.35846 -2.50610 9.45714 - H 1.53230 -0.79229 9.74992 - H -0.06031 -1.49965 9.62213 - C 5.76807 -5.67635 1.20704 - C 5.20234 -6.00537 -0.03054 - C 3.81828 -6.01966 -0.18159 - C 2.99237 -5.70503 0.90415 - Si 3.55503 -5.37780 2.13495 - XX 4.94667 -5.36342 2.28693 - H 6.84167 -5.66523 1.32419 - H 5.83944 -6.24809 -0.86813 - H 1.91881 -5.71611 0.78700 - H 5.38310 -5.10959 3.24166 - O 2.75274 -5.07217 3.18968 - H 1.83335 -5.12845 2.91921 - C 3.20810 -6.37451 -1.51642 - H 2.27455 -5.86387 -1.62888 - H 3.87251 -6.08021 -2.30184 - H 3.04485 -7.43088 -1.56441 - C -1.30478 -7.62282 -3.05146 - C -1.35182 -6.29181 -2.61986 - C -0.78635 -5.28661 -3.39987 - C -0.17068 -5.60686 -4.61575 - Si -0.12388 -6.93057 -5.04495 - XX -0.69246 -7.94136 -4.26073 - H -1.74345 -8.40250 -2.44641 - H -1.82677 -6.04474 -1.68191 - H 0.26795 -4.82718 -5.22078 - H -0.65619 -8.96813 -4.59367 - O 0.47420 -7.24170 -6.22610 - H 0.80955 -6.44081 -6.63562 - C -0.83708 -3.85109 -2.93437 - H -0.86221 -3.20124 -3.78412 - H -1.71558 -3.69879 -2.34283 - H 0.03059 -3.63586 -2.34634 - C 4.85641 -4.82336 -6.76482 - C 4.06925 -4.76783 -5.60841 - C 3.76020 -3.53729 -5.03498 - C 4.23662 -2.35545 -5.61483 - Si 5.01948 -2.41064 -6.76492 - XX 5.33027 -3.64794 -7.34155 - H 5.09615 -5.77788 -7.20959 - H 3.70171 -5.67951 -5.16113 - H 3.99691 -1.40090 -5.17004 - H 5.93752 -3.69073 -8.23364 - O 5.48232 -1.26256 -7.32820 - H 5.18134 -0.50984 -6.81387 - C 2.91117 -3.47742 -3.78770 - H 2.35464 -2.56358 -3.77861 - H 2.23524 -4.30683 -3.77623 - H 3.54198 -3.51946 -2.92445 - C -2.02379 8.81241 2.68056 - C -0.77164 8.78484 2.05500 - C -0.65555 8.31362 0.74997 - C -1.79108 7.86737 0.06333 - Si -3.03636 7.89481 0.68547 - XX -3.15314 8.36861 1.99768 - H -2.11378 9.17793 3.69281 - H 0.10433 9.12910 2.58468 - H -1.70107 7.50185 -0.94897 - H -4.11909 8.38987 2.48024 - O -4.13948 7.46129 0.01845 - H -3.88802 7.17219 -0.86176 - C 0.69501 8.28388 0.07528 - H 0.56960 8.41195 -0.97962 - H 1.30371 9.07491 0.46074 - H 1.16863 7.34371 0.26661 - C -2.27781 -0.61861 6.08326 - C -2.31472 -1.89208 6.66372 - C -2.52780 -2.02711 8.03303 - C -2.70512 -0.88941 8.82941 - Si -2.66840 0.37708 8.25209 - XX -2.45416 0.51293 6.87526 - H -2.11252 -0.51390 5.02113 - H -2.17793 -2.76971 6.04939 - H -2.87040 -0.99413 9.89155 - H -2.42570 1.49531 6.42747 - O -2.84064 1.48230 9.02569 - H -2.97492 1.21627 9.93830 - C -2.56762 -3.40059 8.65912 - H -3.21573 -3.38589 9.51040 - H -2.93353 -4.10787 7.94445 - H -1.58181 -3.68135 8.96617 - C 4.55608 1.73964 -5.59088 - C 5.12252 1.01972 -4.53218 - C 6.46351 0.64832 -4.58157 - C 7.24543 0.99481 -5.68998 - Si 6.68206 1.71078 -6.74289 - XX 5.33374 2.08422 -6.69330 - H 3.51592 2.02773 -5.55256 - H 4.51934 0.75246 -3.67715 - H 8.28559 0.70674 -5.72830 - H 4.89678 2.63962 -7.51000 - O 7.44164 2.04735 -7.81963 - H 8.33506 1.71847 -7.69630 - C 7.07446 -0.12814 -3.43969 - H 8.11436 0.11133 -3.36162 - H 6.57934 0.13072 -2.52712 - H 6.96254 -1.17668 -3.62116 - C 6.68595 1.62636 7.74190 - C 6.60209 0.27247 8.08823 - C 6.10771 -0.65140 7.17136 - C 5.69452 -0.22646 5.90303 - Si 5.77791 1.12004 5.55856 - XX 6.27499 2.04904 6.48046 - H 7.06943 2.34292 8.45310 - H 6.92085 -0.05536 9.06666 - H 5.31106 -0.94303 5.19178 - H 6.33968 3.09344 6.21326 - O 5.37652 1.53282 4.32651 - H 5.06524 0.77786 3.82181 - C 6.01729 -2.11162 7.54493 - H 6.13444 -2.71223 6.66722 - H 6.79038 -2.34915 8.24548 - H 5.06282 -2.30832 7.98688 - C -5.71402 -5.04822 6.18067 - C -6.76752 -5.26155 5.28369 - C -6.50698 -5.75705 4.00888 - C -5.19142 -6.04200 3.62404 - Si -4.14366 -5.82985 4.51613 - XX -4.40561 -5.33160 5.79796 - H -5.91616 -4.66384 7.16950 - H -7.78239 -5.04169 5.58057 - H -4.98928 -6.42636 2.63522 - H -3.59286 -5.16704 6.48991 - O -2.86574 -6.10666 4.14228 - H -2.86054 -6.43735 3.24109 - C -7.64322 -5.98711 3.04146 - H -7.39478 -6.79479 2.38504 - H -8.53156 -6.23043 3.58598 - H -7.80850 -5.09919 2.46772 - C 0.72837 -2.30369 -7.56069 - C 1.36951 -3.38018 -8.18526 - C 0.62838 -4.47791 -8.61461 - C -0.75800 -4.50519 -8.42175 - Si -1.39562 -3.43458 -7.80059 - XX -0.65048 -2.33078 -7.36885 - H 1.30328 -1.45220 -7.22765 - H 2.43900 -3.35915 -8.33405 - H -1.33290 -5.35668 -8.75478 - H -1.14508 -1.50034 -6.88703 - O -2.74238 -3.46106 -7.61322 - H -3.09807 -4.28108 -7.96341 - C 1.31991 -5.63898 -9.28826 - H 0.64849 -6.10017 -9.98216 - H 2.18446 -5.28519 -9.81003 - H 1.61678 -6.35443 -8.55002 - C 2.74425 9.03737 4.70547 - C 3.06937 7.71473 4.38150 - C 2.15915 6.69199 4.63483 - C 0.91883 6.98629 5.21360 - Si 0.59552 8.30168 5.53581 - XX 1.51066 9.33008 5.28108 - H 3.45027 9.83062 4.50892 - H 4.02619 7.48770 3.93500 - H 0.21281 6.19300 5.41012 - H 1.25985 10.35037 5.53103 - O -0.60938 8.58758 6.09803 - H -1.11309 7.77730 6.20450 - C 2.50983 5.26540 4.28537 - H 1.61687 4.72748 4.04409 - H 3.17011 5.25645 3.44347 - H 2.99091 4.80151 5.12099 - C 0.97309 5.83505 -5.28762 - C 0.60334 7.04323 -5.89062 - C 1.40716 7.60176 -6.88083 - C 2.58517 6.95518 -7.27353 - Si 2.95290 5.75362 -6.67383 - XX 2.14470 5.19195 -5.67817 - H 0.34962 5.40182 -4.51956 - H -0.30539 7.54203 -5.58770 - H 3.20867 7.38839 -8.04159 - H 2.42995 4.25991 -5.21300 - O 4.09724 5.12548 -7.05530 - H 4.53012 5.63831 -7.74175 - C 1.00834 8.90486 -7.53118 - H 1.37295 8.92783 -8.53690 - H -0.05833 8.98908 -7.53649 - H 1.42784 9.72111 -6.98101 - C -5.80626 6.90001 5.11422 - C -6.36784 5.73095 5.64141 - C -5.58690 4.86537 6.40265 - C -4.24004 5.16410 6.64089 - Si -3.68153 6.32676 6.11658 - XX -4.46673 7.19714 5.35114 - H -6.41204 7.57137 4.52376 - H -7.40686 5.50049 5.45762 - H -3.63427 4.49269 7.23135 - H -4.03351 8.09895 4.94447 - O -2.37318 6.61696 6.34801 - H -1.98186 5.92400 6.88493 - C -6.19258 3.60447 6.97124 - H -5.69702 3.35139 7.88523 - H -7.23336 3.76329 7.16197 - H -6.07653 2.80511 6.26949 - C -5.83224 -7.94742 -0.58542 - C -6.33554 -8.56082 0.56804 - C -5.46188 -9.01886 1.55069 - C -4.08011 -8.86601 1.38525 - Si -3.57960 -8.25597 0.23812 - XX -4.45797 -7.79540 -0.74997 - H -6.50991 -7.59216 -1.34758 - H -7.40145 -8.67873 0.69568 - H -3.40244 -9.22126 2.14744 - H -4.06972 -7.32221 -1.63979 - O -2.23734 -8.10748 0.07740 - H -1.78147 -8.47339 0.83896 - C -6.00472 -9.68048 2.79479 - H -5.34079 -9.49875 3.61395 - H -6.96947 -9.27701 3.02128 - H -6.08845 -10.73447 2.63059 - C 8.25112 -3.09309 4.17707 - C 8.38098 -1.80397 3.64667 - C 8.94766 -1.62295 2.38777 - C 9.38759 -2.73004 1.65241 - Si 9.25846 -4.01210 2.17992 - XX 8.68869 -4.19421 3.44569 - H 7.81157 -3.23351 5.15352 - H 8.04159 -0.94989 4.21394 - H 9.82713 -2.58965 0.67596 - H 8.58852 -5.18870 3.85487 - O 9.68581 -5.08754 1.46555 - H 10.04751 -4.79145 0.62704 - C 9.08769 -0.23255 1.81566 - H 9.02836 -0.27838 0.74829 - H 8.30079 0.38827 2.19029 - H 10.03316 0.17777 2.10305 - C 9.85745 5.46182 2.12988 - C 8.87040 6.45346 2.17834 - C 7.62141 6.16655 2.72275 - C 7.35262 4.88640 3.22165 - Si 8.33428 3.90018 3.17346 - XX 9.59013 4.18858 2.62610 - H 10.82621 5.68439 1.70764 - H 9.07774 7.44097 1.79348 - H 6.38384 4.66380 3.64391 - H 10.35156 3.42358 2.58874 - O 8.07319 2.65660 3.65812 - H 7.17457 2.62646 3.99451 - C 6.55680 7.23612 2.77501 - H 5.92147 7.06605 3.61902 - H 7.02011 8.19639 2.86508 - H 5.97441 7.20381 1.87798 - C 1.09784 -6.32552 8.41699 - C 0.07031 -7.03871 9.04589 - C -1.11650 -7.29610 8.36481 - C -1.28227 -6.84171 7.05103 - Si -0.26038 -6.13242 6.42557 - XX 0.93296 -5.87359 7.11033 - H 2.01835 -6.12589 8.94530 - H 0.19816 -7.38923 10.05940 - H -2.20283 -7.04135 6.52270 - H 1.72561 -5.32341 6.62519 - O -0.42142 -5.69101 5.14932 - H -1.28825 -5.94994 4.82826 - C -2.22478 -8.06536 9.04316 - H -2.78271 -8.60871 8.30943 - H -1.80339 -8.74963 9.74958 - H -2.87359 -7.38274 9.55111 - C -0.02967 1.25711 -7.94651 - C -1.24907 1.81331 -8.35116 - C -1.50785 2.01375 -9.70448 - C -0.54864 1.65907 -10.66059 - Si 0.66404 1.10590 -10.25811 - XX 0.92433 0.90437 -8.89739 - H 0.17097 1.10168 -6.89679 - H -1.98902 2.08692 -7.61364 - H -0.74936 1.81451 -11.71033 - H 1.86500 0.47530 -8.58523 - O 1.59586 0.76136 -11.18689 - H 1.26279 0.96316 -12.06440 - C -2.82303 2.61362 -10.14094 - H -3.08250 2.23836 -11.10879 - H -3.58617 2.34873 -9.43932 - H -2.73235 3.67892 -10.18403 - C 1.35356 5.74448 8.68350 - C 0.30207 6.61231 9.00176 - C -0.98657 6.11248 9.16967 - C -1.23082 4.74208 9.02025 - Si -0.18508 3.87901 8.70375 - XX 1.11066 4.38151 8.53488 - H 2.35310 6.13220 8.55326 - H 0.49049 7.66949 9.11701 - H -2.23041 4.35436 9.15049 - H 1.92182 3.71204 8.28941 - O -0.42233 2.54775 8.55859 - H -1.35427 2.37089 8.70626 - C -2.12070 7.04849 9.51291 - H -2.85231 6.52496 10.09218 - H -1.74266 7.87464 10.07817 - H -2.57076 7.40916 8.61159 - C 7.21375 -3.99043 -2.81585 - C 7.60919 -3.43434 -4.03830 - C 8.96121 -3.24613 -4.31269 - C 9.92524 -3.61301 -3.36606 - Si 9.53196 -4.16607 -2.15030 - XX 8.17255 -4.35533 -1.87435 - H 6.16503 -4.13643 -2.60305 - H 6.86556 -3.15133 -4.76854 - H 10.97397 -3.46703 -3.57887 - H 7.86751 -4.78434 -0.93130 - O 10.46847 -4.52245 -1.23074 - H 11.34381 -4.32809 -1.57368 - C 9.38769 -2.64637 -5.63114 - H 10.34871 -3.03010 -5.90339 - H 8.67446 -2.90210 -6.38667 - H 9.44213 -1.58183 -5.53780 - C -11.98041 2.51439 -0.73884 - C -11.26633 1.33179 -0.96577 - C -9.87463 1.35488 -1.00188 - C -9.18939 2.56074 -0.81126 - Si -9.89957 3.73687 -0.58557 - XX -11.29890 3.71372 -0.54925 - H -13.05986 2.49644 -0.71081 - H -11.79493 0.40157 -1.11282 - H -8.10988 2.57866 -0.83925 - H -11.84976 4.62601 -0.37419 - O -9.23390 4.90828 -0.40040 - H -8.28848 4.75106 -0.45510 - C -9.10441 0.07937 -1.24663 - H -8.15717 0.13424 -0.75215 - H -9.65923 -0.75142 -0.86334 - H -8.95120 -0.04865 -2.29781 - C 1.79104 -12.01480 -0.69025 - C 1.92659 -11.89579 -2.07857 - C 1.69421 -10.67080 -2.69831 - C 1.32494 -9.55811 -1.93311 - Si 1.19013 -9.67649 -0.55238 - XX 1.42378 -10.90815 0.07083 - H 1.97130 -12.96498 -0.20954 - H 2.21146 -12.75415 -2.66887 - H 1.14465 -8.60793 -2.41381 - H 1.31919 -10.99995 1.14184 - O 0.83140 -8.59561 0.19095 - H 0.71043 -7.83711 -0.38494 - C 1.84046 -10.54245 -4.19573 - H 2.14385 -9.54597 -4.44034 - H 2.57832 -11.23526 -4.54276 - H 0.90274 -10.75516 -4.66520 - C 3.72447 9.44886 -1.67321 - C 2.90656 10.36226 -2.34899 - C 2.69373 10.22580 -3.71821 - C 3.29770 9.17510 -4.41915 - Si 4.11115 8.26670 -3.74704 - XX 4.32517 8.40389 -2.37028 - H 3.88955 9.55477 -0.61114 - H 2.44063 11.17282 -1.80828 - H 3.13263 9.06921 -5.48119 - H 4.95612 7.69924 -1.84899 - O 4.69785 7.24601 -4.42794 - H 4.45068 7.29565 -5.35424 - C 1.81154 11.21097 -4.44711 - H 1.34247 10.72398 -5.27637 - H 1.06145 11.58001 -3.77928 - H 2.40568 12.02699 -4.80216 - C 1.53595 -9.60529 6.12353 - C 2.88901 -9.74371 5.79174 - C 3.29478 -9.63669 4.46413 - C 2.34966 -9.39070 3.46100 - Si 1.00403 -9.25309 3.79101 - XX 0.59598 -9.36067 5.12587 - H 1.22125 -9.68830 7.15339 - H 3.61810 -9.93344 6.56561 - H 2.66437 -9.30771 2.43119 - H -0.44779 -9.25390 5.38181 - O 0.08590 -9.01412 2.81655 - H 0.52725 -8.96941 1.96519 - C 4.75410 -9.78596 4.10627 - H 4.97080 -9.19732 3.23938 - H 5.35786 -9.45210 4.92414 - H 4.96783 -10.81422 3.90167 - C -3.52331 -7.58566 -7.53869 - C -3.89372 -6.88927 -6.38205 - C -4.73349 -5.78254 -6.47462 - C -5.20748 -5.36612 -7.72440 - Si -4.83908 -6.05872 -8.87471 - XX -3.99471 -7.17153 -8.78168 - H -2.87193 -8.44408 -7.46686 - H -3.52809 -7.21050 -5.41793 - H -5.85885 -4.50766 -7.79623 - H -3.70897 -7.70874 -9.67389 - O -5.29952 -5.65419 -10.08879 - H -5.86129 -4.88373 -9.97738 - C -5.13298 -5.03145 -5.22715 - H -6.10411 -4.60353 -5.36401 - H -5.15412 -5.70544 -4.39639 - H -4.42386 -4.25303 -5.03698 - C 10.54315 0.92397 -4.51582 - C 9.96817 1.70948 -3.50963 - C 10.17360 1.38600 -2.17103 - C 10.95517 0.27525 -1.83130 - Si 11.52698 -0.50592 -2.83201 - XX 11.32045 -0.18074 -4.17797 - H 10.38378 1.17491 -5.55411 - H 9.36530 2.56635 -3.77171 - H 11.11452 0.02432 -0.79302 - H 11.76402 -0.78670 -4.95422 - O 12.28617 -1.58490 -2.50201 - H 12.32731 -1.66700 -1.54637 - C 9.55345 2.23318 -1.08580 - H 10.17442 2.20763 -0.21475 - H 9.46241 3.24239 -1.42941 - H 8.58414 1.84987 -0.84414 - C -7.49260 8.06257 -5.57960 - C -6.76833 8.68721 -4.55722 - C -6.88467 8.23534 -3.24538 - C -7.72594 7.15633 -2.94874 - Si -8.44623 6.53511 -3.96552 - XX -8.32931 6.98941 -5.28460 - H -7.40236 8.41306 -6.59715 - H -6.11930 9.51962 -4.78610 - H -7.81620 6.80580 -1.93120 - H -8.88806 6.50753 -6.07330 - O -9.26348 5.48689 -3.67736 - H -9.22906 5.30387 -2.73559 - C -6.10348 8.90905 -2.14268 - H -5.88139 8.19626 -1.37621 - H -5.19087 9.30119 -2.54041 - H -6.68475 9.70706 -1.73010 - C -1.70406 10.98731 -4.42161 - C -2.46634 11.40419 -5.51943 - C -3.31729 10.50573 -6.15756 - C -3.41066 9.18544 -5.70144 - Si -2.65256 8.77085 -4.60964 - XX -1.79692 9.67420 -3.96793 - H -1.04403 11.68424 -3.92663 - H -2.39434 12.42274 -5.87128 - H -4.07072 8.48854 -6.19642 - H -1.20891 9.35261 -3.12109 - O -2.74326 7.48828 -4.16651 - H -3.36849 7.00492 -4.71155 - C -4.13942 10.95537 -7.34158 - H -5.04976 10.39419 -7.37750 - H -4.36594 11.99653 -7.24386 - H -3.58526 10.79405 -8.24257 - C -2.31202 -11.13421 -5.00398 - C -1.82353 -11.67595 -3.80904 - C -2.43435 -11.35712 -2.59913 - C -3.53700 -10.49475 -2.57754 - Si -4.02280 -9.95596 -3.76594 - XX -3.40869 -10.27654 -4.98252 - H -1.83821 -11.38154 -5.94247 - H -0.97294 -12.34118 -3.82569 - H -4.01081 -10.24740 -1.63904 - H -3.78551 -9.85863 -5.90435 - O -5.09396 -9.11827 -3.74497 - H -5.39288 -9.00368 -2.83994 - C -1.90751 -11.94143 -1.31031 - H -2.71130 -12.04787 -0.61213 - H -1.47419 -12.90029 -1.50430 - H -1.16367 -11.29008 -0.90125 - C -4.91089 -1.10154 -9.05978 - C -5.79832 -0.06480 -8.74728 - C -7.16070 -0.21735 -8.99096 - C -7.64308 -1.40752 -9.54845 - Si -6.76047 -2.43856 -9.85922 - XX -5.39064 -2.28525 -9.61423 - H -3.85416 -0.98317 -8.87072 - H -5.42619 0.85333 -8.31720 - H -8.69980 -1.52589 -9.73747 - H -4.70601 -3.08503 -9.85530 - O -7.22907 -3.59470 -10.40079 - H -8.18188 -3.53702 -10.50303 - C -8.11786 0.90085 -8.65393 - H -9.07252 0.48904 -8.40101 - H -7.73785 1.45723 -7.82270 - H -8.22144 1.54859 -9.49928 - C -9.25426 -2.24631 -5.75132 - C -9.28627 -0.84751 -5.79926 - C -10.29961 -0.15146 -5.14553 - C -11.28652 -0.85045 -4.44023 - Si -11.25467 -2.24161 -4.39255 - XX -10.23582 -2.94155 -5.04986 - H -8.46829 -2.78614 -6.25838 - H -8.52497 -0.30828 -6.34338 - H -12.07254 -0.31058 -3.93313 - H -10.21114 -4.02059 -5.01283 - O -12.21339 -2.92061 -3.70740 - H -12.83124 -2.29707 -3.31874 - C -10.33410 1.35726 -5.19725 - H -10.78176 1.73472 -4.30162 - H -9.33639 1.73406 -5.28354 - H -10.90868 1.67208 -6.04326 - C -11.02130 -3.71041 -0.03704 - C -10.08946 -3.11560 0.82195 - C -10.45258 -2.00811 1.58369 - C -11.74959 -1.48934 1.49059 - Si -12.67633 -2.08088 0.63626 - XX -12.31124 -3.19443 -0.12968 - H -10.73962 -4.56941 -0.62790 - H -9.08889 -3.51581 0.89377 - H -12.03131 -0.63029 2.08146 - H -13.03012 -3.65329 -0.79232 - O -13.93626 -1.57692 0.54585 - H -14.02114 -0.82072 1.13107 - C -9.44754 -1.36658 2.51022 - H -9.95789 -0.93225 3.34431 - H -8.76017 -2.10849 2.85952 - H -8.91237 -0.60449 1.98327 - C -4.78258 8.52287 -9.19885 - C -5.24833 7.38497 -8.52930 - C -4.38540 6.32055 -8.28226 - C -3.05196 6.38820 -8.70343 - Si -2.58878 7.51988 -9.36930 - XX -3.45640 8.59016 -9.61773 - H -5.45191 9.34846 -9.39046 - H -6.27696 7.33276 -8.20438 - H -2.38258 5.56259 -8.51182 - H -3.09712 9.46797 -10.13422 - O -1.29342 7.58560 -9.77843 - H -0.83866 6.77683 -9.53205 - C -4.88773 5.09325 -7.56010 - H -4.08436 4.64913 -7.01027 - H -5.67045 5.37159 -6.88577 - H -5.26433 4.38934 -8.27258 - C 8.80220 -7.87624 -1.99216 - C 7.87947 -7.51960 -2.98283 - C 6.79593 -8.35008 -3.25644 - C 6.62914 -9.54180 -2.54088 - Si 7.54682 -9.89645 -1.55563 - XX 8.63635 -9.06145 -1.28047 - H 9.64264 -7.23207 -1.77996 - H 8.00811 -6.60031 -3.53483 - H 5.78866 -10.18600 -2.75306 - H 9.34812 -9.33659 -0.51623 - O 7.38481 -11.05412 -0.86050 - H 6.59561 -11.50504 -1.16944 - C 5.80069 -7.96543 -4.32495 - H 4.83806 -8.35948 -4.07414 - H 5.74329 -6.89904 -4.39158 - H 6.11562 -8.36520 -5.26621 - C 3.32178 7.13677 -10.68190 - C 4.32763 6.16514 -10.74659 - C 4.00817 4.82020 -10.58002 - C 2.68109 4.43953 -10.34786 - Si 1.68075 5.40584 -10.28354 - XX 2.00188 6.75816 -10.45103 - H 3.56958 8.18000 -10.81112 - H 5.35138 6.45880 -10.92567 - H 2.43327 3.39630 -10.21864 - H 1.22595 7.50768 -10.40113 - O 0.39158 5.03604 -10.05802 - H 0.34383 4.08161 -9.96656 - C 5.09306 3.77221 -10.64977 - H 4.68109 2.85645 -11.01919 - H 5.86883 4.10519 -11.30720 - H 5.49800 3.61249 -9.67234 - C 7.83850 6.88857 6.39377 - C 8.06809 8.19547 5.94738 - C 7.05395 9.14625 6.02587 - C 5.80459 8.79532 6.55118 - Si 5.57625 7.49553 6.99510 - XX 6.59592 6.53951 6.91621 - H 8.62515 6.15111 6.33288 - H 9.03190 8.46622 5.54214 - H 5.01792 9.53278 6.61206 - H 6.41883 5.53136 7.26055 - O 4.36262 7.15460 7.50540 - H 3.78216 7.91907 7.48828 - C 7.30159 10.55586 5.54442 - H 6.69999 11.23662 6.10968 - H 8.33506 10.80072 5.67424 - H 7.04515 10.62906 4.50819 - C 4.48818 -0.19865 -10.19623 - C 4.01053 -1.50182 -10.37974 - C 4.87373 -2.50541 -10.81142 - C 6.21938 -2.21138 -11.06192 - Si 6.69441 -0.91537 -10.87941 - XX 5.82654 0.09378 -10.44538 - H 3.81862 0.57974 -9.86142 - H 2.97246 -1.72866 -10.18653 - H 6.88895 -2.98980 -11.39674 - H 6.19502 1.09905 -10.30381 - O 8.00163 -0.62970 -11.12276 - H 8.45482 -1.42558 -11.41051 - C 4.35852 -3.91090 -11.00936 - H 5.14742 -4.60950 -10.82340 - H 3.55228 -4.09422 -10.33013 - H 4.01075 -4.02501 -12.01481 - C -9.43341 9.37594 -0.67254 - C -9.41982 8.24890 0.15789 - C -8.52264 8.17769 1.22025 - C -7.63412 9.23315 1.45802 - Si -7.64764 10.35401 0.63213 - XX -8.54970 10.42568 -0.43609 - H -10.12929 9.43114 -1.49662 - H -10.10521 7.43468 -0.02552 - H -6.93821 9.17796 2.28208 - H -8.56020 11.29509 -1.07671 - O -6.78450 11.37930 0.86311 - H -6.23968 11.17312 1.62611 - C -8.50798 6.96208 2.11594 - H -8.19945 7.24778 3.09986 - H -9.48974 6.53880 2.15882 - H -7.82434 6.23838 1.72384 - C 7.43507 5.52979 -7.09201 - C 7.50098 5.55622 -5.69385 - C 8.29688 6.50141 -5.05215 - C 9.03120 7.42539 -5.80511 - Si 8.96561 7.39915 -7.19567 - XX 8.16537 6.44878 -7.84095 - H 6.81766 4.79661 -7.58979 - H 6.93447 4.84335 -5.11294 - H 9.64853 8.15858 -5.30739 - H 8.11452 6.42843 -8.91955 - O 9.67894 8.29671 -7.92712 - H 10.17010 8.87252 -7.33649 - C 8.36802 6.52987 -3.54411 - H 8.54791 7.53177 -3.21440 - H 7.44208 6.18113 -3.13672 - H 9.16443 5.89690 -3.21264 - C 3.83036 0.95432 10.08979 - C 3.81241 2.23408 10.65712 - C 3.81161 2.38196 12.04161 - C 3.82875 1.25082 12.86638 - Si 3.84660 -0.02197 12.30217 - XX 3.84743 -0.17070 10.91009 - H 3.83098 0.83965 9.01594 - H 3.79920 3.10667 10.02093 - H 3.82811 1.36549 13.94026 - H 3.86125 -1.15796 10.47247 - O 3.86325 -1.12079 13.10336 - H 3.86015 -0.84610 14.02315 - C 3.79225 3.76233 12.65349 - H 4.29791 3.74166 13.59627 - H 4.28614 4.44963 11.99885 - H 2.77898 4.07376 12.79899 - C 10.40901 -0.06338 5.92952 - C 10.29511 -1.07941 6.88588 - C 10.94993 -2.29304 6.69371 - C 11.72228 -2.49730 5.54404 - Si 11.83559 -1.48681 4.59289 - XX 11.17717 -0.26649 4.78605 - H 9.90106 0.87802 6.07865 - H 9.69931 -0.92183 7.77276 - H 12.23022 -3.43868 5.39493 - H 11.26508 0.51729 4.04828 - O 12.58589 -1.68524 3.47606 - H 12.96558 -2.56664 3.49819 - C 10.82708 -3.38888 7.72523 - H 11.71870 -3.98041 7.72515 - H 10.68770 -2.95395 8.69289 - H 9.98769 -4.00893 7.48869 - C -1.96667 -2.36757 -14.45966 - C -0.84505 -2.66136 -13.67500 - C -0.75339 -2.16425 -12.37765 - C -1.78291 -1.37060 -11.85780 - Si -2.89840 -1.07841 -12.63817 - XX -2.99062 -1.57822 -13.94269 - H -2.03773 -2.75317 -15.46590 - H -0.05087 -3.27359 -14.07598 - H -1.71186 -0.98495 -10.85148 - H -3.85583 -1.35158 -14.54797 - O -3.89850 -0.30740 -12.13320 - H -3.68071 -0.04912 -11.23461 - C 0.45635 -2.48113 -11.53131 - H 0.17392 -2.50322 -10.49950 - H 0.84939 -3.43532 -11.81405 - H 1.20298 -1.72939 -11.68075 - C -8.90115 -1.78100 7.11602 - C -9.54434 -2.60226 8.04976 - C -10.93469 -2.61644 8.12346 - C -11.68948 -1.80942 7.26376 - Si -11.04976 -0.99267 6.33513 - XX -9.65181 -0.97837 6.26099 - H -7.82269 -1.77004 7.05893 - H -8.96212 -3.22481 8.71296 - H -12.76791 -1.82040 7.32089 - H -9.15562 -0.34481 5.54065 - O -11.78297 -0.20871 5.50002 - H -12.71734 -0.33615 5.67973 - C -11.62842 -3.50221 9.13054 - H -12.58208 -3.79957 8.74694 - H -11.03081 -4.37082 9.31303 - H -11.76405 -2.96395 10.04536 - C -0.08141 2.69424 12.28461 - C -0.36874 3.86985 12.98842 - C -1.69076 4.21710 13.25362 - C -2.73276 3.39057 12.81645 - Si -2.44700 2.22139 12.11649 - XX -1.11775 1.87223 11.84979 - H 0.94403 2.42494 12.07893 - H 0.43507 4.50747 13.32568 - H -3.75820 3.65987 13.02214 - H -0.89612 0.96529 11.30686 - O -3.45924 1.41849 11.69182 - H -4.30071 1.79873 11.95412 - C -2.00064 5.48505 14.01273 - H -2.90806 5.35728 14.56522 - H -1.19936 5.70131 14.68803 - H -2.11412 6.29511 13.32286 - C 1.17720 12.68434 3.66197 - C 2.00904 13.09135 4.71189 - C 3.38790 12.92581 4.61199 - C 3.94250 12.35233 3.46152 - Si 3.11521 11.94754 2.41733 - XX 1.72876 12.11396 2.51777 - H 0.10765 12.81275 3.73949 - H 1.58123 13.53373 5.59940 - H 5.01202 12.22392 3.38400 - H 1.08711 11.79996 1.70780 - O 3.65394 11.39046 1.29975 - H 4.60869 11.34918 1.39124 - C 4.28509 13.36483 5.74442 - H 5.23611 13.65930 5.35237 - H 3.83746 14.19250 6.25376 - H 4.41745 12.55369 6.42961 - C 4.46643 -6.24378 10.53130 - C 4.89148 -5.90558 9.24097 - C 5.54241 -6.85055 8.45233 - C 5.77189 -8.13892 8.94973 - Si 5.34918 -8.47523 10.23298 - XX 4.69466 -7.52512 11.02599 - H 3.96152 -5.51077 11.14300 - H 4.71446 -4.91171 8.85726 - H 6.27681 -8.87193 8.33805 - H 4.36677 -7.78606 12.02143 - O 5.57209 -9.72681 10.71621 - H 6.02749 -10.24966 10.05226 - C 6.00085 -6.48578 7.06063 - H 5.98361 -7.35699 6.43964 - H 5.34662 -5.74394 6.65261 - H 6.99719 -6.09799 7.10350 - C 8.49736 -3.36581 10.39075 - C 8.91481 -2.05559 10.65355 - C 8.07324 -1.18015 11.33473 - C 6.80955 -1.61014 11.75689 - Si 6.39439 -2.91319 11.49552 - XX 7.24054 -3.79349 10.81058 - H 9.15013 -4.04477 9.86238 - H 9.88960 -1.72386 10.32790 - H 6.15678 -0.93112 12.28527 - H 6.91850 -4.80420 10.60784 - O 5.16680 -3.33092 11.90557 - H 4.71797 -2.61160 12.35582 - C 8.52350 0.23302 11.61821 - H 8.06761 0.57794 12.52271 - H 9.58797 0.25355 11.72494 - H 8.23397 0.86891 10.80782 - C 7.73541 9.09193 0.06556 - C 9.10177 9.39658 0.08298 - C 9.52265 10.69172 0.37307 - C 8.57948 11.68934 0.64731 - Si 7.22062 11.38634 0.63000 - XX 6.79738 10.08412 0.33833 - H 7.40897 8.08736 -0.15943 - H 9.82937 8.62703 -0.12858 - H 8.90594 12.69393 0.87234 - H 5.74336 9.84912 0.32491 - O 6.30439 12.35545 0.89640 - H 6.75682 13.18318 1.07444 - C 10.99637 11.02028 0.39185 - H 11.17675 11.81032 1.09064 - H 11.55145 10.15307 0.68284 - H 11.30509 11.33040 -0.58457 - C 8.12127 -11.84174 5.45074 - C 8.45127 -10.49191 5.62124 - C 8.38089 -9.61619 4.54105 - C 7.98013 -10.08550 3.28442 - Si 7.65196 -11.42795 3.11485 - XX 7.72270 -12.30854 4.20093 - H 8.17588 -12.52100 6.28861 - H 8.76039 -10.12985 6.59060 - H 7.92553 -9.40626 2.44652 - H 7.46815 -13.34984 4.06941 - O 7.26266 -11.88386 1.89415 - H 7.26782 -11.15862 1.26517 - C 8.73679 -8.16033 4.72493 - H 8.17071 -7.56532 4.03902 - H 8.51047 -7.86166 5.72713 - H 9.78144 -8.02224 4.53892 - C -2.08815 12.95080 1.75449 - C -1.89967 14.00598 2.65510 - C -2.83538 14.23972 3.65932 - C -3.96473 13.41956 3.76844 - Si -4.15215 12.37015 2.87276 - XX -3.21135 12.13508 1.86302 - H -1.36233 12.76950 0.97553 - H -1.02851 14.63869 2.57092 - H -4.69054 13.60086 4.54735 - H -3.35675 11.32108 1.16825 - O -5.24922 11.57344 2.97877 - H -5.78818 11.86756 3.71676 - C -2.63212 15.37778 4.63067 - H -3.07626 15.12748 5.57139 - H -1.58448 15.54914 4.76515 - H -3.09151 16.26337 4.24374 - C 12.70815 -0.91275 -7.88464 - C 12.55965 -2.23605 -8.31689 - C 11.36820 -2.64520 -8.90990 - C 10.31868 -1.73329 -9.07393 - Si 10.46639 -0.41721 -8.64407 - XX 11.66435 -0.00575 -8.04780 - H 13.63231 -0.59537 -7.42473 - H 13.36927 -2.93954 -8.19033 - H 9.39449 -2.05064 -9.53393 - H 11.77889 1.01505 -7.71435 - O 9.44687 0.46865 -8.80343 - H 8.70446 0.02955 -9.22481 - C 11.20802 -4.07245 -9.37608 - H 10.54209 -4.10171 -10.21308 - H 12.16160 -4.46240 -9.66522 - H 10.80693 -4.66474 -8.58031 - C -9.36800 6.72010 7.81564 - C -10.13213 7.37632 6.84329 - C -9.74847 8.63537 6.38911 - C -8.59858 9.24508 6.90479 - Si -7.83864 8.59244 7.87183 - XX -8.22433 7.32649 8.32855 - H -9.66560 5.74352 8.16791 - H -11.01920 6.90599 6.44546 - H -8.30097 10.22168 6.55252 - H -7.63485 6.82026 9.07862 - O -6.72157 9.18473 8.37277 - H -6.60002 10.04155 7.95723 - C -10.57263 9.34316 5.34035 - H -9.93729 9.97095 4.75124 - H -11.04383 8.61941 4.70871 - H -11.32076 9.94068 5.81805 - C 5.28541 13.45471 -5.03181 - C 5.95047 12.23071 -5.17139 - C 6.37737 11.53756 -4.04180 - C 6.14153 12.06465 -2.76643 - Si 5.48011 13.28196 -2.62764 - XX 5.05085 13.97895 -3.76339 - H 4.95428 13.99236 -5.90802 - H 6.13243 11.82410 -6.15524 - H 6.47262 11.52702 -1.89026 - H 4.53778 14.92321 -3.65572 - O 5.25098 13.79399 -1.38874 - H 5.60556 13.19742 -0.72541 - C 7.09469 10.21735 -4.19235 - H 6.89179 9.60206 -3.34076 - H 6.75243 9.72446 -5.07820 - H 8.14818 10.39013 -4.26466 - C 6.84560 7.04304 13.18245 - C 7.38902 5.78304 12.90474 - C 7.18242 5.19477 11.65981 - C 6.43128 5.86329 10.68575 - Si 5.89085 7.11639 10.96193 - XX 6.09855 7.70796 12.21368 - H 7.00588 7.49933 14.14812 - H 7.96847 5.26736 13.65618 - H 6.27102 5.40697 9.72005 - H 5.67935 8.67994 12.42791 - O 5.16116 7.76581 10.01568 - H 5.11481 7.22752 9.22220 - C 7.76850 3.83578 11.36029 - H 7.98135 3.76179 10.31428 - H 8.67231 3.70625 11.91823 - H 7.06719 3.07622 11.63616 - C -6.92405 5.01626 -13.76091 - C -7.30078 5.26367 -12.43545 - C -7.13499 4.27560 -11.46852 - C -6.59156 3.03469 -11.82177 - Si -6.21687 2.78865 -13.13998 - XX -6.38354 3.78208 -14.11226 - H -7.05266 5.78267 -14.51089 - H -7.72004 6.22096 -12.16292 - H -6.46295 2.26826 -11.07178 - H -6.09287 3.59122 -15.13477 - O -5.68893 1.58322 -13.48316 - H -5.64313 1.02111 -12.70627 - C -7.54134 4.54246 -10.03893 - H -6.91871 3.97493 -9.37930 - H -7.43039 5.58502 -9.82527 - H -8.56290 4.25647 -9.89922 - C -8.31666 -7.83153 -7.79685 - C -8.53959 -7.30650 -6.51831 - C -9.51565 -7.86461 -5.69703 - C -10.27414 -8.95076 -6.14975 - Si -10.05240 -9.47286 -7.42131 - XX -9.07102 -8.91180 -8.24715 - H -7.55955 -7.39865 -8.43391 - H -7.95454 -6.46865 -6.16906 - H -11.03121 -9.38365 -5.51271 - H -8.89903 -9.31679 -9.23347 - O -10.78919 -10.52796 -7.86112 - H -11.41206 -10.78970 -7.17911 - C -9.75611 -7.29835 -4.31802 - H -10.09773 -8.07625 -3.66757 - H -8.84403 -6.88925 -3.93642 - H -10.49700 -6.52825 -4.37285 - C 11.54410 -8.33934 -3.56686 - C 11.32571 -8.15887 -4.93790 - C 11.80214 -7.01574 -5.57424 - C 12.49959 -6.04681 -4.84301 - Si 12.71677 -6.22630 -3.47949 - XX 12.23775 -7.37566 -2.83959 - H 11.17454 -9.22598 -3.07331 - H 10.78767 -8.90635 -5.50199 - H 12.86914 -5.16011 -5.33658 - H 12.40623 -7.51488 -1.78191 - O 13.39430 -5.28503 -2.76911 - H 13.65098 -4.56724 -3.35261 - C 11.56660 -6.82109 -7.05298 - H 12.36883 -6.24860 -7.46962 - H 11.52106 -7.77502 -7.53551 - H 10.64300 -6.30174 -7.20176 - C 7.59618 -6.51985 -9.61952 - C 6.38267 -7.20988 -9.72569 - C 5.68540 -7.21081 -10.93088 - C 6.19783 -6.52166 -12.03654 - Si 7.40472 -5.83539 -11.93097 - XX 8.10586 -5.83445 -10.71919 - H 8.13700 -6.51918 -8.68471 - H 5.98735 -7.74152 -8.87272 - H 5.65701 -6.52234 -12.97138 - H 9.04203 -5.30209 -10.63726 - O 7.90251 -5.16593 -13.00499 - H 7.30498 -5.26636 -13.74969 - C 4.37650 -7.95505 -11.04536 - H 4.24789 -8.29776 -12.05083 - H 4.38376 -8.79368 -10.38091 - H 3.57048 -7.30110 -10.78556 - C 0.24350 -10.29665 -8.14411 - C -0.78681 -11.12189 -8.61041 - C -0.62175 -12.50437 -8.61875 - C 0.57459 -13.06924 -8.16083 - Si 1.59926 -12.24853 -7.69708 - XX 1.43335 -10.85841 -7.68866 - H 0.11546 -9.22430 -8.13766 - H -1.70968 -10.68614 -8.96367 - H 0.70266 -14.14161 -8.16728 - H 2.22817 -10.22186 -7.32899 - O 2.76140 -12.79725 -7.25224 - H 2.71221 -13.75322 -7.32479 - C -1.73300 -13.39442 -9.12168 - H -1.69520 -14.33460 -8.61216 - H -2.67691 -12.92588 -8.93611 - H -1.61437 -13.55355 -10.17311 - C -8.10328 -10.93311 -3.27938 - C -7.34914 -11.73316 -4.14609 - C -6.79767 -12.92706 -3.68877 - C -6.99733 -13.32750 -2.36219 - Si -7.74735 -12.53182 -1.50022 - XX -8.30188 -11.33133 -1.95997 - H -8.53101 -10.00708 -3.63410 - H -7.19510 -11.42429 -5.16943 - H -6.56959 -14.25358 -2.00745 - H -8.88365 -10.71417 -1.29138 - O -7.94132 -12.92081 -0.21152 - H -7.49850 -13.75901 -0.06025 - C -5.98427 -13.78996 -4.62361 - H -6.08282 -14.81639 -4.33797 - H -6.33849 -13.66286 -5.62522 - H -4.95511 -13.50208 -4.57000 - C -11.72031 -11.06783 1.11668 - C -11.26745 -10.23214 0.08879 - C -11.20268 -8.85566 0.28816 - C -11.59046 -8.30729 1.51655 - Si -12.04085 -9.13842 2.53880 - XX -12.10599 -10.52250 2.33841 - H -11.77052 -12.13551 0.96202 - H -10.96833 -10.65514 -0.85881 - H -11.54024 -7.23960 1.67122 - H -12.45532 -11.16714 3.13134 - O -12.41756 -8.60576 3.73208 - H -12.31282 -7.65188 3.70399 - C -10.71424 -7.95430 -0.82047 - H -10.24261 -7.09204 -0.39743 - H -10.01009 -8.48447 -1.42705 - H -11.54399 -7.64768 -1.42252 - C -2.02502 -6.17936 -11.53802 - C -0.68407 -5.92638 -11.85080 - C -0.04841 -6.66892 -12.84236 - C -0.75021 -7.66852 -13.52659 - Si -2.08384 -7.92013 -13.21552 - XX -2.72306 -7.17356 -12.21852 - H -2.51808 -5.60341 -10.76891 - H -0.14269 -5.15526 -11.32294 - H -0.25716 -8.24448 -14.29570 - H -3.75751 -7.36875 -11.97727 - O -2.76562 -8.89118 -13.88020 - H -2.18692 -9.30388 -14.52549 - C 1.39788 -6.39603 -13.17970 - H 1.57258 -6.62284 -14.21067 - H 1.61776 -5.36459 -12.99918 - H 2.02825 -7.00732 -12.56828 - C 4.08414 10.93992 -10.95087 - C 5.41592 10.52926 -11.08414 - C 6.17958 10.26441 -9.95044 - C 5.61567 10.40875 -8.67722 - Si 4.29121 10.81713 -8.54467 - XX 3.52327 11.08344 -9.68456 - H 3.49185 11.14533 -11.83023 - H 5.85094 10.41793 -12.06634 - H 6.20800 10.20331 -7.79783 - H 2.49593 11.40024 -9.58171 - O 3.74336 10.95733 -7.30781 - H 4.39819 10.73766 -6.64111 - C 7.61597 9.82152 -10.09422 - H 7.87908 9.19144 -9.27042 - H 7.73214 9.27931 -11.00929 - H 8.25459 10.68001 -10.10480 - C 10.81227 2.09868 9.02588 - C 11.94706 1.55233 9.63721 - C 13.16776 1.55434 8.96746 - C 13.26033 2.10274 7.68265 - Si 12.13172 2.64612 7.07466 - XX 10.90432 2.64410 7.74805 - H 9.86539 2.09712 9.54541 - H 11.87566 1.12930 10.62831 - H 14.20716 2.10433 7.16311 - H 10.02887 3.06558 7.27643 - O 12.22164 3.17885 5.82656 - H 13.12452 3.10100 5.50977 - C 14.39174 0.96509 9.62683 - H 15.26536 1.47429 9.27694 - H 14.31422 1.07764 10.68801 - H 14.46287 -0.07422 9.38262 - C -2.82263 11.16931 6.26786 - C -2.03738 12.27652 6.61062 - C -2.55919 13.27271 7.43161 - C -3.86908 13.16713 7.91435 - Si -4.64999 12.06595 7.57345 - XX -4.12542 11.06427 6.74795 - H -2.41791 10.39664 5.63107 - H -1.02690 12.35797 6.23823 - H -4.27382 13.93982 8.55117 - H -4.73118 10.21013 6.48355 - O -5.92242 11.96341 8.04237 - H -6.12458 12.72641 8.58877 - C -1.71225 14.46691 7.80132 - H -2.00361 14.82576 8.76631 - H -0.68164 14.18010 7.82364 - H -1.85139 15.24111 7.07594 - C -10.24054 -0.79915 12.30045 - C -9.17633 -0.44597 11.46215 - C -8.09784 -1.31220 11.30366 - C -8.07763 -2.53637 11.98264 - Si -9.13601 -2.88760 12.81636 - XX -10.22047 -2.01666 12.97576 - H -11.07706 -0.12724 12.42337 - H -9.19192 0.49841 10.93836 - H -7.24108 -3.20831 11.85972 - H -11.04138 -2.28910 13.62241 - O -9.11641 -4.07676 13.47593 - H -8.30973 -4.54985 13.25871 - C -6.95002 -0.93129 10.39953 - H -6.51461 -1.81593 9.98392 - H -7.31059 -0.30618 9.60943 - H -6.21150 -0.40181 10.96440 - C -6.02990 -9.05529 8.00463 - C -5.73434 -8.24564 9.10784 - C -5.71855 -8.79233 10.38827 - C -5.99823 -10.15164 10.57253 - Si -6.29218 -10.95684 9.47532 - XX -6.30806 -10.40723 8.18784 - H -6.04212 -8.63123 7.01142 - H -5.51858 -7.19701 8.96571 - H -5.98598 -10.57568 11.56571 - H -6.53609 -11.03182 7.33673 - O -6.56387 -12.27735 9.65429 - H -6.51155 -12.49097 10.58875 - C -5.39976 -7.91905 11.57819 - H -4.92954 -8.50847 12.33736 - H -4.73943 -7.13282 11.27692 - H -6.30442 -7.49708 11.96343 - C -13.75175 -4.97800 2.94900 - C -12.47018 -4.69052 3.43366 - C -12.08806 -5.13369 4.69710 - C -12.98540 -5.86679 5.48278 - Si -14.25996 -6.15267 5.00073 - XX -14.64428 -5.70710 3.73041 - H -14.04815 -4.63423 1.96898 - H -11.77792 -4.12500 2.82759 - H -12.68902 -6.21054 6.46276 - H -15.63291 -5.92889 3.35652 - O -15.13170 -6.86483 5.76395 - H -14.71500 -7.09139 6.59859 - C -10.70577 -4.82361 5.21986 - H -10.39150 -5.60353 5.88158 - H -10.02167 -4.75418 4.40004 - H -10.72470 -3.89347 5.74839 - C -9.31870 -7.58102 7.74020 - C -8.79122 -8.18098 6.59050 - C -9.51322 -9.16976 5.92742 - C -10.76670 -9.56402 6.41046 - Si -11.29129 -8.96737 7.55388 - XX -10.56537 -7.97316 8.22066 - H -8.75868 -6.81409 8.25449 - H -7.82423 -7.87683 6.21789 - H -11.32676 -10.33096 5.89618 - H -10.97227 -7.51036 9.10752 - O -12.50895 -9.35036 8.02312 - H -12.86950 -10.03548 7.45553 - C -8.94428 -9.81684 4.68738 - H -9.74392 -10.11737 4.04306 - H -8.31754 -9.11689 4.17539 - H -8.36829 -10.67477 4.96501 - C -3.66028 8.49334 13.35134 - C -3.31371 9.79278 12.96237 - C -3.77306 10.30273 11.75093 - C -4.58156 9.51606 10.92183 - Si -4.92623 8.22372 11.30867 - XX -4.46439 7.71087 12.52672 - H -3.30395 8.09778 14.29102 - H -2.69002 10.39967 13.60198 - H -4.93787 9.91162 9.98218 - H -4.73175 6.70844 12.82680 - O -5.71163 7.45950 10.50324 - H -5.93942 7.95615 9.71394 - C -3.39928 11.70428 11.33142 - H -4.17975 12.11548 10.72591 - H -3.26434 12.31287 12.20108 - H -2.48875 11.67767 10.76997 - C -12.60965 5.01615 -5.89208 - C -13.98316 4.82016 -6.07926 - C -14.44386 4.16125 -7.21604 - C -13.53352 3.69471 -8.17187 - Si -12.16754 3.88964 -7.98569 - XX -11.70424 4.55215 -6.84269 - H -12.25234 5.52726 -5.01034 - H -14.68542 5.18004 -5.34192 - H -13.89083 3.18362 -9.05365 - H -10.64465 4.70333 -6.69827 - O -11.28322 3.43643 -8.91421 - H -11.76072 3.00933 -9.62916 - C -15.92525 3.94986 -7.41793 - H -16.08439 3.05237 -7.97838 - H -16.40662 3.86595 -6.46601 - H -16.33466 4.78150 -7.95249 - C 2.64487 12.93142 9.73801 - C 3.59267 13.13093 10.74892 - C 4.49207 12.11770 11.06989 - C 4.44864 10.89929 10.38169 - Si 3.50606 10.70083 9.37631 - XX 2.60168 11.71962 9.05357 - H 1.94728 13.71737 9.48910 - H 3.62617 14.07088 11.27982 - H 5.14628 10.11334 10.63064 - H 1.87054 11.56568 8.27373 - O 3.46387 9.51728 8.70780 - H 4.14524 8.93297 9.04829 - C 5.51431 12.33293 12.16019 - H 6.39118 11.75848 11.94550 - H 5.77080 13.37060 12.20886 - H 5.10533 12.02219 13.09886 - C 13.48119 9.51135 2.40452 - C 13.96298 8.19930 2.32474 - C 13.66371 7.28529 3.33153 - C 12.88096 7.67834 4.42368 - Si 12.40179 8.98321 4.50304 - XX 12.70269 9.90229 3.49075 - H 13.71335 10.22030 1.62355 - H 14.56680 7.89610 1.48225 - H 12.64878 6.96938 5.20468 - H 12.33104 10.91446 3.55235 - O 11.64142 9.36505 5.56400 - H 11.53002 8.62207 6.16164 - C 14.18337 5.87012 3.24545 - H 13.49913 5.20856 3.73443 - H 14.28003 5.58763 2.21801 - H 15.13911 5.81152 3.72296 - C 0.66756 12.12503 -13.23477 - C 0.84434 11.02661 -14.08457 - C 0.54832 9.74292 -13.63383 - C 0.07388 9.55066 -12.33081 - Si -0.10194 10.64308 -11.48568 - XX 0.19570 11.93384 -11.93881 - H 0.89718 13.12074 -13.58442 - H 1.21033 11.17494 -15.08979 - H -0.15575 8.55493 -11.98117 - H 0.05932 12.78117 -11.28327 - O -0.56282 10.45630 -10.21984 - H -0.71637 9.52058 -10.07011 - C 0.73899 8.55820 -14.55041 - H 0.03199 7.79540 -14.29910 - H 0.58834 8.86400 -15.56464 - H 1.73178 8.17565 -14.43696 - C 12.95704 8.39430 9.57241 - C 11.56583 8.37341 9.72785 - C 10.81879 7.33752 9.17333 - C 11.45888 6.31679 8.46026 - Si 12.84247 6.33756 8.30568 - XX 13.59366 7.37910 8.86322 - H 13.53647 9.19781 10.00254 - H 11.07205 9.16081 10.27792 - H 10.87946 5.51325 8.03010 - H 14.66686 7.39523 8.74334 - O 13.46424 5.34601 7.61302 - H 12.81087 4.71620 7.29996 - C 9.31834 7.31500 9.34096 - H 8.97542 6.30142 9.34872 - H 9.05545 7.78749 10.26433 - H 8.86077 7.84011 8.52871 - C 2.06755 -9.99379 11.06629 - C 2.58136 -10.20298 12.35169 - C 1.77003 -10.74217 13.34651 - C 0.44044 -11.07511 13.06140 - Si -0.07055 -10.86705 11.78302 - XX 0.74518 -10.32491 10.78271 - H 2.69686 -9.57554 10.29463 - H 3.60704 -9.94613 12.57165 - H -0.18889 -11.49332 13.83305 - H 0.34880 -10.16355 9.79110 - O -1.36213 -11.19049 11.50606 - H -1.77874 -11.54703 12.29404 - C 2.32421 -10.96781 14.73290 - H 1.82702 -11.80074 15.18457 - H 3.37298 -11.17014 14.66922 - H 2.16529 -10.09243 15.32732 - C -11.76591 -5.99564 -8.67623 - C -12.49518 -6.66650 -9.66522 - C -12.36885 -6.28957 -10.99960 - C -11.51252 -5.23971 -11.35236 - Si -10.78723 -4.57250 -10.36876 - XX -10.91419 -4.95146 -9.02703 - H -11.86391 -6.28801 -7.64122 - H -13.15580 -7.47642 -9.39311 - H -11.41452 -4.94731 -12.38739 - H -10.35162 -4.43394 -8.26412 - O -9.95536 -3.55263 -10.71140 - H -9.98446 -3.42161 -11.66199 - C -13.15544 -7.01314 -12.06629 - H -12.60805 -6.99732 -12.98554 - H -13.31665 -8.02698 -11.76456 - H -14.09896 -6.52785 -12.20463 - C -9.81392 13.09358 3.32244 - C -10.65744 13.35921 4.40777 - C -10.18492 13.21176 5.70917 - C -8.86628 12.79786 5.93238 - Si -8.02740 12.53370 4.85298 - XX -8.50243 12.68193 3.54442 - H -10.18044 13.20795 2.31303 - H -11.67468 13.67848 4.23557 - H -8.49975 12.68349 6.94182 - H -7.85172 12.47699 2.70717 - O -6.74641 12.13164 5.06981 - H -6.58254 12.08086 6.01437 - C -11.09469 13.49825 6.87975 - H -10.51221 13.84464 7.70781 - H -11.80479 14.24968 6.60403 - H -11.61178 12.60349 7.15692 - C -11.53348 9.09447 -5.42057 - C -12.47876 9.36157 -6.41811 - C -12.28066 10.42139 -7.29913 - C -11.13614 11.21991 -7.18742 - Si -10.19601 10.95424 -6.19531 - XX -10.39517 9.88862 -5.30945 - H -11.68717 8.27241 -4.73726 - H -13.36163 8.74561 -6.50426 - H -10.98244 12.04198 -7.87078 - H -9.66594 9.68254 -4.53991 - O -9.08423 11.72993 -6.08679 - H -9.10114 12.40987 -6.76428 - C -13.30023 10.70949 -8.37505 - H -12.81130 11.14130 -9.22328 - H -13.77956 9.79801 -8.66537 - H -14.03211 11.39335 -7.99884 - C 10.63067 11.72643 -3.45901 - C 10.12343 13.02209 -3.30434 - C 9.58028 13.69221 -4.39725 - C 9.54134 13.07029 -5.65091 - Si 10.04578 11.78170 -5.80476 - XX 10.59194 11.10784 -4.70586 - H 11.05196 11.20665 -2.61120 - H 10.15345 13.50187 -2.33717 - H 9.12003 13.59007 -6.49869 - H 10.98322 10.10835 -4.82521 - O 10.00798 11.17755 -7.02260 - H 9.60590 11.77055 -7.66156 - C 9.03321 15.08966 -4.23040 - H 8.23908 15.24770 -4.92992 - H 8.66063 15.21032 -3.23466 - H 9.81218 15.80124 -4.40844 - C 9.02530 -7.18585 10.39832 - C 9.25314 -8.08398 11.44785 - C 10.42344 -8.83777 11.47750 - C 11.37235 -8.69755 10.45773 - Si 11.14576 -7.80435 9.41395 - XX 9.96905 -7.04641 9.38407 - H 8.11754 -6.60123 10.37537 - H 8.52115 -8.19215 12.23452 - H 12.28010 -9.28223 10.48067 - H 9.79331 -6.35359 8.57448 - O 12.06755 -7.66814 8.42333 - H 12.80869 -8.25422 8.59314 - C 10.66914 -9.80641 12.60945 - H 11.72148 -9.89282 12.78290 - H 10.18977 -9.44772 13.49631 - H 10.27035 -10.76520 12.35136 - C 10.17548 2.41991 -12.09525 - C 10.16730 3.46988 -11.16923 - C 10.52498 4.75443 -11.57001 - C 10.89282 4.99605 -12.89904 - Si 10.90095 3.95182 -13.82000 - XX 10.54132 2.66018 -13.41704 - H 9.89808 1.42352 -11.78435 - H 9.88354 3.28352 -10.14400 - H 11.17025 5.99242 -13.20995 - H 10.54764 1.85024 -14.13140 - O 11.25830 4.18649 -15.11106 - H 11.47352 5.11575 -15.21958 - C 10.51614 5.88688 -10.57123 - H 10.29502 6.80477 -11.07477 - H 9.77084 5.69997 -9.82666 - H 11.47637 5.95843 -10.10464 - C 11.14225 -13.77242 4.90889 - C 10.79794 -13.51775 3.57602 - C 11.09747 -12.28467 3.00296 - C 11.74300 -11.29945 3.75968 - Si 12.08543 -11.55273 5.08527 - XX 11.78428 -12.79256 5.66152 - H 10.90993 -14.72884 5.35332 - H 10.29999 -14.27778 2.99223 - H 11.97533 -10.34296 3.31520 - H 12.04991 -12.98903 6.68973 - O 12.71253 -10.59566 5.82038 - H 12.84393 -9.81265 5.28070 - C 10.72610 -12.00999 1.56539 - H 11.42697 -11.32169 1.14118 - H 10.74478 -12.92504 1.01106 - H 9.74337 -11.58860 1.52502 - C -4.57596 -14.25561 -10.93475 - C -5.31659 -13.48223 -10.03290 - C -5.37195 -12.09918 -10.18363 - C -4.68696 -11.48190 -11.23707 - Si -3.95038 -12.25103 -12.13399 - XX -3.89470 -13.64169 -11.98249 - H -4.53308 -15.32839 -10.81783 - H -5.84502 -13.95843 -9.22024 - H -4.72989 -10.40911 -11.35401 - H -3.32336 -14.23827 -12.67821 - O -3.28495 -11.65137 -13.15735 - H -3.42564 -10.70257 -13.11802 - C -6.17077 -11.26504 -9.21091 - H -6.54025 -10.39283 -9.70861 - H -6.99375 -11.83974 -8.84029 - H -5.54443 -10.97148 -8.39460 - C 11.81808 -9.62650 -10.30800 - C 10.58519 -9.21183 -9.79033 - C 10.19049 -9.62140 -8.51947 - C 11.02655 -10.44794 -7.75929 - Si 12.25270 -10.86036 -8.27417 - XX 12.64962 -10.44856 -9.55200 - H 12.12423 -9.30879 -11.29381 - H 9.94024 -8.57422 -10.37671 - H 10.72042 -10.76567 -6.77354 - H 13.60068 -10.76846 -9.95138 - O 13.06486 -11.66328 -7.53576 - H 12.64760 -11.85109 -6.69183 - C 8.86073 -9.17414 -7.96110 - H 8.92571 -9.10757 -6.89515 - H 8.60923 -8.21523 -8.36369 - H 8.10499 -9.88272 -8.22879 - C 5.87211 -12.13377 -9.22546 - C 6.05622 -11.24629 -10.29247 - C 7.27177 -11.21561 -10.97076 - C 8.30999 -12.07233 -10.58574 - Si 8.12690 -12.95497 -9.52459 - XX 6.90467 -12.98583 -8.84252 - H 4.92919 -12.15755 -8.69936 - H 5.25533 -10.58540 -10.58949 - H 9.25290 -12.04856 -11.11187 - H 6.76267 -13.67046 -8.01946 - O 9.13544 -13.78720 -9.15058 - H 9.89766 -13.64019 -9.71541 - C 7.47030 -10.25838 -12.12158 - H 8.16151 -10.68010 -12.82108 - H 6.53265 -10.08498 -12.60707 - H 7.85744 -9.33181 -11.75209 - C 12.08699 -1.18716 13.30148 - C 12.65748 -2.21695 12.54382 - C 12.04119 -3.46424 12.48864 - C 10.85100 -3.68860 13.19087 - Si 10.28366 -2.66443 13.94439 - XX 10.90329 -1.41026 13.99989 - H 12.56507 -0.21968 13.34427 - H 13.57562 -2.04390 12.00212 - H 10.37295 -4.65607 13.14810 - H 10.46323 -0.61591 14.58437 - O 9.12749 -2.88236 14.62653 - H 8.83708 -3.78613 14.48349 - C 12.65650 -4.57494 11.67146 - H 11.88436 -5.22108 11.30925 - H 13.18851 -4.15572 10.84318 - H 13.33259 -5.13515 12.28297 - C -9.71053 2.03939 -12.46878 - C -9.79539 2.80330 -13.63889 - C -11.03400 3.25330 -14.08830 - C -12.19463 2.94179 -13.37001 - Si -12.11024 2.18205 -12.20631 - XX -10.86485 1.72956 -11.75438 - H -8.74978 1.69036 -12.12019 - H -8.90005 3.04361 -14.19297 - H -13.15537 3.29082 -13.71858 - H -10.79942 1.14027 -10.85173 - O -13.23769 1.87943 -11.50854 - H -13.99947 2.26228 -11.94980 - C -11.12550 4.07726 -15.35039 - H -11.95926 4.74432 -15.28121 - H -10.22549 4.64278 -15.47315 - H -11.25663 3.42852 -16.19112 - C 9.92927 -11.87438 9.04936 - C 10.20325 -13.21659 8.76045 - C 9.15796 -14.10473 8.52144 - C 7.83287 -13.65556 8.57001 - Si 7.56036 -12.32069 8.85735 - XX 8.61139 -11.42765 9.09767 - H 10.74016 -11.18549 9.23477 - H 11.22552 -13.56310 8.72300 - H 7.02206 -14.34443 8.38464 - H 8.40002 -10.39222 9.32053 - O 6.27317 -11.88435 8.90453 - H 5.68027 -12.61602 8.71811 - C 9.45350 -15.55238 8.20984 - H 8.68636 -15.94435 7.57522 - H 10.39860 -15.62459 7.71342 - H 9.48491 -16.11389 9.12010 - C -11.53949 6.35731 -12.06403 - C -10.97196 6.44452 -10.78718 - C -10.80765 7.68754 -10.18175 - C -11.20999 8.85019 -10.84984 - Si -11.77441 8.76345 -12.11970 - XX -11.93962 7.51363 -12.72853 - H -11.66692 5.39312 -12.53363 - H -10.66161 5.54762 -10.27181 - H -11.08257 9.81436 -10.38023 - H -12.37746 7.44637 -13.71350 - O -12.16527 9.89285 -12.76868 - H -11.98372 10.65766 -12.21755 - C -10.19552 7.78161 -8.80458 - H -10.59485 8.63304 -8.29421 - H -10.42396 6.89467 -8.25138 - H -9.13410 7.88379 -8.89231 - C -13.62271 -11.76325 -3.05213 - C -13.41739 -12.66514 -2.00121 - C -12.30342 -13.50042 -2.00820 - C -11.38863 -13.43837 -3.06618 - Si -11.59282 -12.54140 -4.11133 - XX -12.71290 -11.70151 -4.10437 - H -14.48677 -11.11536 -3.04670 - H -14.12306 -12.71306 -1.18505 - H -10.52456 -14.08625 -3.07160 - H -12.87124 -11.00575 -4.91510 - O -10.70417 -12.48110 -5.13908 - H -10.00042 -13.11706 -4.99120 - C -12.08201 -14.47320 -0.87467 - H -11.03236 -14.63297 -0.74173 - H -12.49867 -14.07251 0.02570 - H -12.55803 -15.40344 -1.10485 - C -9.71497 11.73220 9.95800 - C -9.61509 10.38002 10.30676 - C -8.69061 9.97485 11.26583 - C -7.86091 10.91969 11.88139 - Si -7.96028 12.26448 11.53452 - XX -8.88982 12.67190 10.57018 - H -10.43210 12.04643 9.21410 - H -10.25514 9.65116 9.83194 - H -7.14382 10.60546 12.62528 - H -8.96690 13.71504 10.30114 - O -7.15430 13.18232 12.13248 - H -6.58042 12.74145 12.76325 - C -8.58285 8.51646 11.64203 - H -8.26879 8.43333 12.66153 - H -9.53650 8.04603 11.52310 - H -7.86688 8.03655 11.00800 - C -9.37379 -7.38658 13.30262 - C -10.31719 -7.96042 12.44198 - C -10.23278 -9.31192 12.11807 - C -9.20447 -10.09702 12.65298 - Si -8.26626 -9.52632 13.50889 - XX -8.35106 -8.16742 13.83465 - H -9.43928 -6.33828 13.55386 - H -11.11048 -7.35477 12.02930 - H -9.13898 -11.14534 12.40171 - H -7.62328 -7.72476 14.49856 - O -7.26732 -10.28897 14.02852 - H -7.35278 -11.18978 13.70797 - C -11.25032 -9.93083 11.18976 - H -11.38160 -10.96250 11.44137 - H -12.18371 -9.41754 11.29060 - H -10.90664 -9.85098 10.17965 - C -8.55426 11.26671 -10.59960 - C -9.37466 11.81445 -11.59304 - C -10.03322 13.01995 -11.36567 - C -9.87498 13.68433 -10.14354 - Si -9.05905 13.13956 -9.15555 - XX -8.39685 11.92745 -9.38411 - H -8.04345 10.33166 -10.77602 - H -9.49671 11.30193 -12.53581 - H -10.38577 14.61938 -9.96713 - H -7.76403 11.50491 -8.61774 - O -8.90534 13.78494 -7.96837 - H -9.42257 14.59368 -7.97450 - C -10.91807 13.61074 -12.43715 - H -10.91357 14.67754 -12.35522 - H -10.55046 13.32544 -13.40062 - H -11.91722 13.24785 -12.31478 - C 10.29636 12.99898 11.95421 - C 9.54885 11.90911 12.41619 - C 10.18733 10.71626 12.74500 - C 11.57683 10.60674 12.61365 - Si 12.32024 11.69066 12.15422 - XX 11.67832 12.89010 11.82356 - H 9.80105 13.92418 11.69917 - H 8.47696 11.99357 12.51752 - H 12.07208 9.68151 12.86871 - H 12.25498 13.73083 11.46718 - O 13.67005 11.58428 12.02660 - H 13.94823 10.70476 12.29244 - C 9.38109 9.54077 13.24327 - H 9.98017 8.95310 13.90710 - H 8.51630 9.89628 13.76350 - H 9.07550 8.93998 12.41230 diff --git a/phb.xyz.last-p02 b/phb.xyz.last-p02 deleted file mode 100644 index c0d8547..0000000 --- a/phb.xyz.last-p02 +++ /dev/null @@ -1,1633 +0,0 @@ - 1631 - Configuration number : 50000L = 26.8081 26.8081 26.8081 - C -4.39451 0.69877 0.42135 - C -4.50462 -0.64085 -0.14109 - C -3.26684 -1.26791 -0.60175 - C -2.06431 -0.65497 -0.47984 - C -1.96616 0.66607 0.10697 - C -3.19548 1.32176 0.49927 - O -5.60404 -1.21371 -0.27098 - N -0.86362 1.36598 0.27325 - C 0.39404 0.81282 0.14027 - C 1.41894 1.64657 -0.34174 - C 0.75738 -0.47146 0.58799 - C 2.71789 1.19390 -0.47150 - C 2.06811 -0.91191 0.50714 - C 3.07989 -0.11182 -0.06743 - N 4.36793 -0.57207 -0.20927 - C 5.42185 0.39750 -0.45166 - C 4.75210 -1.76763 0.51835 - H 6.36507 -0.13322 -0.53303 - H 5.25578 0.92315 -1.38908 - H 5.50428 1.13576 0.35131 - H 4.14009 -2.61357 0.21499 - H 5.78325 -2.00329 0.27512 - H 4.66588 -1.64488 1.60246 - H 0.02259 -1.09175 1.08403 - H 2.30725 -1.87907 0.92097 - H 3.46276 1.87073 -0.86111 - H 1.16546 2.65847 -0.62726 - H -3.10068 2.32253 0.89887 - H -5.30585 1.17717 0.75208 - H -3.35667 -2.23023 -1.08683 - H -1.17372 -1.11275 -0.88718 - C -0.44222 -4.21853 -3.51085 - C -1.54948 -3.43006 -3.84590 - C -1.47727 -2.04423 -3.73246 - C -0.29731 -1.43925 -3.28337 - Si 0.80391 -2.22340 -2.95014 - XX 0.73136 -3.61684 -3.06417 - H -0.49826 -5.29345 -3.59885 - H -2.45976 -3.89674 -4.19233 - H -0.24126 -0.36432 -3.19537 - H 1.58551 -4.22504 -2.80571 - O 1.95011 -1.63571 -2.51388 - H 1.83360 -0.68301 -2.49372 - C -2.67155 -1.19384 -4.09383 - H -2.33689 -0.24265 -4.45181 - H -3.23950 -1.68269 -4.85764 - H -3.28457 -1.05356 -3.22814 - C -3.08774 0.12910 3.69530 - C -1.72303 -0.18312 3.68739 - C -0.77805 0.82050 3.88318 - C -1.19259 2.14196 4.08796 - Si -2.54983 2.45250 4.09582 - XX -3.50005 1.44340 3.89896 - H -3.82067 -0.64937 3.54344 - H -1.40322 -1.20255 3.52943 - H -0.45960 2.92046 4.23982 - H -4.55281 1.68428 3.90507 - O -2.95254 3.73619 4.29472 - H -2.18322 4.29830 4.41206 - C 0.69390 0.48371 3.87466 - H 1.21865 1.16178 4.51477 - H 0.83273 -0.51761 4.22537 - H 1.07338 0.56830 2.87780 - C -1.63594 -3.97735 4.14734 - C -0.75115 -3.93937 3.06304 - C -1.24521 -3.85747 1.76387 - C -2.62678 -3.81309 1.54187 - Si -3.50670 -3.85086 2.62026 - XX -3.01002 -3.93320 3.92660 - H -1.25271 -4.04085 5.15506 - H 0.31458 -3.97362 3.23429 - H -3.01002 -3.74956 0.53413 - H -3.69258 -3.96250 4.76309 - O -4.84886 -3.80776 2.40462 - H -5.01971 -3.75270 1.46157 - C -0.29090 -3.81650 0.59434 - H -0.73046 -3.25765 -0.20527 - H 0.62314 -3.34895 0.89599 - H -0.08909 -4.81388 0.26362 - C 3.85425 3.11483 2.85810 - C 5.00197 3.49643 2.15302 - C 4.88702 4.27822 1.00665 - C 3.62371 4.68269 0.55900 - Si 2.48228 4.30315 1.26019 - XX 2.59778 3.51708 2.41289 - H 3.94345 2.50839 3.74731 - H 5.97654 3.18438 2.49841 - H 3.53453 5.28912 -0.33023 - H 1.71241 3.22267 2.95679 - O 1.25502 4.69605 0.82534 - H 1.35156 5.22438 0.02961 - C 6.12500 4.68980 0.24620 - H 5.95447 5.63336 -0.22878 - H 6.94811 4.77546 0.92438 - H 6.34939 3.95232 -0.49585 - C 0.30137 3.14488 -5.72904 - C -0.31486 2.08193 -6.40014 - C 0.21030 0.79640 -6.29862 - C 1.35459 0.56680 -5.52540 - Si 1.96746 1.62396 -4.85798 - XX 1.43946 2.91654 -4.96003 - H -0.10601 4.14199 -5.80781 - H -1.19757 2.25901 -6.99662 - H 1.76196 -0.43033 -5.44662 - H 1.91483 3.73652 -4.44230 - O 3.07907 1.40092 -4.10684 - H 3.30765 0.46923 -4.14250 - C -0.45434 -0.35008 -7.02248 - H -0.29881 -1.25590 -6.47456 - H -1.50390 -0.15907 -7.10531 - H -0.03127 -0.44765 -8.00040 - C -1.73198 3.95154 -2.94593 - C -2.22423 4.79300 -3.95075 - C -1.68781 6.06712 -4.11658 - C -0.65615 6.50679 -3.27846 - Si -0.16661 5.66993 -2.27915 - XX -0.70594 4.38878 -2.11234 - H -2.14806 2.96325 -2.81730 - H -3.02005 4.45383 -4.59728 - H -0.24007 7.49509 -3.40707 - H -0.32618 3.73971 -1.33724 - O 0.83554 6.09702 -1.46500 - H 1.08892 6.98979 -1.71075 - C -2.21871 6.97470 -5.20035 - H -1.43725 7.62361 -5.53667 - H -2.56931 6.38365 -6.02048 - H -3.02580 7.55995 -4.81177 - C -4.10415 7.57762 2.16821 - C -4.65713 7.12789 0.96324 - C -4.01948 6.12678 0.23536 - C -2.82532 5.56987 0.70847 - Si -2.27539 6.01715 1.90686 - XX -2.91649 7.02374 2.63879 - H -4.59880 8.35417 2.73281 - H -5.57835 7.55752 0.59825 - H -2.33067 4.79333 0.14390 - H -2.48989 7.37068 3.56828 - O -1.11532 5.47614 2.36648 - H -0.80949 4.80527 1.75161 - C -4.61590 5.64171 -1.06431 - H -4.35818 4.61398 -1.21342 - H -5.68066 5.74060 -1.02694 - H -4.23152 6.22685 -1.87348 - C -0.15946 1.94030 7.21683 - C -0.82964 0.71582 7.10984 - C -0.15615 -0.47245 7.38005 - C 1.19135 -0.44275 7.75876 - Si 1.85786 0.77507 7.86517 - XX 1.18069 1.96989 7.59349 - H -0.68193 2.86202 7.00724 - H -1.86913 0.69289 6.81770 - H 1.71381 -1.36441 7.96835 - H 1.69771 2.91447 7.67602 - O 3.16685 0.80394 8.23305 - H 3.47746 -0.09230 8.38110 - C -0.87895 -1.79314 7.26465 - H -0.45708 -2.49233 7.95607 - H -1.91608 -1.65278 7.48742 - H -0.77600 -2.17023 6.26863 - C 5.34745 -2.01270 -7.45640 - C 4.66037 -3.20327 -7.72188 - C 3.71629 -3.67914 -6.81584 - C 3.45409 -2.96704 -5.63932 - Si 4.13742 -1.78299 -5.37528 - XX 5.08669 -1.30447 -6.28627 - H 6.07971 -1.64360 -8.15920 - H 4.86264 -3.75258 -8.62947 - H 2.72183 -3.33615 -4.93652 - H 5.61672 -0.38602 -6.08148 - O 3.88272 -1.09124 -4.23239 - H 3.21203 -1.55148 -3.72257 - C 2.97522 -4.96328 -7.10221 - H 2.00366 -4.92151 -6.65581 - H 2.87663 -5.08985 -8.16008 - H 3.52031 -5.78831 -6.69352 - C 4.61551 -0.47631 3.88881 - C 5.93453 -0.61502 3.44064 - C 6.84885 -1.35489 4.18577 - C 6.44916 -1.96010 5.38325 - Si 5.13731 -1.82215 5.82898 - XX 4.21794 -1.07824 5.07978 - H 3.90632 0.09757 3.31082 - H 6.24290 -0.14813 2.51682 - H 7.15835 -2.53398 5.96125 - H 3.20038 -0.97123 5.42553 - O 4.74902 -2.41006 6.99220 - H 5.49317 -2.87782 7.37826 - C 8.27151 -1.50450 3.70237 - H 8.66483 -2.44205 4.03588 - H 8.29043 -1.46988 2.63311 - H 8.86754 -0.70759 4.09559 - C 0.90393 -9.22270 0.95479 - C 0.40290 -8.93408 2.22980 - C -0.72598 -8.13097 2.36885 - C -1.36000 -7.61210 1.23359 - Si -0.86170 -7.89918 -0.03443 - XX 0.27335 -8.70669 -0.17431 - H 1.77955 -9.84568 0.84698 - H 0.89201 -9.33434 3.10554 - H -2.23566 -6.98916 1.34140 - H 0.65988 -8.92937 -1.15791 - O -1.47761 -7.39512 -1.13726 - H -2.23321 -6.86742 -0.86859 - C -1.26640 -7.81963 3.74401 - H -2.32542 -7.67743 3.68732 - H -1.05062 -8.63323 4.40461 - H -0.80609 -6.92762 4.11462 - C 1.29792 5.60558 7.78957 - C 2.52589 5.76423 7.13621 - C 2.56128 5.95669 5.75767 - C 1.36887 5.99151 5.02493 - Si 0.14759 5.83371 5.67473 - XX 0.11194 5.64020 7.06085 - H 1.27050 5.45630 8.85885 - H 3.44577 5.73738 7.70143 - H 1.39631 6.14078 3.95565 - H -0.83533 5.51782 7.56485 - O -1.01073 5.86755 4.96294 - H -0.81164 6.00695 4.03424 - C 3.88573 6.12781 5.05297 - H 3.75401 6.74940 4.19203 - H 4.58758 6.58487 5.71884 - H 4.25418 5.17042 4.74866 - C 1.58396 -4.78555 6.14387 - C 2.39639 -4.38761 5.07543 - C 3.16076 -5.33048 4.39322 - C 3.11686 -6.67647 4.77577 - Si 2.30889 -7.07221 5.83837 - XX 1.54033 -6.12423 6.52434 - H 0.99111 -4.05418 6.67300 - H 2.43024 -3.34928 4.78031 - H 3.70975 -7.40784 4.24664 - H 0.91358 -6.43123 7.34854 - O 2.26625 -8.37975 6.20997 - H 2.84635 -8.89271 5.64257 - C 4.03700 -4.90126 3.24085 - H 4.12298 -5.70485 2.53948 - H 3.60078 -4.05179 2.75817 - H 5.00824 -4.64306 3.60817 - C 5.64328 -8.00303 -1.65130 - C 5.16609 -6.90086 -0.93197 - C 3.83549 -6.51048 -1.05787 - C 2.97484 -7.22017 -1.90381 - Si 3.44948 -8.31633 -2.61920 - XX 4.78731 -8.70889 -2.49265 - H 6.67539 -8.30583 -1.55361 - H 5.83002 -6.35338 -0.27939 - H 1.94278 -6.91739 -2.00149 - H 5.15547 -9.55916 -3.04755 - O 2.61342 -9.00573 -3.44099 - H 1.73923 -8.61000 -3.41306 - C 3.32075 -5.32168 -0.28199 - H 2.28172 -5.45914 -0.06667 - H 3.86591 -5.23057 0.63415 - H 3.44991 -4.43303 -0.86382 - C -5.85577 -3.71632 -2.76198 - C -7.06345 -4.20159 -3.27783 - C -7.40102 -5.54259 -3.11556 - C -6.53273 -6.40576 -2.43656 - Si -5.33167 -5.92318 -1.92355 - XX -4.99222 -4.57479 -2.08667 - H -5.59395 -2.67618 -2.88786 - H -7.73328 -3.53569 -3.80163 - H -6.79455 -7.44597 -2.31067 - H -4.06056 -4.20045 -1.68876 - O -4.48819 -6.76166 -1.26398 - H -4.86724 -7.64335 -1.24038 - C -8.70353 -6.06595 -3.67193 - H -9.05091 -6.87582 -3.06495 - H -9.43200 -5.28219 -3.67181 - H -8.55081 -6.41077 -4.67325 - C 5.49353 -3.87431 -3.03920 - C 5.57799 -4.97905 -3.89499 - C 6.67581 -5.12350 -4.73914 - C 7.69521 -4.16396 -4.73210 - Si 7.61122 -3.06525 -3.88098 - XX 6.50741 -2.91997 -3.03219 - H 4.64200 -3.76233 -2.38446 - H 4.79161 -5.71927 -3.90046 - H 8.54676 -4.27598 -5.38687 - H 6.44227 -2.06774 -2.37199 - O 8.60150 -2.13314 -3.87414 - H 9.27802 -2.38041 -4.50877 - C 6.76686 -6.31507 -5.66218 - H 7.79514 -6.56251 -5.82473 - H 6.26510 -7.14929 -5.21819 - H 6.30496 -6.07764 -6.59770 - C -0.83536 -8.30349 -6.96592 - C -2.12296 -7.75397 -6.97608 - C -2.67222 -7.24554 -5.80202 - C -1.93690 -7.28386 -4.61131 - Si -0.65634 -7.83039 -4.60119 - XX -0.10399 -8.34160 -5.78168 - H -0.40934 -8.69785 -7.87662 - H -2.69023 -7.72441 -7.89463 - H -2.36293 -6.88950 -3.70060 - H 0.88929 -8.76554 -5.77382 - O 0.05800 -7.86759 -3.44451 - H -0.46072 -7.48042 -2.73552 - C -4.06098 -6.65284 -5.81301 - H -4.12874 -5.88912 -5.06668 - H -4.26069 -6.22984 -6.77532 - H -4.77765 -7.41963 -5.60475 - C 1.00466 8.70885 2.30591 - C 1.99549 9.13851 3.19681 - C 3.28470 9.39085 2.73536 - C 3.59016 9.21488 1.38047 - Si 2.60477 8.78754 0.49447 - XX 1.30845 8.53380 0.95837 - H 0.00472 8.51311 2.66386 - H 1.75986 9.27427 4.24201 - H 4.59013 9.41060 1.02251 - H 0.54415 8.20232 0.27112 - O 2.90149 8.61660 -0.82170 - H 3.82497 8.83149 -0.97200 - C 4.35338 9.85433 3.69624 - H 5.05642 10.47159 3.17705 - H 3.90227 10.41554 4.48771 - H 4.85860 9.00421 4.10488 - C -6.02415 -1.42013 5.48884 - C -5.15310 -1.17953 6.55813 - C -5.17640 -2.00996 7.67549 - C -6.07089 -3.08554 7.72969 - Si -6.93716 -3.32481 6.66624 - XX -6.91380 -2.48988 5.54272 - H -6.00604 -0.77603 4.62218 - H -4.46307 -0.34979 6.51633 - H -6.08898 -3.72966 8.59637 - H -7.58575 -2.67547 4.71787 - O -7.80610 -4.36969 6.71888 - H -7.69416 -4.83735 7.54975 - C -4.23693 -1.75045 8.82879 - H -4.00010 -2.67577 9.31107 - H -3.33864 -1.29903 8.46243 - H -4.70632 -1.09262 9.53011 - C 6.54953 1.33529 -4.32033 - C 7.89468 1.14876 -3.97998 - C 8.87878 1.93300 -4.57586 - C 8.52319 2.90811 -5.51536 - Si 7.18541 3.09364 -5.85383 - XX 6.19584 2.30511 -5.25472 - H 5.78620 0.72700 -3.85813 - H 8.16900 0.39649 -3.25525 - H 9.28655 3.51641 -5.97759 - H 5.15813 2.44903 -5.51726 - O 6.83997 4.04092 -6.76650 - H 7.63013 4.48847 -7.07779 - C 10.32964 1.73181 -4.20879 - H 10.85414 2.65928 -4.30641 - H 10.39738 1.38839 -3.19769 - H 10.76538 1.00509 -4.86221 - C -8.43876 0.04898 2.35371 - C -8.05533 -1.05946 1.58927 - C -8.94296 -1.61153 0.66951 - C -10.21891 -1.05817 0.50910 - Si -10.60024 0.04421 1.26936 - XX -9.70778 0.59934 2.19418 - H -7.75022 0.47717 3.06715 - H -7.07102 -1.48635 1.71300 - H -10.90744 -1.48637 -0.20433 - H -10.00358 1.45442 2.78389 - O -11.83974 0.58176 1.11355 - H -12.32139 0.08732 0.44638 - C -8.52937 -2.80704 -0.15499 - H -9.03447 -2.78194 -1.09796 - H -7.47190 -2.78069 -0.31597 - H -8.78876 -3.70567 0.36474 - C 8.19534 3.28427 6.78652 - C 8.65137 2.11376 7.40458 - C 7.75701 1.08810 7.69908 - C 6.40168 1.22729 7.37719 - Si 5.94813 2.39140 6.76254 - XX 6.84735 3.42272 6.46639 - H 8.88908 4.07979 6.55812 - H 9.69692 2.00638 7.65291 - H 5.70793 0.43172 7.60563 - H 6.49554 4.32565 5.98964 - O 4.63148 2.52663 6.44984 - H 4.15635 1.73658 6.71750 - C 8.24891 -0.17439 8.36568 - H 7.63914 -0.99928 8.06128 - H 9.26386 -0.35647 8.07987 - H 8.19225 -0.06198 9.42822 - C -5.23833 2.73214 7.40115 - C -5.96206 2.03047 8.37269 - C -5.40883 1.81436 9.63200 - C -4.12878 2.29875 9.92673 - Si -3.40899 2.99660 8.96049 - XX -3.96521 3.21392 7.69425 - H -5.66741 2.89976 6.42435 - H -6.94946 1.65678 8.14533 - H -3.69961 2.13115 10.90355 - H -3.40689 3.75518 6.94481 - O -2.16556 3.46715 9.24678 - H -1.93551 3.23485 10.14941 - C -6.18946 1.05758 10.67986 - H -5.91351 1.40797 11.65248 - H -7.23671 1.21549 10.52770 - H -5.97125 0.01294 10.60189 - C 10.85711 4.01767 1.24101 - C 10.24645 2.99900 1.98223 - C 9.08318 3.26229 2.70067 - C 8.52418 4.54570 2.68182 - Si 9.13150 5.55879 1.94465 - XX 10.30115 5.29413 1.22226 - H 11.75938 3.81345 0.68378 - H 10.67768 2.00893 1.99679 - H 7.62186 4.74995 3.23909 - H 10.77225 6.07996 0.65040 - O 8.58843 6.80559 1.92631 - H 7.79619 6.81740 2.46832 - C 8.42457 2.16361 3.50013 - H 7.36918 2.33531 3.54035 - H 8.61481 1.21974 3.03343 - H 8.82295 2.15716 4.49321 - C -9.59282 -1.85540 -3.96175 - C -8.66885 -0.87821 -3.57275 - C -8.25076 0.08701 -4.48500 - C -8.75439 0.08034 -5.79123 - Si -9.67333 -0.89151 -6.17809 - XX -10.09372 -1.86204 -5.26088 - H -9.91710 -2.60407 -3.25415 - H -8.28030 -0.87303 -2.56506 - H -8.43011 0.82903 -6.49883 - H -10.80652 -2.61584 -5.56096 - O -10.16260 -0.89802 -7.44702 - H -9.77586 -0.17250 -7.94267 - C -7.25418 1.14098 -4.06549 - H -7.42732 2.03765 -4.62305 - H -7.36727 1.34315 -3.02081 - H -6.26169 0.78903 -4.25519 - C -4.36719 5.25430 -7.87570 - C -3.55287 6.30220 -8.32169 - C -2.41189 6.02692 -9.07071 - C -2.07896 4.70225 -9.37789 - Si -2.88880 3.66011 -8.93435 - XX -4.03605 3.93683 -8.18121 - H -5.25221 5.46786 -7.29473 - H -3.80973 7.32410 -8.08473 - H -1.19392 4.48870 -9.95890 - H -4.66423 3.12847 -7.83717 - O -2.56538 2.37332 -9.23277 - H -1.75713 2.35837 -9.75052 - C -1.53361 7.15715 -9.55173 - H -1.06407 6.87730 -10.47158 - H -2.13065 8.03135 -9.70755 - H -0.78376 7.36365 -8.81691 - C 0.20530 10.90628 -3.14773 - C -0.23605 10.15220 -2.05385 - C -1.51710 9.60669 -2.05567 - C -2.36385 9.81234 -3.15142 - Si -1.92493 10.56229 -4.23931 - XX -0.63686 11.11080 -4.23754 - H 1.19895 11.32937 -3.14627 - H 0.41715 9.99356 -1.20858 - H -3.35754 9.38925 -3.15286 - H -0.29646 11.69248 -5.08136 - O -2.74749 10.76204 -5.30377 - H -3.58653 10.32283 -5.14658 - C -1.99308 8.79340 -0.87585 - H -2.69599 8.05879 -1.20937 - H -1.15763 8.30584 -0.41848 - H -2.46292 9.43918 -0.16381 - C 8.84865 8.20805 -2.93932 - C 7.55074 7.83109 -3.30453 - C 7.17086 6.49301 -3.24226 - C 8.08682 5.52452 -2.81444 - Si 9.37761 5.89941 -2.45124 - XX 9.75964 7.24481 -2.51383 - H 9.14328 9.24593 -2.98765 - H 6.84415 8.57821 -3.63456 - H 7.79218 4.48660 -2.76613 - H 10.76092 7.53561 -2.23210 - O 10.26744 4.95860 -2.03568 - H 9.84974 4.09429 -2.05083 - C 5.77092 6.08645 -3.63614 - H 5.47969 5.22231 -3.07635 - H 5.09492 6.88971 -3.42974 - H 5.74631 5.85922 -4.68145 - C 3.69866 1.84185 -8.15304 - C 4.97957 1.47316 -8.58119 - C 5.22907 1.26944 -9.93575 - C 4.19904 1.43330 -10.86960 - Si 2.92515 1.79997 -10.44380 - XX 2.67420 2.00484 -9.08179 - H 3.50515 1.99988 -7.10233 - H 5.77418 1.34674 -7.86078 - H 4.39255 1.27527 -11.92033 - H 1.68607 2.28925 -8.75151 - O 1.92455 1.95916 -11.35095 - H 2.26086 1.78255 -12.23260 - C 6.61063 0.87177 -10.39753 - H 6.77939 1.24957 -11.38427 - H 7.34087 1.27907 -9.72991 - H 6.69062 -0.19521 -10.40565 - C 9.41683 -3.82931 0.22265 - C 9.39697 -2.55189 -0.34996 - C 10.24868 -1.56047 0.13000 - C 11.12492 -1.84101 1.18521 - Si 11.14468 -3.11142 1.75466 - XX 10.28834 -4.10834 1.27213 - H 8.75620 -4.59829 -0.14962 - H 8.72099 -2.33545 -1.16396 - H 11.78557 -1.07199 1.55750 - H 10.30367 -5.09378 1.71386 - O 11.99590 -3.38395 2.77971 - H 12.50835 -2.59917 2.98730 - C 10.22723 -0.18276 -0.48759 - H 11.19924 0.25793 -0.41036 - H 9.95073 -0.25821 -1.51849 - H 9.51654 0.42846 0.02846 - C 9.15727 -3.74778 6.87128 - C 9.07825 -4.32911 5.60012 - C 8.03575 -5.20081 5.29681 - C 7.06656 -5.49597 6.26303 - Si 7.14519 -4.91782 7.52722 - XX 8.19338 -4.04133 7.83227 - H 9.96593 -3.07165 7.10652 - H 9.82587 -4.10138 4.85478 - H 6.25793 -6.17215 6.02777 - H 8.25435 -3.59290 8.81286 - O 6.20371 -5.20455 8.46581 - H 5.56147 -5.81616 8.09832 - C 7.95048 -5.82784 3.92576 - H 6.92509 -6.00927 3.67968 - H 8.37878 -5.16498 3.20322 - H 8.48715 -6.75351 3.92288 - C 2.80633 5.78588 -7.10878 - C 1.87895 6.76208 -6.72541 - C 2.12407 8.10364 -7.00608 - C 3.29795 8.47634 -7.67171 - Si 4.22028 7.50549 -8.05297 - XX 3.97387 6.15655 -7.77079 - H 2.61619 4.74534 -6.89108 - H 0.97339 6.47454 -6.21195 - H 3.48812 9.51696 -7.88943 - H 4.68929 5.40350 -8.06653 - O 5.36063 7.86758 -8.69959 - H 5.37478 8.82062 -8.81393 - C 1.12380 9.15652 -6.59257 - H 1.16374 9.97582 -7.27966 - H 0.14022 8.73524 -6.59665 - H 1.35864 9.50464 -5.60841 - C -7.30934 -6.89102 0.89168 - C -6.18131 -7.63257 1.26263 - C -6.00656 -8.92503 0.77515 - C -6.95893 -9.48306 -0.08600 - Si -8.08080 -8.74557 -0.45494 - XX -8.25657 -7.44600 0.03519 - H -7.44487 -5.88853 1.26983 - H -5.44663 -7.20211 1.92696 - H -6.82341 -10.48556 -0.46415 - H -9.12676 -6.87396 -0.25098 - O -9.00594 -9.28765 -1.29147 - H -8.73699 -10.17704 -1.53279 - C -4.78990 -9.72485 1.17529 - H -4.53108 -10.39932 0.38599 - H -3.97135 -9.06082 1.35975 - H -5.00501 -10.28112 2.06360 - C 1.87598 -4.00272 9.85983 - C 2.71288 -2.89425 10.03569 - C 2.34647 -1.87754 10.91360 - C 1.14110 -1.96373 11.62048 - Si 0.30877 -3.06615 11.44559 - XX 0.67717 -4.08846 10.56290 - H 2.16019 -4.79129 9.17894 - H 3.64270 -2.82776 9.49041 - H 0.85686 -1.17511 12.30144 - H 0.03154 -4.94354 10.42725 - O -0.86211 -3.14985 12.13229 - H -0.96273 -2.37423 12.68892 - C 3.24911 -0.68201 11.10326 - H 3.13265 -0.30113 12.09638 - H 4.26668 -0.97564 10.95095 - H 2.98763 0.07796 10.39687 - C -3.71662 -6.39925 8.12641 - C -3.55386 -7.21720 7.00191 - C -4.66400 -7.80806 6.40425 - C -5.94297 -7.58416 6.92782 - Si -6.10480 -6.77069 8.04616 - XX -4.98863 -6.17659 8.64714 - H -2.85555 -5.94099 8.58994 - H -2.56726 -7.38993 6.59802 - H -6.80406 -8.04245 6.46423 - H -5.11419 -5.54559 9.51462 - O -7.34722 -6.55318 8.55474 - H -7.99541 -7.02911 8.03037 - C -4.48847 -8.69022 5.19141 - H -5.36243 -8.62996 4.57700 - H -3.63651 -8.36320 4.63278 - H -4.34210 -9.70275 5.50498 - C -2.55054 -1.60264 -11.68628 - C -1.50323 -2.52214 -11.81963 - C -0.18223 -2.08567 -11.76350 - C 0.09872 -0.72735 -11.57375 - Si -0.94285 0.18708 -11.44113 - XX -2.27114 -0.25167 -11.49754 - H -3.57514 -1.94120 -11.72981 - H -1.71996 -3.56998 -11.96601 - H 1.12337 -0.38879 -11.53023 - H -3.07904 0.45762 -11.39467 - O -0.66993 1.50665 -11.25679 - H 0.28098 1.63761 -11.24213 - C 0.94733 -3.07737 -11.90732 - H 1.79589 -2.73429 -11.35312 - H 0.63636 -4.02935 -11.53051 - H 1.21020 -3.17125 -12.94026 - C -4.42028 -4.86023 -10.22680 - C -3.55022 -4.25439 -9.31250 - C -2.30701 -4.82459 -9.05175 - C -1.92708 -6.00371 -9.70386 - Si -2.79241 -6.60619 -10.61315 - XX -4.04244 -6.03293 -10.87539 - H -5.38459 -4.41793 -10.42904 - H -3.84330 -3.34479 -8.80943 - H -0.96278 -6.44597 -9.50162 - H -4.71367 -6.50026 -11.58072 - O -2.42335 -7.75165 -11.24665 - H -1.54517 -8.00896 -10.95654 - C -1.36858 -4.17121 -8.06560 - H -0.35668 -4.37643 -8.34643 - H -1.53116 -3.11364 -8.06546 - H -1.55285 -4.56053 -7.08616 - C -7.03982 -0.35975 -11.81147 - C -6.92693 -1.11232 -10.63635 - C -6.10984 -0.66744 -9.60047 - C -5.40113 0.53251 -9.73401 - Si -5.51340 1.28098 -10.90268 - XX -6.33495 0.83368 -11.94428 - H -7.67361 -0.70486 -12.61497 - H -7.47368 -2.03809 -10.53336 - H -4.76733 0.87761 -8.93051 - H -6.42203 1.41425 -12.85078 - O -4.82494 2.44666 -11.03240 - H -4.31417 2.60698 -10.23551 - C -5.98808 -1.47916 -8.33306 - H -5.79715 -0.82542 -7.50778 - H -6.89982 -2.01247 -8.16205 - H -5.18103 -2.17478 -8.43118 - C 3.73725 -13.63489 0.92674 - C 4.49381 -12.71937 1.66791 - C 4.60187 -11.39846 1.24102 - C 3.95390 -10.98588 0.07059 - Si 3.20146 -11.89645 -0.66653 - XX 3.09279 -13.22458 -0.23735 - H 3.65343 -14.65946 1.25785 - H 4.99370 -13.03762 2.57080 - H 4.03769 -9.96133 -0.26054 - H 2.50915 -13.93083 -0.80910 - O 2.57204 -11.49566 -1.80349 - H 2.74691 -10.56388 -1.95454 - C 5.41792 -10.41097 2.04043 - H 5.00701 -9.43015 1.92196 - H 5.39568 -10.68445 3.07465 - H 6.42926 -10.41864 1.69114 - C 1.41934 3.22831 10.95512 - C 1.52216 4.26314 11.89247 - C 0.65636 4.30400 12.98215 - C -0.31696 3.31026 13.14047 - Si -0.41917 2.28110 12.20829 - XX 0.45132 2.23994 11.11259 - H 2.09092 3.19663 10.10997 - H 2.27298 5.02972 11.77033 - H -0.98852 3.34195 13.98571 - H 0.37203 1.44165 10.38956 - O -1.36467 1.31577 12.36209 - H -1.87371 1.49021 13.15710 - C 0.76725 5.42013 13.99308 - H 0.45457 5.06457 14.95266 - H 1.78320 5.75108 14.04904 - H 0.14246 6.23568 13.69399 - C -0.85355 -12.53610 -6.37642 - C -1.77642 -12.04194 -5.44685 - C -1.36262 -11.72583 -4.15556 - C -0.02367 -11.90215 -3.78671 - Si 0.89415 -12.39361 -4.71120 - XX 0.47816 -12.71147 -6.00961 - H -1.17453 -12.78130 -7.37806 - H -2.80937 -11.90591 -5.73139 - H 0.29734 -11.65696 -2.78509 - H 1.19010 -13.09267 -6.72668 - O 2.19488 -12.56490 -4.35289 - H 2.31170 -12.30209 -3.43702 - C -2.35801 -11.19285 -3.15294 - H -1.85792 -10.54497 -2.46373 - H -3.12257 -10.64694 -3.66511 - H -2.79885 -12.00899 -2.61961 - C -11.37926 2.83498 -3.55444 - C -11.72097 2.46419 -4.86048 - C -12.58307 1.39249 -5.07695 - C -13.10820 0.68567 -3.98854 - Si -12.76835 1.05445 -2.68963 - XX -11.90153 2.13205 -2.47191 - H -10.71056 3.66624 -3.38655 - H -11.31588 3.00945 -5.70012 - H -13.77689 -0.14561 -4.15642 - H -11.63793 2.41806 -1.46441 - O -13.27849 0.36784 -1.63231 - H -13.84960 -0.33433 -1.95229 - C -12.95163 0.99255 -6.48564 - H -13.93445 0.56949 -6.49067 - H -12.93141 1.85531 -7.11816 - H -12.25021 0.26944 -6.84613 - C -6.14378 9.59831 -6.07547 - C -6.07151 10.96485 -6.37103 - C -6.11628 11.90284 -5.34302 - C -6.23356 11.47942 -4.01374 - Si -6.30541 10.12036 -3.71978 - XX -6.26042 9.17717 -4.75341 - H -6.10904 8.87079 -6.87287 - H -5.98104 11.29149 -7.39646 - H -6.26827 12.20697 -3.21633 - H -6.31615 8.12296 -4.52540 - O -6.41934 9.70903 -2.42850 - H -6.43597 10.47437 -1.84924 - C -6.03835 13.37675 -5.66182 - H -5.57579 13.89389 -4.84724 - H -5.45882 13.51940 -6.54994 - H -7.02512 13.76138 -5.81419 - C -3.54716 13.18010 -1.53780 - C -2.32980 12.92965 -0.89337 - C -2.30413 12.69225 0.47835 - C -3.49573 12.70402 1.21319 - Si -4.70643 12.95311 0.57227 - XX -4.73230 13.19183 -0.80699 - H -3.56706 13.36424 -2.60183 - H -1.41055 12.92056 -1.46021 - H -3.47585 12.51988 2.27719 - H -5.67139 13.38503 -1.30410 - O -5.86398 12.96455 1.28607 - H -5.67226 12.78466 2.20940 - C -0.99106 12.42211 1.17341 - H -1.15797 11.78252 2.01485 - H -0.31788 11.94604 0.49149 - H -0.56710 13.34631 1.50646 - C -11.44095 6.27393 -5.41915 - C -12.39187 6.05382 -4.41547 - C -12.09202 6.36514 -3.09193 - C -10.83955 6.89827 -2.76470 - Si -9.89381 7.11717 -3.76284 - XX -10.19527 6.80417 -5.09371 - H -11.67357 6.03243 -6.44572 - H -13.35812 5.64252 -4.66791 - H -10.60694 7.13976 -1.73808 - H -9.46169 6.97397 -5.86792 - O -8.67712 7.63510 -3.44500 - H -8.63333 7.79162 -2.49888 - C -13.11767 6.12773 -2.00946 - H -12.98047 6.84252 -1.22509 - H -14.10028 6.23275 -2.41985 - H -12.99914 5.13966 -1.61629 - C -10.40487 9.64560 -0.26257 - C -9.73038 8.75815 0.58446 - C -8.48140 9.09846 1.09715 - C -7.90006 10.32815 0.76561 - Si -8.57090 11.21074 -0.07677 - XX -9.82674 10.86863 -0.59232 - H -11.37365 9.38158 -0.66023 - H -10.17882 7.80948 0.84022 - H -6.93129 10.59215 1.16329 - H -10.34706 11.55319 -1.24572 - O -8.00619 12.40528 -0.39883 - H -7.15282 12.48279 0.03396 - C -7.75390 8.14129 2.01072 - H -7.14222 8.69429 2.69257 - H -8.46605 7.56162 2.56003 - H -7.13787 7.48963 1.42695 - C -10.95964 -7.76156 2.48254 - C -10.05476 -6.78417 2.91370 - C -10.49685 -5.48762 3.16295 - C -11.84625 -5.16132 2.98240 - Si -12.74618 -6.13336 2.55361 - XX -12.30175 -7.43704 2.30298 - H -10.61671 -8.76726 2.28921 - H -9.01378 -7.03587 3.05297 - H -12.18918 -4.15562 3.17573 - H -12.99980 -8.19104 1.97036 - O -14.05701 -5.81640 2.37824 - H -14.19358 -4.89042 2.59144 - C -9.52088 -4.43345 3.62796 - H -10.03092 -3.72151 4.24270 - H -8.73824 -4.89604 4.19221 - H -9.10186 -3.93579 2.77846 - C -5.68382 -9.34397 -4.31775 - C -6.48906 -9.11388 -5.43961 - C -7.74660 -9.70512 -5.52704 - C -8.20579 -10.52973 -4.49306 - Si -7.40494 -10.75857 -3.37734 - XX -6.14048 -10.16413 -3.28934 - H -4.70840 -8.88535 -4.24994 - H -6.13486 -8.47771 -6.23728 - H -9.18125 -10.98837 -4.56088 - H -5.51933 -10.34166 -2.42393 - O -7.85100 -11.55964 -2.37289 - H -8.72850 -11.88404 -2.58817 - C -8.61515 -9.45694 -6.73705 - H -9.64548 -9.50908 -6.45327 - H -8.40350 -8.48650 -7.13503 - H -8.41188 -10.19929 -7.48031 - C 10.93984 0.46153 5.20357 - C 11.42255 1.77555 5.22247 - C 12.64736 2.07586 4.63232 - C 13.39621 1.06378 4.02004 - Si 12.91613 -0.24304 4.00126 - XX 11.68461 -0.54508 4.59463 - H 9.98981 0.22863 5.66133 - H 10.84485 2.55630 5.69482 - H 14.34625 1.29670 3.56226 - H 11.31225 -1.55874 4.58005 - O 13.64356 -1.22624 3.40646 - H 14.45455 -0.85435 3.05210 - C 13.16799 3.49313 4.65270 - H 13.77107 3.66406 3.78553 - H 12.34403 4.17576 4.65433 - H 13.75777 3.64380 5.53266 - C 13.41820 -4.32058 -5.13030 - C 12.46656 -5.34592 -5.18607 - C 11.59214 -5.54294 -4.12057 - C 11.66456 -4.71567 -2.99344 - Si 12.61100 -3.69596 -2.93799 - XX 13.49024 -3.49782 -4.00927 - H 14.09649 -4.16782 -5.95678 - H 12.41067 -5.98412 -6.05557 - H 10.98631 -4.86848 -2.16697 - H 14.22434 -2.70681 -3.96624 - O 12.68137 -2.89229 -1.84304 - H 12.01452 -3.15993 -1.20637 - C 10.56572 -6.64880 -4.18075 - H 9.70292 -6.36580 -3.61472 - H 10.28427 -6.81918 -5.19887 - H 10.98274 -7.54507 -3.77116 - C 9.56210 -0.45734 -8.26510 - C 10.68290 -0.47512 -9.10384 - C 11.83072 -1.16206 -8.71753 - C 11.86404 -1.83504 -7.49034 - Si 10.74939 -1.81734 -6.65619 - XX 9.59523 -1.12663 -7.04457 - H 8.67179 0.07554 -8.56475 - H 10.65720 0.04404 -10.05053 - H 12.75439 -2.36789 -7.19069 - H 8.73062 -1.11291 -6.39754 - O 10.78175 -2.47104 -5.46408 - H 11.63850 -2.88929 -5.35172 - C 13.03959 -1.18127 -9.62221 - H 13.57874 -2.09415 -9.47775 - H 12.72310 -1.11149 -10.64194 - H 13.67354 -0.35173 -9.38796 - C -8.98377 -5.61625 -10.67579 - C -8.33290 -6.07609 -9.52475 - C -8.52148 -5.42213 -8.31009 - C -9.36197 -4.30474 -8.23978 - Si -10.00928 -3.84741 -9.38454 - XX -9.81971 -4.50488 -10.60591 - H -8.83749 -6.12352 -11.61799 - H -7.68450 -6.93806 -9.57898 - H -9.50825 -3.79749 -7.29761 - H -10.32181 -4.15014 -11.49381 - O -10.82573 -2.76197 -9.31625 - H -10.84562 -2.43282 -8.41468 - C -7.81947 -5.91814 -7.06860 - H -8.41660 -5.69687 -6.20872 - H -7.67435 -6.97592 -7.13947 - H -6.87002 -5.43311 -6.97792 - C 2.46413 -12.30402 3.98862 - C 2.99059 -13.45507 4.58688 - C 3.98799 -13.34401 5.55203 - C 4.46441 -12.08127 5.92421 - Si 3.94081 -10.93651 5.32923 - XX 2.93793 -11.04813 4.35876 - H 1.69049 -12.39021 3.24000 - H 2.62307 -14.42920 4.29974 - H 5.23809 -11.99512 6.67286 - H 2.53181 -10.16018 3.89728 - O 4.40357 -9.70989 5.69075 - H 5.08332 -9.80923 6.36136 - C 4.55584 -14.58552 6.19732 - H 4.87116 -14.35705 7.19397 - H 3.80523 -15.34748 6.22647 - H 5.39358 -14.93169 5.62870 - C 9.28283 8.54116 4.85454 - C 9.31146 9.94088 4.86076 - C 8.42341 10.65186 5.66360 - C 7.50182 9.96698 6.46463 - Si 7.47333 8.57496 6.45845 - XX 8.36624 7.86002 5.65123 - H 9.97169 7.98968 4.23179 - H 10.02241 10.46916 4.24282 - H 6.81296 10.51846 7.08740 - H 8.34409 6.78024 5.64643 - O 6.57808 7.90967 7.23658 - H 6.04486 8.54243 7.72328 - C 8.45430 12.16147 5.67028 - H 8.14232 12.52044 6.62885 - H 9.44981 12.49876 5.46993 - H 7.79272 12.53512 4.91690 - C -7.16642 5.24140 9.98959 - C -6.30014 5.63828 8.96393 - C -5.60547 6.84065 9.06562 - C -5.77329 7.65277 10.19360 - Si -6.63487 7.25804 11.21366 - XX -7.33335 6.04907 11.11145 - H -7.70526 4.30873 9.91067 - H -6.17067 5.01179 8.09376 - H -5.23447 8.58543 10.27250 - H -8.00164 5.74290 11.90269 - O -6.79790 8.04693 12.30941 - H -6.25218 8.83192 12.22247 - C -4.67112 7.26874 7.95940 - H -3.87868 7.85881 8.37015 - H -4.26106 6.40245 7.48367 - H -5.21153 7.84833 7.24038 - C 11.05162 7.37436 -6.07091 - C 10.63939 8.67147 -5.74301 - C 9.36103 9.10339 -6.08627 - C 8.48788 8.24055 -6.75936 - Si 8.89786 6.95053 -7.08548 - XX 10.18324 6.51617 -6.74036 - H 12.04322 7.03934 -5.80462 - H 11.31295 9.33707 -5.22376 - H 7.49626 8.57555 -7.02565 - H 10.50124 5.51555 -6.99332 - O 8.04968 6.11233 -7.73934 - H 7.21643 6.56140 -7.89962 - C 8.91641 10.50243 -5.73260 - H 7.85829 10.51094 -5.57366 - H 9.41369 10.81975 -4.83994 - H 9.16211 11.16798 -6.53358 - C -1.80426 -11.80087 10.05803 - C -0.66684 -11.00776 9.86515 - C -0.80360 -9.65045 9.58663 - C -2.07854 -9.07877 9.49944 - Si -3.20975 -9.86755 9.69124 - XX -3.07230 -11.23234 9.97131 - H -1.69818 -12.85370 10.27402 - H 0.31669 -11.44876 9.93242 - H -2.18465 -8.02595 9.28338 - H -3.94976 -11.84412 10.12008 - O -4.44829 -9.31221 9.60657 - H -4.36645 -8.37611 9.41010 - C 0.42320 -8.79504 9.37861 - H 0.21632 -7.79274 9.69087 - H 1.23414 -9.18812 9.95550 - H 0.68852 -8.79806 8.34208 - C 8.78885 10.64890 1.10171 - C 8.98478 12.02628 1.25805 - C 8.04636 12.92432 0.75661 - C 6.90681 12.44995 0.09606 - Si 6.71195 11.08014 -0.05945 - XX 7.65548 10.17706 0.44471 - H 9.51676 9.95232 1.49065 - H 9.86390 12.39223 1.76763 - H 6.17889 13.14655 -0.29291 - H 7.50432 9.11455 0.32409 - O 5.60493 10.61929 -0.70117 - H 5.06547 11.36204 -0.98194 - C 8.25772 14.40993 0.92527 - H 7.30875 14.90082 0.98425 - H 8.80982 14.59190 1.82354 - H 8.80431 14.78979 0.08751 - C 6.44103 -9.68504 10.06805 - C 5.48474 -10.68693 10.27226 - C 4.23971 -10.59711 9.65539 - C 3.94418 -9.50494 8.83093 - Si 4.89526 -8.50853 8.62786 - XX 6.14713 -8.59876 9.24807 - H 7.40671 -9.75472 10.54651 - H 5.71270 -11.52950 10.90827 - H 2.97845 -9.43525 8.35244 - H 6.88482 -7.82587 9.09054 - O 4.60817 -7.44754 7.82696 - H 3.71642 -7.53820 7.48327 - C 3.20828 -11.67773 9.87566 - H 2.58631 -11.75914 9.00879 - H 3.70131 -12.61125 10.04983 - H 2.60630 -11.42851 10.72441 - C 1.40514 9.60070 7.96385 - C 0.93192 10.43244 8.98572 - C 1.80439 10.89423 9.96768 - C 3.15486 10.52678 9.93312 - Si 3.62547 9.69958 8.91681 - XX 2.74828 9.23524 7.92945 - H 0.72843 9.24251 7.20220 - H -0.10987 10.71588 9.01239 - H 3.83159 10.88498 10.69476 - H 3.11335 8.59356 7.14119 - O 4.93732 9.34266 8.88325 - H 5.39678 9.74244 9.62532 - C 1.29398 11.79130 11.06983 - H 2.07908 12.44336 11.39127 - H 0.47387 12.37351 10.70480 - H 0.96737 11.19275 11.89441 - C 4.44847 -3.95248 13.87661 - C 3.93001 -5.24792 13.76262 - C 4.20323 -6.00998 12.62980 - C 4.99643 -5.48077 11.60475 - Si 5.51206 -4.19243 11.71813 - XX 5.23739 -3.42612 12.85712 - H 4.23653 -3.36140 14.75534 - H 3.31809 -5.65619 14.55337 - H 5.20839 -6.07187 10.72607 - H 5.63736 -2.42675 12.94503 - O 6.28259 -3.67832 10.72238 - H 6.37291 -4.32690 10.02041 - C 3.64402 -7.40722 12.50687 - H 4.30925 -8.00749 11.92195 - H 3.53970 -7.83669 13.48131 - H 2.68689 -7.36764 12.03020 - C -5.16170 -6.94894 12.29450 - C -5.87018 -5.80162 12.67093 - C -5.20544 -4.58559 12.80517 - C -3.82849 -4.51020 12.56372 - Si -3.12386 -5.65125 12.18935 - XX -3.79220 -6.87399 12.05436 - H -5.67733 -7.89212 12.19040 - H -6.93240 -5.85977 12.85719 - H -3.31281 -3.56698 12.66784 - H -3.24564 -7.75903 11.76399 - O -1.78622 -5.57802 11.95479 - H -1.48654 -4.67614 12.09050 - C -5.96964 -3.34818 13.21118 - H -5.50391 -2.48499 12.78336 - H -6.97778 -3.42032 12.86009 - H -5.96856 -3.26230 14.27769 - C 8.76532 1.48561 13.32638 - C 7.63807 2.12783 12.80028 - C 6.73454 1.41653 12.01522 - C 6.95332 0.05902 11.75196 - Si 8.07444 -0.57972 12.27518 - XX 8.98297 0.13545 13.06458 - H 9.46612 2.03728 13.93530 - H 7.46926 3.17507 13.00337 - H 6.25250 -0.49275 11.14301 - H 9.85251 -0.36000 13.47040 - O 8.28700 -1.89842 12.01945 - H 7.57710 -2.23592 11.46824 - C 5.51870 2.10925 11.44779 - H 4.72055 1.40369 11.34745 - H 5.21754 2.89723 12.10597 - H 5.75643 2.51765 10.48778 - C 0.74343 -9.21528 -11.15841 - C 0.18220 -10.49777 -11.17338 - C 0.53392 -11.42310 -10.19425 - C 1.44881 -11.07101 -9.19476 - Si 2.00696 -9.79553 -9.17991 - XX 1.65337 -8.86507 -10.16438 - H 0.47058 -8.49757 -11.91792 - H -0.52356 -10.76939 -11.94437 - H 1.72162 -11.78872 -8.43529 - H 2.08632 -7.87575 -10.15285 - O 2.89572 -9.45349 -8.20899 - H 3.02735 -10.19901 -7.61866 - C -0.07142 -12.80636 -10.21039 - H -0.13667 -13.17883 -9.20943 - H -1.05077 -12.76213 -10.63904 - H 0.54428 -13.45833 -10.79410 - C 5.06142 6.21065 13.65736 - C 5.70596 5.73251 12.51020 - C 5.28354 6.14769 11.25014 - C 4.21421 7.04333 11.13028 - Si 3.57320 7.51886 12.27116 - XX 3.99791 7.10143 13.53819 - H 5.38913 5.88858 14.63476 - H 6.53088 5.04160 12.60266 - H 3.88652 7.36539 10.15286 - H 3.50068 7.47030 14.42311 - O 2.53444 8.38890 12.15473 - H 2.37207 8.57093 11.22623 - C 5.97874 5.63197 10.01287 - H 5.92695 6.37073 9.24055 - H 7.00359 5.42452 10.23988 - H 5.49825 4.73518 9.68137 - C -13.63769 -2.44768 6.75433 - C -13.97105 -3.79672 6.92430 - C -12.96866 -4.76239 6.96001 - C -11.62736 -4.38432 6.82595 - Si -11.29584 -3.04263 6.65691 - XX -12.30371 -2.07158 6.62099 - H -14.41525 -1.69866 6.72661 - H -15.00570 -4.08839 7.02770 - H -10.84982 -5.13333 6.85366 - H -12.04653 -1.03088 6.48985 - O -9.99289 -2.67532 6.52669 - H -9.43454 -3.45490 6.57290 - C -13.32819 -6.21743 7.14335 - H -12.53206 -6.72027 7.65154 - H -14.22486 -6.29308 7.72228 - H -13.48241 -6.67009 6.18617 - C -8.81313 6.99010 -9.07053 - C -8.32689 5.93009 -9.84511 - C -7.24688 6.13108 -10.70054 - C -6.64715 7.39321 -10.78613 - Si -7.13072 8.44742 -10.01580 - XX -8.21666 8.24538 -9.15562 - H -9.65083 6.83419 -8.40704 - H -8.78953 4.95644 -9.77908 - H -5.80942 7.54913 -11.44965 - H -8.59174 9.06310 -8.55809 - O -6.54812 9.67347 -10.09891 - H -5.82427 9.64168 -10.72863 - C -6.72246 4.98784 -11.53597 - H -5.67381 5.11964 -11.70277 - H -6.88847 4.06451 -11.02128 - H -7.23351 4.96909 -12.47587 - C -10.13019 -1.87523 12.29438 - C -9.78440 -3.22594 12.16769 - C -9.56071 -3.77204 10.90657 - C -9.68161 -2.97038 9.76519 - Si -10.02552 -1.62707 9.89118 - XX -10.25043 -1.07793 11.15919 - H -10.30367 -1.45169 13.27258 - H -9.69110 -3.84432 13.04815 - H -9.50810 -3.39394 8.78699 - H -10.51717 -0.03594 11.25693 - O -10.14294 -0.84835 8.78246 - H -9.95755 -1.37422 8.00096 - C -9.18777 -5.22885 10.76996 - H -8.57391 -5.36014 9.90340 - H -8.64883 -5.54212 11.63963 - H -10.07624 -5.81661 10.66999 - C 6.57007 -6.86203 -11.86676 - C 6.45321 -8.12608 -12.45709 - C 5.69795 -9.11735 -11.83613 - C 5.05537 -8.84998 -10.62138 - Si 5.17161 -7.59286 -10.03428 - XX 5.93100 -6.59610 -10.65859 - H 7.15593 -6.09317 -12.34840 - H 6.94892 -8.33233 -13.39417 - H 4.46955 -9.61885 -10.13973 - H 6.02118 -5.62095 -10.20318 - O 4.54738 -7.33311 -8.85424 - H 4.07347 -8.11586 -8.56391 - C 5.57193 -10.48069 -12.47287 - H 4.62761 -10.91058 -12.21126 - H 5.63787 -10.38506 -13.53651 - H 6.36090 -11.11254 -12.12193 - C -3.69618 6.50981 12.80891 - C -3.04258 6.46442 11.57167 - C -1.87608 7.19824 11.37322 - C -1.35676 7.98149 12.41088 - Si -2.00680 8.02664 13.64133 - XX -3.17972 7.28881 13.84096 - H -4.60103 5.94060 12.96282 - H -3.44319 5.86018 10.77119 - H -0.45192 8.55071 12.25695 - H -3.68393 7.32384 14.79544 - O -1.50232 8.78753 14.64937 - H -0.70187 9.22500 14.35022 - C -1.17112 7.14927 10.03875 - H -0.12091 7.29329 10.18468 - H -1.34033 6.19718 9.58075 - H -1.55254 7.92267 9.40534 - C 11.04763 -10.13640 -1.61678 - C 12.33133 -9.84723 -2.09484 - C 13.07144 -8.81602 -1.52262 - C 12.53187 -8.06829 -0.46914 - Si 11.25520 -8.35586 0.00626 - XX 10.51100 -9.39272 -0.56908 - H 10.47361 -10.93625 -2.06068 - H 12.74753 -10.42405 -2.90750 - H 13.10592 -7.26837 -0.02526 - H 9.52069 -9.61579 -0.20031 - O 10.73105 -7.62950 1.02963 - H 11.36468 -6.96367 1.30674 - C 14.45593 -8.50414 -2.03821 - H 15.05343 -8.11272 -1.24149 - H 14.90601 -9.39865 -2.41522 - H 14.38951 -7.78007 -2.82314 - C -2.08006 -14.69452 6.05373 - C -1.44475 -13.44909 5.98074 - C -2.12271 -12.29770 6.37227 - C -3.43969 -12.38541 6.83899 - Si -4.07151 -13.62401 6.91160 - XX -3.38990 -14.78177 6.51792 - H -1.55416 -15.58761 5.75003 - H -0.42881 -13.38144 5.62069 - H -3.96558 -11.49232 7.14270 - H -3.88000 -15.74247 6.57424 - O -5.35089 -13.70922 7.36498 - H -5.66916 -12.83226 7.59133 - C -1.43752 -10.95446 6.29352 - H -1.82493 -10.31112 7.05576 - H -0.38473 -11.08216 6.43575 - H -1.61731 -10.51809 5.33322 - C -8.92851 8.36650 7.55118 - C -9.12452 8.82111 8.86073 - C -8.40794 9.91818 9.33143 - C -7.49143 10.56671 8.49516 - Si -7.29650 10.11459 7.19280 - XX -8.01696 9.01151 6.71942 - H -9.48438 7.51550 7.18608 - H -9.83158 8.32080 9.50588 - H -6.93558 11.41766 8.86026 - H -7.86577 8.66083 5.70919 - O -6.40615 10.74459 6.38037 - H -6.00091 11.47424 6.85471 - C -8.61934 10.40849 10.74384 - H -8.44481 11.46336 10.78511 - H -9.62442 10.20114 11.04671 - H -7.93860 9.90838 11.40062 - C -8.48226 -11.36055 2.42978 - C -8.66335 -12.74087 2.57777 - C -8.67257 -13.30952 3.84866 - C -8.50071 -12.50095 4.97857 - Si -8.32061 -11.12821 4.83139 - XX -8.31135 -10.55635 3.55355 - H -8.47510 -10.91947 1.44397 - H -8.79594 -13.36463 1.70613 - H -8.50787 -12.94205 5.96437 - H -8.17159 -9.49153 3.43938 - O -8.15365 -10.34273 5.92899 - H -8.18545 -10.88658 6.71940 - C -8.86792 -14.79832 4.00828 - H -9.35447 -14.99628 4.94047 - H -9.47166 -15.16691 3.20546 - H -7.91601 -15.28669 3.99204 - C 6.27595 13.47994 -8.05994 - C 6.20739 12.20828 -7.47845 - C 5.18479 11.90641 -6.58301 - C 4.22510 12.87459 -6.26419 - Si 4.29331 14.13929 -6.84253 - XX 5.32150 14.44287 -7.74288 - H 7.06913 13.71406 -8.75451 - H 6.94775 11.46137 -7.72438 - H 3.43189 12.64047 -5.56964 - H 5.37440 15.42387 -8.19148 - O 3.36104 15.07981 -6.53284 - H 2.73235 14.71314 -5.90684 - C 5.11083 10.53484 -5.95580 - H 4.08936 10.29103 -5.75077 - H 5.52180 9.81201 -6.62927 - H 5.66896 10.52955 -5.04288 - C 1.67686 11.30920 -9.46755 - C 2.92400 11.86053 -9.78483 - C 3.60960 11.42648 -10.91630 - C 3.05177 10.43869 -11.73673 - Si 1.81145 9.89037 -11.42118 - XX 1.12204 10.32675 -10.28352 - H 1.14511 11.64589 -8.58995 - H 3.35434 12.62256 -9.15198 - H 3.58353 10.10202 -12.61436 - H 0.16000 9.90145 -10.03878 - O 1.26960 8.93080 -12.21815 - H 1.86492 8.74794 -12.94870 - C 4.95474 12.02116 -11.25850 - H 5.09226 12.00508 -12.31949 - H 4.99753 13.03138 -10.90855 - H 5.72752 11.44831 -10.78996 - C -12.06889 10.12456 2.97009 - C -12.95778 10.19062 1.89048 - C -13.63445 9.04698 1.47481 - C -13.42597 7.83094 2.13646 - Si -12.54198 7.76525 3.21016 - XX -11.86154 8.91516 3.62817 - H -11.54405 11.01167 3.29247 - H -13.11857 11.12864 1.38005 - H -13.95082 6.94385 1.81406 - H -11.17583 8.86419 4.46099 - O -12.33943 6.58396 3.85293 - H -12.87753 5.90151 3.44515 - C -14.59314 9.11822 0.31036 - H -15.36672 8.39049 0.44026 - H -15.02675 10.09541 0.26460 - H -14.06534 8.91927 -0.59889 - C -11.67587 -9.07694 8.79492 - C -12.19777 -9.97404 7.85533 - C -11.76841 -9.92407 6.53176 - C -10.81477 -8.97672 6.14053 - Si -10.29574 -8.08454 7.07498 - XX -10.72740 -8.13471 8.40583 - H -12.00892 -9.11570 9.82154 - H -12.93345 -10.70486 8.15715 - H -10.48172 -8.93793 5.11391 - H -10.32480 -7.44266 9.13064 - O -9.36933 -7.16422 6.69492 - H -9.18506 -7.26382 5.75805 - C -12.33131 -10.89166 5.51835 - H -11.59636 -11.08768 4.76589 - H -12.59459 -11.80656 6.00676 - H -13.20187 -10.46632 5.06442 - C 11.92320 3.40836 -8.62086 - C 10.77512 3.47349 -9.41938 - C 10.55277 4.58363 -10.22981 - C 11.47734 5.63478 -10.24615 - Si 12.61915 5.56999 -9.45199 - XX 12.84276 4.45378 -8.63712 - H 12.09560 2.54721 -7.99226 - H 10.06187 2.66262 -9.40680 - H 11.30491 6.49588 -10.87475 - H 13.72843 4.40353 -8.02110 - O 13.51735 6.59110 -9.46785 - H 13.21661 7.27225 -10.07381 - C 9.31442 4.65386 -11.09105 - H 9.52366 5.22642 -11.97044 - H 9.01848 3.66464 -11.37151 - H 8.52371 5.12045 -10.54146 - C -4.20497 -13.19768 -10.68624 - C -4.10858 -12.54644 -11.92179 - C -4.02950 -11.15723 -11.97232 - C -4.04637 -10.41167 -10.78750 - Si -4.14224 -11.05933 -9.55868 - XX -4.22175 -12.45615 -9.50784 - H -4.26630 -14.27522 -10.64713 - H -4.09556 -13.12162 -12.83585 - H -3.98503 -9.33409 -10.82663 - H -4.29612 -12.95851 -8.55471 - O -4.15864 -10.33506 -8.40769 - H -4.09683 -9.40021 -8.61709 - C -3.92557 -10.45488 -13.30490 - H -3.37539 -9.54476 -13.18654 - H -3.42052 -11.08855 -14.00372 - H -4.90707 -10.23343 -13.66899 - C 9.20686 -10.81504 7.00633 - C 9.43202 -9.52249 6.51779 - C 10.04478 -8.56933 7.32690 - C 10.43578 -8.90348 8.62897 - Si 10.21187 -10.18896 9.11483 - XX 9.59574 -11.14740 8.30135 - H 8.73157 -11.55436 6.37874 - H 9.13037 -9.26474 5.51332 - H 10.91111 -8.16416 9.25659 - H 9.42204 -12.14448 8.67825 - O 10.59170 -10.51356 10.37971 - H 10.99506 -9.74975 10.79861 - C 10.28763 -7.17524 6.79995 - H 11.15943 -6.76493 7.26525 - H 10.43372 -7.21477 5.74075 - H 9.44176 -6.55814 7.02057 - C 11.65404 1.96763 9.47772 - C 11.32061 0.78208 10.14353 - C 12.24634 -0.25474 10.22488 - C 13.51065 -0.11170 9.64085 - Si 13.84227 1.06736 8.97871 - XX 12.91148 2.10994 8.89684 - H 10.93598 2.77188 9.41461 - H 10.34526 0.67175 10.59404 - H 14.22872 -0.91593 9.70397 - H 13.16873 3.02451 8.38324 - O 15.07041 1.20632 8.41141 - H 15.58237 0.40736 8.55698 - C 11.88670 -1.53346 10.94300 - H 12.77009 -1.96727 11.36285 - H 11.18832 -1.31909 11.72479 - H 11.44688 -2.21999 10.25013 - C 11.10694 13.85346 -4.43811 - C 9.89637 14.54114 -4.58514 - C 8.79024 14.17428 -3.82327 - C 8.88855 13.11767 -2.91012 - Si 10.09248 12.43372 -2.76384 - XX 11.20477 12.80254 -3.52986 - H 11.96491 14.13802 -5.02906 - H 9.82053 15.35626 -5.28960 - H 8.03055 12.83307 -2.31913 - H 12.13855 12.27206 -3.41642 - O 10.18800 11.40731 -1.87681 - H 9.34348 11.28483 -1.43705 - C 7.48461 14.91602 -3.98190 - H 6.95135 14.90179 -3.05439 - H 7.68194 15.92899 -4.26436 - H 6.89533 14.44284 -4.73938 - C 8.98794 -9.26970 -10.69041 - C 8.48314 -8.90049 -9.43787 - C 8.65489 -9.74247 -8.34232 - C 9.33238 -10.95826 -8.49330 - Si 9.83439 -11.32544 -9.73899 - XX 9.66176 -10.47890 -10.84062 - H 8.85471 -8.61660 -11.54022 - H 7.96054 -7.96260 -9.32138 - H 9.46561 -11.61136 -7.64353 - H 10.05116 -10.76371 -11.80686 - O 10.49255 -12.50652 -9.88569 - H 10.52339 -12.96258 -9.04149 - C 8.11044 -9.34425 -6.99139 - H 8.72411 -9.76373 -6.22171 - H 8.11150 -8.27760 -6.90669 - H 7.10989 -9.70923 -6.88832 - C 11.88049 -13.36820 3.39234 - C 13.11500 -13.12675 2.77775 - C 13.35065 -11.91003 2.14317 - C 12.35303 -10.92808 2.11970 - Si 11.12531 -11.16822 2.73091 - XX 10.88832 -12.39161 3.36898 - H 11.69775 -14.31201 3.88454 - H 13.88457 -13.88426 2.79588 - H 12.53579 -9.98430 1.62748 - H 9.93599 -12.57786 3.84306 - O 10.15621 -10.21435 2.70809 - H 10.47744 -9.44318 2.23517 - C 14.68209 -11.64961 1.48032 - H 14.90023 -10.60269 1.51718 - H 15.44834 -12.19183 1.99389 - H 14.64129 -11.96969 0.46012 - C -12.32820 6.10942 9.42030 - C -11.79402 4.98042 10.05277 - C -11.16265 5.10739 11.28722 - C -11.06200 6.36404 11.89601 - Si -11.59325 7.48684 11.26698 - XX -12.22808 7.35928 10.02574 - H -12.81789 6.01093 8.46272 - H -11.87167 4.01099 9.58313 - H -10.57227 6.46255 12.85352 - H -12.64018 8.23021 9.53784 - O -11.49548 8.70762 11.85837 - H -11.03613 8.62107 12.69688 - C -10.58652 3.88968 11.96938 - H -10.62585 4.02314 13.03034 - H -11.15583 3.02555 11.69723 - H -9.56959 3.75750 11.66402 - C 12.24596 -8.32611 -8.22912 - C 11.57060 -7.19481 -8.70251 - C 12.28186 -6.03916 -9.01440 - C 13.67238 -6.00848 -8.85461 - Si 14.34400 -7.13361 -8.38378 - XX 13.62893 -8.29565 -8.07018 - H 11.69423 -9.22251 -7.98720 - H 10.49795 -7.21848 -8.82579 - H 14.22410 -5.11210 -9.09651 - H 14.14988 -9.16832 -7.70498 - O 15.69476 -7.10379 -8.22855 - H 16.02742 -6.24079 -8.48578 - C 11.55348 -4.81899 -9.52499 - H 12.19813 -4.26460 -10.17461 - H 10.68078 -5.12402 -10.06381 - H 11.26534 -4.20370 -8.69835 - C 8.98524 -6.10095 10.88118 - C 9.37199 -4.94700 11.57315 - C 10.09117 -5.05531 12.76042 - C 10.42751 -6.31824 13.26230 - Si 10.04288 -7.46588 12.57415 - XX 9.31978 -7.35701 11.38034 - H 8.42740 -6.01692 9.96025 - H 9.11251 -3.97274 11.18594 - H 10.98538 -6.40227 14.18328 - H 9.02142 -8.24720 10.84656 - O 10.36965 -8.69271 13.06170 - H 10.86076 -8.59125 13.88026 - C 10.50835 -3.81071 13.50673 - H 11.42034 -3.99954 14.03346 - H 10.65687 -3.01092 12.81159 - H 9.74327 -3.53964 14.20395 - C -10.29654 -10.22488 -9.97964 - C -10.15167 -11.59201 -9.71510 - C -8.91896 -12.21100 -9.90463 - C -7.82433 -11.46622 -10.35972 - Si -7.96842 -10.10658 -10.62279 - XX -9.20788 -9.48413 -10.43227 - H -11.25272 -9.74481 -9.83263 - H -10.99610 -12.16656 -9.36403 - H -6.86815 -11.94631 -10.50672 - H -9.31963 -8.42948 -10.63632 - O -6.90505 -9.38307 -11.06489 - H -6.13815 -9.95546 -11.14129 - C -8.76270 -13.68553 -9.61932 - H -7.75847 -13.88408 -9.30778 - H -9.44036 -13.97229 -8.84256 - H -8.97849 -14.24506 -10.50545 - C -9.39214 -12.84509 10.03559 - C -9.71537 -11.99266 11.09806 - C -8.94065 -10.86217 11.34408 - C -7.83849 -10.57795 10.52896 - Si -7.51704 -11.42575 9.47231 - XX -8.29595 -12.56244 9.22489 - H -9.99306 -13.72193 9.84476 - H -10.56563 -12.21193 11.72690 - H -7.23755 -9.70109 10.71978 - H -8.04662 -13.22003 8.40525 - O -6.44639 -11.14964 8.68045 - H -6.02440 -10.34223 8.98312 - C -9.28924 -9.94276 12.49002 - H -8.99004 -8.94394 12.24965 - H -10.34556 -9.96779 12.65880 - H -8.77916 -10.26496 13.37374 - C -6.71642 12.43681 12.76762 - C -6.04871 12.41376 11.53731 - C -4.96980 11.55457 11.34669 - C -4.55265 10.71364 12.38538 - Si -5.21671 10.73654 13.60893 - XX -6.30157 11.60044 13.80066 - H -7.55327 13.10326 12.91545 - H -6.37053 13.06247 10.73603 - H -3.71577 10.04719 12.23755 - H -6.81665 11.61818 14.74975 - O -4.81150 9.91965 14.61794 - H -4.06198 9.39640 14.32457 - C -4.24963 11.52975 10.01977 - H -3.85292 10.55104 9.84751 - H -4.93520 11.77954 9.23710 - H -3.45045 12.24109 10.03430 - C -10.85392 -12.99372 -2.78794 - C -10.21338 -13.92914 -3.60934 - C -10.37640 -13.86971 -4.99084 - C -11.18089 -12.87448 -5.55855 - Si -11.81795 -11.94416 -4.74166 - XX -11.65404 -12.00386 -3.35257 - H -10.72746 -13.03985 -1.71642 - H -9.59276 -14.69688 -3.17142 - H -11.30739 -12.82835 -6.63013 - H -12.14818 -11.28225 -2.71894 - O -12.59944 -10.97737 -5.29312 - H -12.60541 -11.07675 -6.24795 - C -9.68553 -14.87866 -5.87676 - H -9.47056 -14.43245 -6.82525 - H -8.77269 -15.19267 -5.41519 - H -10.32379 -15.72578 -6.01763 - C 9.82181 5.34170 11.35239 - C 10.52097 4.25193 11.88494 - C 11.69031 4.46247 12.61086 - C 12.16692 5.76399 12.80819 - Si 11.47159 6.84778 12.27853 - XX 10.29582 6.63615 11.54860 - H 8.91479 5.17835 10.78930 - H 10.15329 3.24790 11.73274 - H 13.07395 5.92732 13.37123 - H 9.75646 7.47685 11.13777 - O 11.93458 8.11207 12.47022 - H 12.74333 8.08180 12.98655 - C 12.44439 3.28712 13.18526 - H 12.94798 3.58908 14.07972 - H 11.75729 2.49870 13.41164 - H 13.16227 2.94061 12.47144 - C -13.54648 12.36520 6.34988 - C -14.11940 11.09750 6.50676 - C -13.32004 10.00951 6.84725 - C -11.94331 10.18327 7.03270 - Si -11.37350 11.44405 6.87669 - XX -12.17720 12.53806 6.53433 - H -14.16650 13.20914 6.08580 - H -15.18144 10.96344 6.36369 - H -11.32324 9.33940 7.29680 - H -11.73519 13.51601 6.41332 - O -10.03611 11.61288 7.05685 - H -9.63533 10.77106 7.28555 - C -13.93803 8.64217 7.01646 - H -13.37629 8.08343 7.73563 - H -14.94752 8.74647 7.35533 - H -13.92803 8.12770 6.07833 - C 10.39058 9.66478 -9.88481 - C 9.35618 8.80753 -10.27867 - C 9.00218 8.71496 -11.62207 - C 9.68068 9.47907 -12.57902 - Si 10.70943 10.33161 -12.18729 - XX 11.06542 10.42478 -10.83652 - H 10.66515 9.73658 -8.84282 - H 8.83277 8.21805 -9.54047 - H 9.40611 9.40726 -13.62107 - H 11.86339 11.08608 -10.53267 - O 11.36852 11.07393 -13.11687 - H 11.00462 10.89384 -13.98674 - C 7.88652 7.79036 -12.04690 - H 8.07239 7.44019 -13.04074 - H 7.83997 6.95668 -11.37785 - H 6.95656 8.31913 -12.02314 - C 7.50876 13.75031 10.12910 - C 8.15515 14.20541 11.28456 - C 8.29501 13.36079 12.38259 - C 7.78920 12.05635 12.33119 - Si 7.14634 11.60376 11.18206 - XX 7.00571 12.45299 10.07796 - H 7.40032 14.40552 9.27746 - H 8.54534 15.21167 11.32422 - H 7.89766 11.40119 13.18289 - H 6.50705 12.10189 9.18663 - O 6.65496 10.33657 11.13210 - H 6.83317 9.89141 11.96374 - C 8.99218 13.85162 13.62882 - H 9.46622 13.02784 14.12032 - H 9.72939 14.57977 13.36178 - H 8.27504 14.29519 14.28749 - C 14.32030 11.77539 -8.95573 - C 14.67114 10.79423 -8.02073 - C 13.83805 10.53760 -6.93503 - C 12.64954 11.26070 -6.77840 - Si 12.30063 12.23650 -7.70831 - XX 13.13825 12.49461 -8.79998 - H 14.96651 11.97444 -9.79785 - H 15.58800 10.23642 -8.14155 - H 12.00332 11.06165 -5.93628 - H 12.86760 13.25152 -9.52129 - O 11.14610 12.93893 -7.55617 - H 10.69277 12.64165 -6.76390 - C 14.21644 9.47935 -5.92655 - H 13.32922 9.05035 -5.50973 - H 14.78925 8.71525 -6.40920 - H 14.79897 9.92253 -5.14608 - C -9.95511 9.03486 -12.01981 - C -9.90897 10.40466 -12.30530 - C -11.09018 11.13463 -12.40769 - C -12.32404 10.49881 -12.22517 - Si -12.36992 9.13650 -11.94125 - XX -11.18226 8.40245 -11.83825 - H -9.03888 8.46863 -11.94039 - H -8.95714 10.89516 -12.44611 - H -13.24028 11.06502 -12.30459 - H -11.21784 7.34577 -11.61801 - O -13.56851 8.51885 -11.76392 - H -14.27662 9.15879 -11.86720 - C -11.04041 12.61207 -12.71563 - H -11.88078 13.09855 -12.26616 - H -10.13585 13.02783 -12.32351 - H -11.06940 12.75668 -13.77539 - C 12.25406 13.28263 9.47645 - C 11.16910 12.40549 9.59278 - C 11.36191 11.12289 10.09916 - C 12.64078 10.71040 10.49204 - Si 13.71979 11.58273 10.37639 - XX 13.52597 12.87239 9.86721 - H 12.10448 14.27747 9.08365 - H 10.18257 12.72369 9.28967 - H 12.79037 9.71555 10.88484 - H 14.36294 13.54900 9.77750 - O 14.96209 11.18203 10.75805 - H 14.92179 10.27900 11.08131 - C 10.19177 10.17687 10.22459 - H 10.35778 9.51103 11.04553 - H 9.29652 10.73754 10.39553 - H 10.09166 9.61170 9.32155 - C -13.46371 -9.55060 -14.69307 - C -13.56015 -10.66741 -13.85435 - C -13.42708 -10.51694 -12.47657 - C -13.19679 -9.24879 -11.92994 - Si -13.10085 -8.13813 -12.76409 - XX -13.23468 -8.28936 -14.14945 - H -13.56697 -9.66737 -15.76178 - H -13.73780 -11.64570 -14.27599 - H -13.09355 -9.13205 -10.86124 - H -13.16029 -7.42782 -14.79647 - O -12.87718 -6.90621 -12.23308 - H -12.81061 -6.97678 -11.27801 - C -13.53113 -11.72146 -11.57192 - H -13.92198 -11.42150 -10.62210 - H -14.18433 -12.44435 -12.01424 - H -12.56074 -12.15211 -11.43838 diff --git a/run.log b/run.log index 08780f9..fc01af0 100644 --- a/run.log +++ b/run.log @@ -2,10 +2,10 @@ ############# Welcome to DICEPLAYER version 1.0 ############# ########################################################################################## -Your python version is 3.8.12 (default, Oct 7 2021, 05:40:48) -[GCC 11.1.0] +Your python version is 3.6.9 (default, Jan 26 2021, 15:33:00) +[GCC 8.4.0] -Program started on Sunday, 24 Oct 2021 at 00:46:13 +Program started on Friday, 05 Nov 2021 at 04:36:09 Environment variables: OMP_STACKSIZE = Not set @@ -21,9 +21,9 @@ ghosts = no lps = no maxcyc = 3 maxstep = 0.3 -nprocs = 2 +nprocs = 4 opt = no -qmprog = g09 +qmprog = g16 readhessian = no switchcyc = 3 tol_factor = 1.2 @@ -35,9 +35,10 @@ vdwforces = no combrule = * dens = 0.75 +init = yes isave = 1000 ljname = phb.pot -ncores = 1 +ncores = 3 nmol = 1 100 nstep = 40000 60000 50000 outname = phb @@ -45,6 +46,7 @@ press = 1.0 progname = dice temp = 300.0 title = Diceplayer run +upbuf = 360 ------------------------------------------------------------------------------------------ GAUSSIAN variables being used in this run: @@ -53,9 +55,15 @@ title = Diceplayer run chgmult = 0 1 level = MP2/aug-cc-pVTZ pop = chelpg -qmprog = g09 +qmprog = g16 +========================================================================================== + +Program dice found at /usr/local/bin/dice +Program g16 found at /usr/local/g16/g16 +Program formchk found at /usr/local/g16/formchk + ========================================================================================== Potential parameters from file phb.pot: ------------------------------------------------------------------------------------------ @@ -123,7 +131,7 @@ Lbl AN X Y Z Charge Epsilon Sigma Mass ========================================================================================== -Molecule type 1: +Molecule type 1 - PHENOL: Center of mass = ( -0.0000 , 0.0000 , 0.0000 ) Moments of inertia = 3.144054E+02 2.801666E+03 3.027366E+03 @@ -149,7 +157,7 @@ Molecule type 1: Dipole moment = ( 9.8432 , 0.6168 , 0.8120 ) Total = 9.8959 Debye -Molecule type 2: +Molecule type 2 - PLACEHOLDER: Center of mass = ( 1.6067 , -1.0929 , 0.0026 ) Moments of inertia = 1.205279E+02 2.859254E+02 4.033761E+02 @@ -166,12 +174,65 @@ Molecule type 2: New values: Center of mass = ( 0.0000 , -0.0000 , 0.0000 ) Moments of inertia = 1.205279E+02 2.859254E+02 4.033761E+02 - Major principal axis = ( 1.000000 , -0.000000 , 0.000000 ) - Inter principal axis = ( 0.000000 , 1.000000 , -0.000000 ) - Minor principal axis = ( -0.000000 , 0.000000 , 1.000000 ) + Major principal axis = ( -1.000000 , 0.000000 , 0.000000 ) + Inter principal axis = ( 0.000000 , 1.000000 , 0.000000 ) + Minor principal axis = ( 0.000000 , 0.000000 , 1.000000 ) Characteristic lengths = ( 5.67 , 5.13 , 1.51 ) Total mass = 112.20 au Total charge = -0.0000 e Dipole moment = ( 1.7575 , 1.5369 , -0.0000 ) Total = 2.3347 Debye ========================================================================================== + +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 + +------------------------------------------------------------------------------------------ + 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 + +------------------------------------------------------------------------------------------ + 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 diff --git a/run.log.backup b/run.log.backup index cd56ae8..9659e04 100644 --- a/run.log.backup +++ b/run.log.backup @@ -2,10 +2,10 @@ ############# Welcome to DICEPLAYER version 1.0 ############# ########################################################################################## -Your python version is 3.8.12 (default, Oct 7 2021, 05:40:48) -[GCC 11.1.0] +Your python version is 3.6.9 (default, Jan 26 2021, 15:33:00) +[GCC 8.4.0] -Program started on Sunday, 24 Oct 2021 at 00:44:02 +Program started on Friday, 05 Nov 2021 at 04:35:58 Environment variables: OMP_STACKSIZE = Not set @@ -21,9 +21,9 @@ ghosts = no lps = no maxcyc = 3 maxstep = 0.3 -nprocs = 2 +nprocs = 4 opt = no -qmprog = g09 +qmprog = g16 readhessian = no switchcyc = 3 tol_factor = 1.2 @@ -35,9 +35,10 @@ vdwforces = no combrule = * dens = 0.75 +init = yes isave = 1000 ljname = phb.pot -ncores = 1 +ncores = 3 nmol = 1 100 nstep = 40000 60000 50000 outname = phb @@ -45,6 +46,7 @@ press = 1.0 progname = dice temp = 300.0 title = Diceplayer run +upbuf = 360 ------------------------------------------------------------------------------------------ GAUSSIAN variables being used in this run: @@ -53,9 +55,15 @@ title = Diceplayer run chgmult = 0 1 level = MP2/aug-cc-pVTZ pop = chelpg -qmprog = g09 +qmprog = g16 +========================================================================================== + +Program dice found at /usr/local/bin/dice +Program g16 found at /usr/local/g16/g16 +Program formchk found at /usr/local/g16/formchk + ========================================================================================== Potential parameters from file phb.pot: ------------------------------------------------------------------------------------------ @@ -123,7 +131,7 @@ Lbl AN X Y Z Charge Epsilon Sigma Mass ========================================================================================== -Molecule type 1: +Molecule type 1 - PHENOL: Center of mass = ( -0.0000 , 0.0000 , 0.0000 ) Moments of inertia = 3.144054E+02 2.801666E+03 3.027366E+03 @@ -138,18 +146,18 @@ Molecule type 1: Translating and rotating molecule to standard orientation... Done New values: - Center of mass = ( -0.0000 , 0.0000 , 0.0000 ) + Center of mass = ( -0.0000 , -0.0000 , -0.0000 ) Moments of inertia = 3.144054E+02 2.801666E+03 3.027366E+03 Major principal axis = ( 1.000000 , 0.000000 , 0.000000 ) Inter principal axis = ( -0.000000 , 1.000000 , -0.000000 ) - Minor principal axis = ( -0.000000 , 0.000000 , 1.000000 ) + Minor principal axis = ( 0.000000 , 0.000000 , 1.000000 ) Characteristic lengths = ( 11.97 , 5.27 , 2.99 ) Total mass = 226.28 au Total charge = -0.0000 e Dipole moment = ( 9.8432 , 0.6168 , 0.8120 ) Total = 9.8959 Debye -Molecule type 2: +Molecule type 2 - PLACEHOLDER: Center of mass = ( 1.6067 , -1.0929 , 0.0026 ) Moments of inertia = 1.205279E+02 2.859254E+02 4.033761E+02 @@ -164,14 +172,21 @@ Molecule type 2: Translating and rotating molecule to standard orientation... Done New values: - Center of mass = ( 1.6067 , -1.0929 , 0.0026 ) - Moments of inertia = 1.561638E+02 6.739391E+02 8.270247E+02 - Major principal axis = ( 0.899747 , -0.436411 , 0.000541 ) - Inter principal axis = ( 0.436411 , 0.899747 , -0.001219 ) - Minor principal axis = ( 0.000045 , 0.001333 , 0.999999 ) - Characteristic lengths = ( 5.67 , 5.05 , 1.51 ) + Center of mass = ( 0.0000 , -0.0000 , 0.0000 ) + Moments of inertia = 1.205279E+02 2.859254E+02 4.033761E+02 + Major principal axis = ( -1.000000 , 0.000000 , 0.000000 ) + Inter principal axis = ( 0.000000 , 1.000000 , 0.000000 ) + Minor principal axis = ( 0.000000 , 0.000000 , 1.000000 ) + Characteristic lengths = ( 5.67 , 5.13 , 1.51 ) Total mass = 112.20 au Total charge = -0.0000 e - Dipole moment = ( 1.8148 , 1.4689 , -0.0016 ) Total = 2.3347 Debye + Dipole moment = ( 1.7575 , 1.5369 , -0.0000 ) Total = 2.3347 Debye ========================================================================================== + +Starting the iterative process. + +------------------------------------------------------------------------------------------ + Step # 1 +------------------------------------------------------------------------------------------ +