Implements Better Tests and Logging
This commit is contained in:
31
.github/workflows/python-tests.yml
vendored
Normal file
31
.github/workflows/python-tests.yml
vendored
Normal file
@@ -0,0 +1,31 @@
|
||||
# This workflow will install Python dependencies, run tests and lint with a single version of Python
|
||||
# For more information see: https://docs.github.com/en/actions/automating-builds-and-tests/building-and-testing-python
|
||||
|
||||
name: Python application
|
||||
|
||||
on:
|
||||
push:
|
||||
branches: [ "main", "develop" ]
|
||||
|
||||
permissions:
|
||||
contents: read
|
||||
|
||||
jobs:
|
||||
|
||||
run-unitest:
|
||||
|
||||
runs-on: ubuntu-latest
|
||||
|
||||
steps:
|
||||
- uses: actions/checkout@v2
|
||||
- name: Set up Python 3.8
|
||||
uses: actions/setup-python@v3
|
||||
with:
|
||||
python-version: "3.8"
|
||||
- name: Install dependencies
|
||||
run: |
|
||||
python -m pip install --upgrade pip pipenv
|
||||
if [ -f Pipfile ]; then pipenv install; fi
|
||||
- name: Test with unittest
|
||||
run: |
|
||||
pipenv run python -m unittest
|
||||
2
.gitignore
vendored
2
.gitignore
vendored
@@ -1,6 +1,8 @@
|
||||
*.log
|
||||
*.log.backup
|
||||
|
||||
!gaussian_output_example.log
|
||||
|
||||
*.pyc
|
||||
|
||||
.idea/
|
||||
|
||||
@@ -69,7 +69,7 @@ def main():
|
||||
except IOError:
|
||||
raise RuntimeError('Invalid or Missing Config File.')
|
||||
|
||||
Log.make_header(__VERSION, data.get('crystal_pol'))
|
||||
Log.make_header(__VERSION, config.to_dict())
|
||||
|
||||
pol = Polarization(args.infile, args.outfile, config)
|
||||
pol.run()
|
||||
|
||||
@@ -81,9 +81,6 @@ class Gaussian:
|
||||
|
||||
with open(file, 'w+') as fh:
|
||||
|
||||
chk_path = file.with_suffix('.chk')
|
||||
fh.write(f"%Chk={chk_path}\n")
|
||||
|
||||
fh.write(f"%Mem={self.config.mem}Gb\n")
|
||||
|
||||
fh.write(f"%Nprocs={self.config.n_procs}\n")
|
||||
@@ -120,13 +117,13 @@ class Gaussian:
|
||||
fh.seek(0)
|
||||
return fh.read()
|
||||
|
||||
def make_gaussian_charges(self, fh: TextIO, crystal: Crystal) -> None:
|
||||
@staticmethod
|
||||
def make_gaussian_charges(fh: TextIO, crystal: Crystal) -> None:
|
||||
|
||||
for index_cell, cell in enumerate(crystal):
|
||||
for index_mol, molecule in enumerate(cell):
|
||||
if (index_cell == 0 and index_mol != 0) or (index_cell != 0):
|
||||
for atom in molecule:
|
||||
symbol = atom_symbol[atom.na]
|
||||
fh.write(
|
||||
f"{float(atom.rx):>10.5f} "
|
||||
f"{float(atom.ry):>10.5f} "
|
||||
@@ -134,8 +131,6 @@ class Gaussian:
|
||||
f"{float(atom.chg):>10.5f}\n"
|
||||
)
|
||||
|
||||
fh.write("\n")
|
||||
|
||||
def read_charges_from_gaussian_output(self, cycle, number_of_charges: int) -> List[float]:
|
||||
step_dir = Path(
|
||||
self.config.simulation_dir,
|
||||
@@ -156,4 +151,4 @@ class Gaussian:
|
||||
|
||||
lines = lines[3:] # Consume 3 more lines
|
||||
|
||||
return list(map(lambda x: float(x.split()[2]), lines[:number_of_charges]))
|
||||
return list(map(lambda x: float(x.split()[2]), lines[:number_of_charges]))
|
||||
|
||||
@@ -33,7 +33,7 @@ class Polarization:
|
||||
|
||||
cycle = 1
|
||||
max_charge_diff = sys.float_info.max
|
||||
while max_charge_diff > self.config.charge_tolerance:
|
||||
while max_charge_diff >= self.config.charge_tolerance:
|
||||
|
||||
max_charge_diff, charge_diff = self.update_crystal_charges(
|
||||
self.gaussian.run(cycle, self.crystal),
|
||||
@@ -41,7 +41,7 @@ class Polarization:
|
||||
|
||||
Log.make_run(
|
||||
cycle,
|
||||
max_charge_diff,
|
||||
max_charge_diff if cycle != 1 else 0,
|
||||
charge_diff,
|
||||
self.crystal
|
||||
)
|
||||
|
||||
@@ -1,9 +1,8 @@
|
||||
from dataclasses import dataclass, field, fields
|
||||
from dataclasses import dataclass, field, fields, asdict
|
||||
|
||||
|
||||
@dataclass
|
||||
class Config:
|
||||
|
||||
mem: int
|
||||
level: str
|
||||
n_atoms: int
|
||||
@@ -31,13 +30,11 @@ class Config:
|
||||
f'Memory must be a integer greater than 0.'
|
||||
)
|
||||
|
||||
if self.level is None:
|
||||
raise ValueError(
|
||||
f'Invalid value for level. Level must not be none.'
|
||||
)
|
||||
|
||||
if self.n_atoms is None or self.n_atoms <= 0:
|
||||
raise ValueError(
|
||||
f'Invalid value for n_atoms: {self.mem},'
|
||||
f'Number of Atoms must be a integer greater than 0.'
|
||||
)
|
||||
|
||||
def to_dict(self):
|
||||
return asdict(self)
|
||||
|
||||
@@ -18,6 +18,7 @@ class Atom:
|
||||
ry: float,
|
||||
rz: float,
|
||||
na: int = None,
|
||||
chg: float = None,
|
||||
symbol: str = None,
|
||||
|
||||
) -> None:
|
||||
@@ -42,5 +43,5 @@ class Atom:
|
||||
self.rx = rx
|
||||
self.ry = ry
|
||||
self.rz = rz
|
||||
self.chg = None
|
||||
self.chg = chg
|
||||
self.mass = atom_mass[self.na]
|
||||
|
||||
@@ -2,4 +2,4 @@ import time
|
||||
|
||||
|
||||
def weekday_date_time():
|
||||
return time.strftime("%A, %d %b %Y at %H:%M:%S")
|
||||
return time.strftime("%A, %d %b %Y at %H:%M:%S")
|
||||
|
||||
@@ -1,45 +1,49 @@
|
||||
import sys
|
||||
|
||||
from crystalpol.shared.config import Config
|
||||
from crystalpol.shared.utils import weekday_date_time
|
||||
|
||||
import logging
|
||||
|
||||
from crystalpol.shared.utils import weekday_date_time
|
||||
import sys
|
||||
|
||||
|
||||
class Log:
|
||||
@staticmethod
|
||||
def make_header(version: str, config_dict: dict):
|
||||
logging.info(
|
||||
def make_header(version: str, config_dict: dict, logger=None):
|
||||
|
||||
if logger is None:
|
||||
logger = logging.getLogger()
|
||||
|
||||
logger.info(
|
||||
f"##########################################################################################\n"
|
||||
f"############## Welcome to CRYSTALPOL version {version} ##############\n"
|
||||
f"##########################################################################################\n"
|
||||
)
|
||||
logging.info(f"Your python version is {sys.version}\n")
|
||||
logging.info(f"Program started on {weekday_date_time()}\n")
|
||||
logger.info(f"Your python version is {sys.version}\n")
|
||||
logger.info(f"Program started on {weekday_date_time()}\n")
|
||||
|
||||
logging.info("------------------------------------------------------------------------------------------")
|
||||
logging.info(" CRYSTALPOL variables being used in this run: ")
|
||||
logging.info("------------------------------------------------------------------------------------------\n")
|
||||
logger.info("------------------------------------------------------------------------------------------")
|
||||
logger.info(" CRYSTALPOL variables being used in this run: ")
|
||||
logger.info("------------------------------------------------------------------------------------------\n")
|
||||
for key, value in config_dict.items():
|
||||
logging.info(f"\t{key} = {(key if key else 'Not set')}")
|
||||
logger.info(f"\t{key} = {(value if value else 'Not set')}")
|
||||
|
||||
logging.info("------------------------------------------------------------------------------------------")
|
||||
logging.info(f" RUN Results: ")
|
||||
logging.info("------------------------------------------------------------------------------------------\n")
|
||||
logger.info("------------------------------------------------------------------------------------------")
|
||||
logger.info(f" RUN Results: ")
|
||||
logger.info("------------------------------------------------------------------------------------------\n")
|
||||
|
||||
@staticmethod
|
||||
def make_run(cycle, max_charge_diff, charge_diff, crystal):
|
||||
logging.info(f"cycle: {cycle}")
|
||||
logging.info(f"\nMax charge diff: {max_charge_diff}")
|
||||
logging.info(f"Charge Diff: {charge_diff}\n")
|
||||
def make_run(cycle, max_charge_diff, charge_diff, crystal, logger=None):
|
||||
|
||||
logging.info("------------------------------------------------------------------------------------------")
|
||||
logging.info(f" S rx ry rz chg ")
|
||||
logging.info("------------------------------------------------------------------------------------------")
|
||||
if logger is None:
|
||||
logger = logging.getLogger()
|
||||
|
||||
logger.info(f"cycle: {cycle}")
|
||||
logger.info(f"\nMax charge diff: {max_charge_diff:.5f}")
|
||||
logger.info(f"Charge Diff: {charge_diff}\n")
|
||||
|
||||
logger.info(f"------------------------------------------------------------------------------------------")
|
||||
logger.info(f" S rx ry rz chg ")
|
||||
logger.info(f"------------------------------------------------------------------------------------------")
|
||||
for atom in crystal[0][0]:
|
||||
logging.info(f" {atom.symbol} {atom.rx} {atom.ry} {atom.rz} {atom.chg} ")
|
||||
|
||||
logging.info("\n------------------------------------------------------------------------------------------\n")
|
||||
|
||||
logger.info(
|
||||
f" {atom.symbol.rjust(2)} {float(atom.rx):.6f} {float(atom.ry):.6f} {float(atom.rz):.6f} {float(atom.chg):.6f} ")
|
||||
|
||||
logger.info("\n------------------------------------------------------------------------------------------\n")
|
||||
|
||||
@@ -12,10 +12,44 @@ class TestConfig(unittest.TestCase):
|
||||
)
|
||||
self.assertIsInstance(config, Config)
|
||||
|
||||
def test_config_raises_exception(self):
|
||||
def test_config_raises_exception_on_mem_none(self):
|
||||
with self.assertRaises(ValueError):
|
||||
Config(
|
||||
mem="1",
|
||||
mem=None,
|
||||
level="b3lyp/aug-cc-pVDZ",
|
||||
n_atoms=10
|
||||
)
|
||||
|
||||
def test_config_raises_exception_on_mem_zero_or_negative(self):
|
||||
|
||||
with self.assertRaises(ValueError):
|
||||
Config(
|
||||
mem=0,
|
||||
level="b3lyp/aug-cc-pVDZ",
|
||||
n_atoms=10
|
||||
)
|
||||
|
||||
with self.assertRaises(ValueError):
|
||||
Config(
|
||||
mem=-1,
|
||||
level="b3lyp/aug-cc-pVDZ",
|
||||
n_atoms=10
|
||||
)
|
||||
|
||||
def test_config_raises_exception_on_level_none(self):
|
||||
|
||||
with self.assertRaises(ValueError):
|
||||
Config(
|
||||
mem=1,
|
||||
level=None,
|
||||
n_atoms=10
|
||||
)
|
||||
|
||||
def test_config_raises_exception_on_n_atoms_zero(self):
|
||||
|
||||
with self.assertRaises(ValueError):
|
||||
Config(
|
||||
mem=1,
|
||||
level="b3lyp/aug-cc-pVDZ",
|
||||
n_atoms=0
|
||||
)
|
||||
|
||||
0
tests/shared/utils/__init__.py
Normal file
0
tests/shared/utils/__init__.py
Normal file
111
tests/shared/utils/test_log.py
Normal file
111
tests/shared/utils/test_log.py
Normal file
@@ -0,0 +1,111 @@
|
||||
from crystalpol.shared.system.molecule import Molecule
|
||||
from crystalpol.shared.system.crystal import Crystal
|
||||
from crystalpol.shared.system.atom import Atom
|
||||
from crystalpol.shared.config import Config
|
||||
from crystalpol.shared.utils.log import Log
|
||||
|
||||
from io import StringIO
|
||||
import logging
|
||||
|
||||
from unittest import TestCase, mock
|
||||
|
||||
|
||||
class TestLog(TestCase):
|
||||
|
||||
def setUp(self):
|
||||
|
||||
self.log_stream = StringIO()
|
||||
logging.basicConfig(
|
||||
stream=self.log_stream,
|
||||
format='%(message)s',
|
||||
level=logging.INFO
|
||||
)
|
||||
self.logger = logging.getLogger()
|
||||
|
||||
def tearDown(self):
|
||||
logging.getLogger().removeHandler(
|
||||
logging.getLogger().handlers[0]
|
||||
)
|
||||
del self.logger
|
||||
del self.log_stream
|
||||
|
||||
@mock.patch('crystalpol.shared.utils.log.sys')
|
||||
@mock.patch('crystalpol.shared.utils.log.weekday_date_time')
|
||||
def test_make_header(self, weekday_date_time_mock, sys_mock):
|
||||
weekday_date_time_mock.return_value = 'Test Day'
|
||||
sys_mock.version = 'Test Version'
|
||||
|
||||
config = Config(
|
||||
mem=1,
|
||||
level="b3lyp/aug-cc-pVDZ",
|
||||
n_atoms=10
|
||||
)
|
||||
Log.make_header('test', config.to_dict(), logger=self.logger)
|
||||
|
||||
expected_log_stream = [
|
||||
'##########################################################################################\n',
|
||||
'############## Welcome to CRYSTALPOL version test ##############\n',
|
||||
'##########################################################################################\n', '\n',
|
||||
'Your python version is Test Version\n', '\n',
|
||||
'Program started on Test Day\n', '\n',
|
||||
'------------------------------------------------------------------------------------------\n',
|
||||
' CRYSTALPOL variables being used in this run: \n',
|
||||
'------------------------------------------------------------------------------------------\n', '\n',
|
||||
'\tmem = 1\n',
|
||||
'\tlevel = b3lyp/aug-cc-pVDZ\n',
|
||||
'\tn_atoms = 10\n',
|
||||
'\tn_procs = 1\n',
|
||||
'\tpop = chelpg\n',
|
||||
'\tcomment = crystalpol\n',
|
||||
'\tmult = [0, 1]\n',
|
||||
'------------------------------------------------------------------------------------------\n',
|
||||
' RUN Results: \n',
|
||||
'------------------------------------------------------------------------------------------\n', '\n'
|
||||
]
|
||||
|
||||
self.log_stream.seek(0)
|
||||
|
||||
self.assertEqual(self.log_stream.readlines(), expected_log_stream)
|
||||
|
||||
def test_make_run(self):
|
||||
|
||||
Log.make_run(1, 0.000000, [], self.create_crystal(), logger=self.logger)
|
||||
|
||||
expected_log_stream = [
|
||||
'cycle: 1\n', '\n',
|
||||
'Max charge diff: 0.00000\n',
|
||||
'Charge Diff: []\n', '\n',
|
||||
'------------------------------------------------------------------------------------------\n',
|
||||
' S rx ry rz chg \n',
|
||||
'------------------------------------------------------------------------------------------\n',
|
||||
' H 0.000000 0.000000 0.000000 0.000000 \n', '\n',
|
||||
'------------------------------------------------------------------------------------------\n', '\n'
|
||||
]
|
||||
|
||||
self.log_stream.seek(0)
|
||||
|
||||
self.assertEqual(self.log_stream.readlines(), expected_log_stream)
|
||||
|
||||
@staticmethod
|
||||
def create_crystal():
|
||||
crystal_structure = [
|
||||
['H ']
|
||||
]
|
||||
|
||||
crystal = Crystal(crystal_structure)
|
||||
|
||||
molecule = Molecule("TESTE")
|
||||
molecule.add_atom(
|
||||
Atom(
|
||||
na=1,
|
||||
rx=0.000000,
|
||||
ry=0.000000,
|
||||
rz=0.000000,
|
||||
chg=0.000000
|
||||
)
|
||||
)
|
||||
|
||||
crystal.add_cell([molecule])
|
||||
crystal.add_cell([molecule])
|
||||
|
||||
return crystal
|
||||
0
tests/test_files/__init__.py
Normal file
0
tests/test_files/__init__.py
Normal file
827
tests/test_files/gaussian_output_example.log
Normal file
827
tests/test_files/gaussian_output_example.log
Normal file
@@ -0,0 +1,827 @@
|
||||
Entering Gaussian System, Link 0=g16-step1
|
||||
Input=simfiles/crystal-01/crystal-01.gjf
|
||||
Output=simfiles/crystal-01/crystal-01.log
|
||||
Initial command:
|
||||
/home/hideyoshi/.local/g16/l1.exe "/scratch/Gau-38148.inp" -scrdir="/scratch/"
|
||||
Entering Link 1 = /home/hideyoshi/.local/g16/l1.exe PID= 38149.
|
||||
|
||||
Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved.
|
||||
|
||||
This is part of the Gaussian(R) 16 program. It is based on
|
||||
the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
|
||||
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
|
||||
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
|
||||
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
|
||||
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
|
||||
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
|
||||
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
|
||||
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
|
||||
University), and the Gaussian 82(TM) system (copyright 1983,
|
||||
Carnegie Mellon University). Gaussian is a federally registered
|
||||
trademark of Gaussian, Inc.
|
||||
|
||||
This software contains proprietary and confidential information,
|
||||
including trade secrets, belonging to Gaussian, Inc.
|
||||
|
||||
This software is provided under written license and may be
|
||||
used, copied, transmitted, or stored only in accord with that
|
||||
written license.
|
||||
|
||||
The following legend is applicable only to US Government
|
||||
contracts under FAR:
|
||||
|
||||
RESTRICTED RIGHTS LEGEND
|
||||
|
||||
Use, reproduction and disclosure by the US Government is
|
||||
subject to restrictions as set forth in subparagraphs (a)
|
||||
and (c) of the Commercial Computer Software - Restricted
|
||||
Rights clause in FAR 52.227-19.
|
||||
|
||||
Gaussian, Inc.
|
||||
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
|
||||
|
||||
|
||||
---------------------------------------------------------------
|
||||
Warning -- This program may not be used in any manner that
|
||||
competes with the business of Gaussian, Inc. or will provide
|
||||
assistance to any competitor of Gaussian, Inc. The licensee
|
||||
of this program is prohibited from giving any competitor of
|
||||
Gaussian, Inc. access to this program. By using this program,
|
||||
the user acknowledges that Gaussian, Inc. is engaged in the
|
||||
business of creating and licensing software in the field of
|
||||
computational chemistry and represents and warrants to the
|
||||
licensee that it is not a competitor of Gaussian, Inc. and that
|
||||
it will not use this program in any manner prohibited above.
|
||||
---------------------------------------------------------------
|
||||
|
||||
|
||||
Cite this work as:
|
||||
Gaussian 16, Revision B.01,
|
||||
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
|
||||
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone,
|
||||
G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich,
|
||||
J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian,
|
||||
J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young,
|
||||
F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone,
|
||||
T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega,
|
||||
G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda,
|
||||
J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai,
|
||||
T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta,
|
||||
F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin,
|
||||
V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand,
|
||||
K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar,
|
||||
J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi,
|
||||
J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas,
|
||||
J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
|
||||
|
||||
******************************************
|
||||
Gaussian 16: EM64L-G16RevB.01 20-Dec-2017
|
||||
23-Feb-2023
|
||||
******************************************
|
||||
%Chk=simfiles/crystal-01/crystal-01.chk
|
||||
%Mem=24Gb
|
||||
%Nprocs=20
|
||||
Will use up to 20 processors via shared memory.
|
||||
------------------------------------------------------
|
||||
#P b3lyp/aug-cc-pVDZ Pop=chelpg Density=Current NoSymm
|
||||
------------------------------------------------------
|
||||
1/30=1,38=1,172=1/1;
|
||||
2/12=2,15=1,17=6,18=5,40=1/2;
|
||||
3/5=16,7=10,11=2,25=1,30=1,74=-5/1,2,3;
|
||||
4//1;
|
||||
5/5=2,38=5/2;
|
||||
6/7=2,8=2,9=2,10=2,15=8,20=3,22=-1,28=1/1,2;
|
||||
99/5=1,9=1/99;
|
||||
Leave Link 1 at Thu Feb 23 07:21:23 2023, MaxMem= 3221225472 cpu: 0.3 elap: 0.0
|
||||
(Enter /home/hideyoshi/.local/g16/l101.exe)
|
||||
------------------------
|
||||
Crystal - Cycle number 1
|
||||
------------------------
|
||||
Symbolic Z-matrix:
|
||||
Charge = 0 Multiplicity = 1
|
||||
Cl 0.52951 -1.62665 1.24734
|
||||
Cl 0.36293 -1.51155 4.37537
|
||||
N 3.70316 2.47026 1.67928
|
||||
N 3.58214 2.53111 3.90653
|
||||
C 4.1125 3.08953 2.78251
|
||||
C 5.073 4.21889 2.80434
|
||||
C 2.86041 1.45634 2.12431
|
||||
C 2.79065 1.4916 3.51764
|
||||
C 2.01966 0.58686 4.23407
|
||||
C 1.33268 -0.36792 3.53324
|
||||
C 1.40387 -0.4174 2.12743
|
||||
C 2.1713 0.49075 1.40373
|
||||
H 2.22113 0.45152 0.47623
|
||||
H 1.97054 0.6278 5.16261
|
||||
H 3.80155 2.76937 4.72069
|
||||
H 5.68239 4.10686 3.53844
|
||||
H 4.5946 5.04458 2.90832
|
||||
H 5.56563 4.23595 1.98082
|
||||
|
||||
ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
|
||||
NAtoms= 18 NQM= 18 NQMF= 0 NMMI= 0 NMMIF= 0
|
||||
NMic= 0 NMicF= 0.
|
||||
Isotopes and Nuclear Properties:
|
||||
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
||||
in nuclear magnetons)
|
||||
|
||||
Atom 1 2 3 4 5 6 7 8 9 10
|
||||
IAtWgt= 35 35 14 14 12 12 12 12 12 12
|
||||
AtmWgt= 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000
|
||||
NucSpn= 3 3 2 2 0 0 0 0 0 0
|
||||
AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
|
||||
NQMom= -8.1650000 -8.1650000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
||||
NMagM= 0.8218740 0.8218740 0.4037610 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
||||
AtZNuc= 17.0000000 17.0000000 7.0000000 7.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000
|
||||
|
||||
Atom 11 12 13 14 15 16 17 18
|
||||
IAtWgt= 12 12 1 1 1 1 1 1
|
||||
AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250
|
||||
NucSpn= 0 0 1 1 1 1 1 1
|
||||
AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
|
||||
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
||||
NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460
|
||||
AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
|
||||
Leave Link 101 at Thu Feb 23 07:21:23 2023, MaxMem= 3221225472 cpu: 1.4 elap: 0.1
|
||||
(Enter /home/hideyoshi/.local/g16/l202.exe)
|
||||
Input orientation:
|
||||
---------------------------------------------------------------------
|
||||
Center Atomic Atomic Coordinates (Angstroms)
|
||||
Number Number Type X Y Z
|
||||
---------------------------------------------------------------------
|
||||
1 17 0 0.529510 -1.626650 1.247340
|
||||
2 17 0 0.362930 -1.511550 4.375370
|
||||
3 7 0 3.703160 2.470260 1.679280
|
||||
4 7 0 3.582140 2.531110 3.906530
|
||||
5 6 0 4.112500 3.089530 2.782510
|
||||
6 6 0 5.073000 4.218890 2.804340
|
||||
7 6 0 2.860410 1.456340 2.124310
|
||||
8 6 0 2.790650 1.491600 3.517640
|
||||
9 6 0 2.019660 0.586860 4.234070
|
||||
10 6 0 1.332680 -0.367920 3.533240
|
||||
11 6 0 1.403870 -0.417400 2.127430
|
||||
12 6 0 2.171300 0.490750 1.403730
|
||||
13 1 0 2.221130 0.451520 0.476230
|
||||
14 1 0 1.970540 0.627800 5.162610
|
||||
15 1 0 3.801550 2.769370 4.720690
|
||||
16 1 0 5.682390 4.106860 3.538440
|
||||
17 1 0 4.594600 5.044580 2.908320
|
||||
18 1 0 5.565630 4.235950 1.980820
|
||||
---------------------------------------------------------------------
|
||||
Distance matrix (angstroms):
|
||||
1 2 3 4 5
|
||||
1 Cl 0.000000
|
||||
2 Cl 3.134576 0.000000
|
||||
3 N 5.200317 5.854985 0.000000
|
||||
4 N 5.803172 5.189048 2.231365 0.000000
|
||||
5 C 6.118572 6.145439 1.329726 1.362547 0.000000
|
||||
6 C 7.565573 7.582271 2.489966 2.507207 1.482731
|
||||
7 C 3.963206 4.484757 1.391515 2.202801 2.160617
|
||||
8 C 4.471074 3.955810 2.273767 1.363185 2.200246
|
||||
9 C 4.005088 2.677320 3.592815 2.515698 3.570765
|
||||
10 C 2.730352 1.719735 4.136618 3.688332 4.499439
|
||||
11 C 1.732440 2.708127 3.718354 4.074772 4.479326
|
||||
12 C 2.683899 4.013733 2.518131 3.523854 3.524620
|
||||
13 H 2.788365 4.744454 2.778318 4.236036 3.981872
|
||||
14 H 4.742199 2.789440 4.304674 2.792415 4.038933
|
||||
15 H 6.488097 5.501784 3.057666 0.876222 1.988903
|
||||
16 H 8.042043 7.782264 3.170534 2.651326 2.017658
|
||||
17 H 7.986809 7.939906 2.988700 2.887738 2.017540
|
||||
18 H 7.763413 8.113921 2.584063 3.247933 2.017070
|
||||
6 7 8 9 10
|
||||
6 C 0.000000
|
||||
7 C 3.604120 0.000000
|
||||
8 C 3.627124 1.395521 0.000000
|
||||
9 C 4.955669 2.431860 1.387895 0.000000
|
||||
10 C 5.963230 2.765315 2.362993 1.369200 0.000000
|
||||
11 C 5.951127 2.373272 2.738635 2.413642 1.408481
|
||||
12 C 4.927535 1.387974 2.419486 2.836028 2.444465
|
||||
13 H 5.267479 2.033349 3.264398 3.765670 3.287269
|
||||
14 H 5.299304 3.272555 2.030925 0.930739 2.013249
|
||||
15 H 2.718472 3.057937 2.025326 2.859245 4.165086
|
||||
16 H 0.960630 4.121722 3.898997 5.127367 6.240486
|
||||
17 H 0.959918 4.061718 4.031026 5.315938 6.350260
|
||||
18 H 0.959771 3.881370 4.194495 5.564791 6.443872
|
||||
11 12 13 14 15
|
||||
11 C 0.000000
|
||||
12 C 1.391915 0.000000
|
||||
13 H 2.037007 0.929666 0.000000
|
||||
14 H 3.259736 3.766731 4.696385 0.000000
|
||||
15 H 4.757034 4.341894 5.087789 2.852054 0.000000
|
||||
16 H 6.384795 5.473663 5.892280 5.340376 2.593097
|
||||
17 H 6.373678 5.373411 5.713547 5.610299 3.014995
|
||||
18 H 6.244630 5.087340 5.269856 6.005598 3.573475
|
||||
16 17 18
|
||||
16 H 0.000000
|
||||
17 H 1.568329 0.000000
|
||||
18 H 1.567315 1.567494 0.000000
|
||||
Symmetry turned off by external request.
|
||||
Stoichiometry C8H6Cl2N2
|
||||
Framework group C1[X(C8H6Cl2N2)]
|
||||
Deg. of freedom 48
|
||||
Full point group C1 NOp 1
|
||||
Rotational constants (GHZ): 1.7084125 0.4124606 0.3328115
|
||||
Leave Link 202 at Thu Feb 23 07:21:23 2023, MaxMem= 3221225472 cpu: 0.0 elap: 0.0
|
||||
(Enter /home/hideyoshi/.local/g16/l301.exe)
|
||||
Standard basis: Aug-CC-pVDZ (5D, 7F)
|
||||
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||
Ernie: 40 primitive shells out of 398 were deleted.
|
||||
338 basis functions, 658 primitive gaussians, 362 cartesian basis functions
|
||||
51 alpha electrons 51 beta electrons
|
||||
nuclear repulsion energy 835.4502353694 Hartrees.
|
||||
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
|
||||
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
|
||||
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||||
NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||||
Integral buffers will be 131072 words long.
|
||||
Raffenetti 2 integral format.
|
||||
Two-electron integral symmetry is turned off.
|
||||
Leave Link 301 at Thu Feb 23 07:21:23 2023, MaxMem= 3221225472 cpu: 0.3 elap: 0.0
|
||||
(Enter /home/hideyoshi/.local/g16/l302.exe)
|
||||
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||
One-electron integrals computed using PRISM.
|
||||
NBasis= 338 RedAO= T EigKep= 1.82D-06 NBF= 338
|
||||
NBsUse= 337 1.00D-06 EigRej= 8.38D-07 NBFU= 337
|
||||
Precomputing XC quadrature grid using
|
||||
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
|
||||
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
|
||||
NSgBfM= 361 361 361 361 361 MxSgAt= 18 MxSgA2= 18.
|
||||
Leave Link 302 at Thu Feb 23 07:21:23 2023, MaxMem= 3221225472 cpu: 3.5 elap: 0.2
|
||||
(Enter /home/hideyoshi/.local/g16/l303.exe)
|
||||
DipDrv: MaxL=1.
|
||||
Leave Link 303 at Thu Feb 23 07:21:23 2023, MaxMem= 3221225472 cpu: 0.6 elap: 0.0
|
||||
(Enter /home/hideyoshi/.local/g16/l401.exe)
|
||||
ExpMin= 2.97D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
|
||||
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
|
||||
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||||
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||||
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Symmetry not used in FoFCou.
|
||||
Harris En= -1338.25918762356
|
||||
JPrj=0 DoOrth=F DoCkMO=F.
|
||||
Leave Link 401 at Thu Feb 23 07:21:24 2023, MaxMem= 3221225472 cpu: 16.3 elap: 0.8
|
||||
(Enter /home/hideyoshi/.local/g16/l502.exe)
|
||||
Two-electron integral symmetry not used.
|
||||
Closed shell SCF:
|
||||
Using DIIS extrapolation, IDIIS= 1040.
|
||||
NGot= 3221225472 LenX= 3220953610 LenY= 3220822125
|
||||
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||||
Requested convergence on MAX density matrix=1.00D-06.
|
||||
Requested convergence on energy=1.00D-06.
|
||||
No special actions if energy rises.
|
||||
Fock matrices will be formed incrementally for 20 cycles.
|
||||
|
||||
Cycle 1 Pass 1 IDiag 1:
|
||||
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||||
IRaf= 970000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
|
||||
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||||
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Symmetry not used in FoFCou.
|
||||
E= -1338.02881581095
|
||||
DIIS: error= 2.39D-02 at cycle 1 NSaved= 1.
|
||||
NSaved= 1 IEnMin= 1 EnMin= -1338.02881581095 IErMin= 1 ErrMin= 2.39D-02
|
||||
ErrMax= 2.39D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-01 BMatP= 3.23D-01
|
||||
IDIUse=3 WtCom= 7.61D-01 WtEn= 2.39D-01
|
||||
Coeff-Com: 0.100D+01
|
||||
Coeff-En: 0.100D+01
|
||||
Coeff: 0.100D+01
|
||||
Gap= 0.311 Goal= None Shift= 0.000
|
||||
GapD= 0.311 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||||
Damping current iteration by 5.00D-01
|
||||
RMSDP=1.01D-01 MaxDP=6.39D+00 OVMax= 3.33D-01
|
||||
|
||||
Cycle 2 Pass 1 IDiag 1:
|
||||
RMSU= 2.18D-02 CP: 8.49D-01
|
||||
E= -1338.15214353104 Delta-E= -0.123327720086 Rises=F Damp=T
|
||||
DIIS: error= 5.84D-03 at cycle 2 NSaved= 2.
|
||||
NSaved= 2 IEnMin= 2 EnMin= -1338.15214353104 IErMin= 2 ErrMin= 5.84D-03
|
||||
ErrMax= 5.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-02 BMatP= 3.23D-01
|
||||
IDIUse=3 WtCom= 9.42D-01 WtEn= 5.84D-02
|
||||
Coeff-Com: 0.116D+00 0.884D+00
|
||||
Coeff-En: 0.238D+00 0.762D+00
|
||||
Coeff: 0.124D+00 0.876D+00
|
||||
Gap= 0.246 Goal= None Shift= 0.000
|
||||
RMSDP=4.74D-02 MaxDP=3.50D+00 DE=-1.23D-01 OVMax= 2.51D-01
|
||||
|
||||
Cycle 3 Pass 1 IDiag 1:
|
||||
RMSU= 8.33D-03 CP: 6.94D-01 1.14D+00
|
||||
E= -1338.33065781825 Delta-E= -0.178514287219 Rises=F Damp=F
|
||||
DIIS: error= 7.44D-03 at cycle 3 NSaved= 3.
|
||||
NSaved= 3 IEnMin= 3 EnMin= -1338.33065781825 IErMin= 2 ErrMin= 5.84D-03
|
||||
ErrMax= 7.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-02 BMatP= 2.60D-02
|
||||
IDIUse=3 WtCom= 9.26D-01 WtEn= 7.44D-02
|
||||
Coeff-Com: 0.156D-01 0.511D+00 0.473D+00
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: 0.144D-01 0.473D+00 0.512D+00
|
||||
Gap= 0.191 Goal= None Shift= 0.000
|
||||
RMSDP=4.30D-03 MaxDP=3.04D-01 DE=-1.79D-01 OVMax= 6.91D-02
|
||||
|
||||
Cycle 4 Pass 1 IDiag 1:
|
||||
RMSU= 2.43D-03 CP: 7.04D-01 1.15D+00 7.56D-01
|
||||
E= -1338.35429710968 Delta-E= -0.023639291430 Rises=F Damp=F
|
||||
DIIS: error= 2.79D-03 at cycle 4 NSaved= 4.
|
||||
NSaved= 4 IEnMin= 4 EnMin= -1338.35429710968 IErMin= 4 ErrMin= 2.79D-03
|
||||
ErrMax= 2.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-03 BMatP= 2.60D-02
|
||||
IDIUse=3 WtCom= 9.72D-01 WtEn= 2.79D-02
|
||||
Coeff-Com: -0.104D-01 0.124D+00 0.322D+00 0.564D+00
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.184D+00 0.816D+00
|
||||
Coeff: -0.102D-01 0.121D+00 0.319D+00 0.571D+00
|
||||
Gap= 0.193 Goal= None Shift= 0.000
|
||||
RMSDP=1.24D-03 MaxDP=6.68D-02 DE=-2.36D-02 OVMax= 2.69D-02
|
||||
|
||||
Cycle 5 Pass 1 IDiag 1:
|
||||
RMSU= 7.54D-04 CP: 7.04D-01 1.16D+00 8.00D-01 6.41D-01
|
||||
E= -1338.35922929421 Delta-E= -0.004932184527 Rises=F Damp=F
|
||||
DIIS: error= 7.66D-04 at cycle 5 NSaved= 5.
|
||||
NSaved= 5 IEnMin= 5 EnMin= -1338.35922929421 IErMin= 5 ErrMin= 7.66D-04
|
||||
ErrMax= 7.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-04 BMatP= 5.61D-03
|
||||
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.66D-03
|
||||
Coeff-Com: -0.731D-02 0.269D-01 0.150D+00 0.353D+00 0.478D+00
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.446D-01 0.955D+00
|
||||
Coeff: -0.725D-02 0.267D-01 0.148D+00 0.350D+00 0.482D+00
|
||||
Gap= 0.192 Goal= None Shift= 0.000
|
||||
RMSDP=4.34D-04 MaxDP=3.38D-02 DE=-4.93D-03 OVMax= 8.17D-03
|
||||
|
||||
Cycle 6 Pass 1 IDiag 1:
|
||||
RMSU= 2.58D-04 CP: 7.04D-01 1.15D+00 8.01D-01 6.82D-01 7.42D-01
|
||||
E= -1338.35979163466 Delta-E= -0.000562340446 Rises=F Damp=F
|
||||
DIIS: error= 1.76D-04 at cycle 6 NSaved= 6.
|
||||
NSaved= 6 IEnMin= 6 EnMin= -1338.35979163466 IErMin= 6 ErrMin= 1.76D-04
|
||||
ErrMax= 1.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-05 BMatP= 5.62D-04
|
||||
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03
|
||||
Coeff-Com: -0.252D-02 0.106D-02 0.453D-01 0.126D+00 0.248D+00 0.582D+00
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: -0.252D-02 0.106D-02 0.453D-01 0.126D+00 0.247D+00 0.583D+00
|
||||
Gap= 0.192 Goal= None Shift= 0.000
|
||||
RMSDP=1.38D-04 MaxDP=1.05D-02 DE=-5.62D-04 OVMax= 2.54D-03
|
||||
|
||||
Cycle 7 Pass 1 IDiag 1:
|
||||
RMSU= 8.36D-05 CP: 7.04D-01 1.15D+00 8.05D-01 6.83D-01 7.07D-01
|
||||
CP: 6.66D-01
|
||||
E= -1338.35982004176 Delta-E= -0.000028407103 Rises=F Damp=F
|
||||
DIIS: error= 5.89D-05 at cycle 7 NSaved= 7.
|
||||
NSaved= 7 IEnMin= 7 EnMin= -1338.35982004176 IErMin= 7 ErrMin= 5.89D-05
|
||||
ErrMax= 5.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-06 BMatP= 3.04D-05
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.581D-03-0.207D-02 0.101D-01 0.335D-01 0.834D-01 0.313D+00
|
||||
Coeff-Com: 0.563D+00
|
||||
Coeff: -0.581D-03-0.207D-02 0.101D-01 0.335D-01 0.834D-01 0.313D+00
|
||||
Coeff: 0.563D+00
|
||||
Gap= 0.192 Goal= None Shift= 0.000
|
||||
RMSDP=7.45D-05 MaxDP=4.14D-03 DE=-2.84D-05 OVMax= 6.44D-04
|
||||
|
||||
Cycle 8 Pass 1 IDiag 1:
|
||||
RMSU= 3.12D-05 CP: 7.03D-01 1.15D+00 8.07D-01 6.79D-01 6.92D-01
|
||||
CP: 7.36D-01 9.27D-01
|
||||
E= -1338.35982355953 Delta-E= -0.000003517770 Rises=F Damp=F
|
||||
DIIS: error= 1.51D-05 at cycle 8 NSaved= 8.
|
||||
NSaved= 8 IEnMin= 8 EnMin= -1338.35982355953 IErMin= 8 ErrMin= 1.51D-05
|
||||
ErrMax= 1.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-07 BMatP= 3.51D-06
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.534D-04-0.104D-02 0.161D-02 0.624D-02 0.190D-01 0.944D-01
|
||||
Coeff-Com: 0.244D+00 0.636D+00
|
||||
Coeff: -0.534D-04-0.104D-02 0.161D-02 0.624D-02 0.190D-01 0.944D-01
|
||||
Coeff: 0.244D+00 0.636D+00
|
||||
Gap= 0.192 Goal= None Shift= 0.000
|
||||
RMSDP=1.46D-05 MaxDP=7.03D-04 DE=-3.52D-06 OVMax= 2.89D-04
|
||||
|
||||
Cycle 9 Pass 1 IDiag 1:
|
||||
RMSU= 1.02D-05 CP: 7.03D-01 1.15D+00 8.07D-01 6.80D-01 6.94D-01
|
||||
CP: 7.35D-01 9.76D-01 9.67D-01
|
||||
E= -1338.35982368820 Delta-E= -0.000000128671 Rises=F Damp=F
|
||||
DIIS: error= 7.57D-06 at cycle 9 NSaved= 9.
|
||||
NSaved= 9 IEnMin= 9 EnMin= -1338.35982368820 IErMin= 9 ErrMin= 7.57D-06
|
||||
ErrMax= 7.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-08 BMatP= 1.59D-07
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.762D-04-0.337D-03-0.624D-03-0.156D-02-0.158D-02 0.102D-01
|
||||
Coeff-Com: 0.685D-01 0.411D+00 0.515D+00
|
||||
Coeff: 0.762D-04-0.337D-03-0.624D-03-0.156D-02-0.158D-02 0.102D-01
|
||||
Coeff: 0.685D-01 0.411D+00 0.515D+00
|
||||
Gap= 0.192 Goal= None Shift= 0.000
|
||||
RMSDP=4.58D-06 MaxDP=2.30D-04 DE=-1.29D-07 OVMax= 1.36D-04
|
||||
|
||||
Cycle 10 Pass 1 IDiag 1:
|
||||
RMSU= 2.41D-06 CP: 7.03D-01 1.15D+00 8.08D-01 6.80D-01 6.93D-01
|
||||
CP: 7.40D-01 9.84D-01 1.01D+00 7.44D-01
|
||||
E= -1338.35982375070 Delta-E= -0.000000062500 Rises=F Damp=F
|
||||
DIIS: error= 2.10D-06 at cycle 10 NSaved= 10.
|
||||
NSaved=10 IEnMin=10 EnMin= -1338.35982375070 IErMin=10 ErrMin= 2.10D-06
|
||||
ErrMax= 2.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-09 BMatP= 5.79D-08
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.434D-04-0.609D-04-0.451D-03-0.137D-02-0.262D-02-0.467D-02
|
||||
Coeff-Com: 0.921D-02 0.135D+00 0.252D+00 0.613D+00
|
||||
Coeff: 0.434D-04-0.609D-04-0.451D-03-0.137D-02-0.262D-02-0.467D-02
|
||||
Coeff: 0.921D-02 0.135D+00 0.252D+00 0.613D+00
|
||||
Gap= 0.192 Goal= None Shift= 0.000
|
||||
RMSDP=2.01D-06 MaxDP=9.53D-05 DE=-6.25D-08 OVMax= 4.45D-05
|
||||
|
||||
Cycle 11 Pass 1 IDiag 1:
|
||||
RMSU= 8.51D-07 CP: 7.03D-01 1.15D+00 8.08D-01 6.80D-01 6.93D-01
|
||||
CP: 7.40D-01 9.80D-01 1.01D+00 7.97D-01 8.86D-01
|
||||
E= -1338.35982375389 Delta-E= -0.000000003187 Rises=F Damp=F
|
||||
DIIS: error= 9.74D-07 at cycle 11 NSaved= 11.
|
||||
NSaved=11 IEnMin=11 EnMin= -1338.35982375389 IErMin=11 ErrMin= 9.74D-07
|
||||
ErrMax= 9.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-10 BMatP= 3.50D-09
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.164D-04 0.102D-04-0.217D-03-0.709D-03-0.148D-02-0.433D-02
|
||||
Coeff-Com: -0.329D-02 0.309D-01 0.912D-01 0.378D+00 0.510D+00
|
||||
Coeff: 0.164D-04 0.102D-04-0.217D-03-0.709D-03-0.148D-02-0.433D-02
|
||||
Coeff: -0.329D-02 0.309D-01 0.912D-01 0.378D+00 0.510D+00
|
||||
Gap= 0.192 Goal= None Shift= 0.000
|
||||
RMSDP=9.13D-07 MaxDP=4.84D-05 DE=-3.19D-09 OVMax= 1.40D-05
|
||||
|
||||
Cycle 12 Pass 1 IDiag 1:
|
||||
RMSU= 3.39D-07 CP: 7.03D-01 1.15D+00 8.08D-01 6.80D-01 6.93D-01
|
||||
CP: 7.40D-01 9.84D-01 1.02D+00 7.92D-01 9.30D-01
|
||||
CP: 7.03D-01
|
||||
E= -1338.35982375468 Delta-E= -0.000000000789 Rises=F Damp=F
|
||||
DIIS: error= 3.21D-07 at cycle 12 NSaved= 12.
|
||||
NSaved=12 IEnMin=12 EnMin= -1338.35982375468 IErMin=12 ErrMin= 3.21D-07
|
||||
ErrMax= 3.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-11 BMatP= 8.04D-10
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.127D-05 0.183D-04-0.218D-04-0.965D-04-0.231D-03-0.127D-02
|
||||
Coeff-Com: -0.335D-02-0.935D-02 0.102D-02 0.933D-01 0.286D+00 0.634D+00
|
||||
Coeff: -0.127D-05 0.183D-04-0.218D-04-0.965D-04-0.231D-03-0.127D-02
|
||||
Coeff: -0.335D-02-0.935D-02 0.102D-02 0.933D-01 0.286D+00 0.634D+00
|
||||
Gap= 0.192 Goal= None Shift= 0.000
|
||||
RMSDP=2.82D-07 MaxDP=1.50D-05 DE=-7.89D-10 OVMax= 6.90D-06
|
||||
|
||||
Cycle 13 Pass 1 IDiag 1:
|
||||
RMSU= 1.40D-07 CP: 7.03D-01 1.15D+00 8.08D-01 6.80D-01 6.93D-01
|
||||
CP: 7.40D-01 9.84D-01 1.02D+00 7.97D-01 9.42D-01
|
||||
CP: 7.22D-01 7.90D-01
|
||||
E= -1338.35982375479 Delta-E= -0.000000000110 Rises=F Damp=F
|
||||
DIIS: error= 8.57D-08 at cycle 13 NSaved= 13.
|
||||
NSaved=13 IEnMin=13 EnMin= -1338.35982375479 IErMin=13 ErrMin= 8.57D-08
|
||||
ErrMax= 8.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-12 BMatP= 8.46D-11
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.202D-05 0.873D-05 0.420D-05 0.259D-05-0.227D-05-0.286D-03
|
||||
Coeff-Com: -0.143D-02-0.720D-02-0.666D-02 0.170D-01 0.968D-01 0.322D+00
|
||||
Coeff-Com: 0.580D+00
|
||||
Coeff: -0.202D-05 0.873D-05 0.420D-05 0.259D-05-0.227D-05-0.286D-03
|
||||
Coeff: -0.143D-02-0.720D-02-0.666D-02 0.170D-01 0.968D-01 0.322D+00
|
||||
Coeff: 0.580D+00
|
||||
Gap= 0.192 Goal= None Shift= 0.000
|
||||
RMSDP=7.11D-08 MaxDP=3.46D-06 DE=-1.10D-10 OVMax= 1.34D-06
|
||||
|
||||
Cycle 14 Pass 1 IDiag 1:
|
||||
RMSU= 2.95D-08 CP: 7.03D-01 1.15D+00 8.08D-01 6.80D-01 6.93D-01
|
||||
CP: 7.40D-01 9.84D-01 1.02D+00 7.97D-01 9.43D-01
|
||||
CP: 7.35D-01 8.35D-01 8.28D-01
|
||||
E= -1338.35982375488 Delta-E= -0.000000000095 Rises=F Damp=F
|
||||
DIIS: error= 3.20D-08 at cycle 14 NSaved= 14.
|
||||
NSaved=14 IEnMin=14 EnMin= -1338.35982375488 IErMin=14 ErrMin= 3.20D-08
|
||||
ErrMax= 3.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-12 BMatP= 8.38D-12
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.104D-05 0.218D-05 0.490D-05 0.145D-04 0.295D-04 0.177D-04
|
||||
Coeff-Com: -0.357D-03-0.280D-02-0.408D-02-0.430D-02 0.119D-01 0.905D-01
|
||||
Coeff-Com: 0.301D+00 0.608D+00
|
||||
Coeff: -0.104D-05 0.218D-05 0.490D-05 0.145D-04 0.295D-04 0.177D-04
|
||||
Coeff: -0.357D-03-0.280D-02-0.408D-02-0.430D-02 0.119D-01 0.905D-01
|
||||
Coeff: 0.301D+00 0.608D+00
|
||||
Gap= 0.192 Goal= None Shift= 0.000
|
||||
RMSDP=1.90D-08 MaxDP=9.94D-07 DE=-9.46D-11 OVMax= 3.64D-07
|
||||
|
||||
Cycle 15 Pass 1 IDiag 1:
|
||||
RMSU= 1.24D-08 CP: 7.03D-01 1.15D+00 8.08D-01 6.80D-01 6.93D-01
|
||||
CP: 7.40D-01 9.84D-01 1.02D+00 7.97D-01 9.45D-01
|
||||
CP: 7.37D-01 8.37D-01 8.27D-01 9.59D-01
|
||||
E= -1338.35982375482 Delta-E= 0.000000000057 Rises=F Damp=F
|
||||
DIIS: error= 6.38D-09 at cycle 15 NSaved= 15.
|
||||
NSaved=15 IEnMin=14 EnMin= -1338.35982375488 IErMin=15 ErrMin= 6.38D-09
|
||||
ErrMax= 6.38D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-14 BMatP= 1.00D-12
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.157D-06-0.947D-09 0.893D-06 0.376D-05 0.841D-05 0.313D-04
|
||||
Coeff-Com: 0.972D-05-0.220D-03-0.610D-03-0.260D-02-0.387D-02 0.264D-02
|
||||
Coeff-Com: 0.462D-01 0.212D+00 0.747D+00
|
||||
Coeff: -0.157D-06-0.947D-09 0.893D-06 0.376D-05 0.841D-05 0.313D-04
|
||||
Coeff: 0.972D-05-0.220D-03-0.610D-03-0.260D-02-0.387D-02 0.264D-02
|
||||
Coeff: 0.462D-01 0.212D+00 0.747D+00
|
||||
Gap= 0.192 Goal= None Shift= 0.000
|
||||
RMSDP=4.84D-09 MaxDP=2.02D-07 DE= 5.73D-11 OVMax= 9.71D-08
|
||||
|
||||
SCF Done: E(RB3LYP) = -1338.35982375 A.U. after 15 cycles
|
||||
NFock= 15 Conv=0.48D-08 -V/T= 2.0019
|
||||
KE= 1.335786554451D+03 PE=-4.830628979661D+03 EE= 1.321032366085D+03
|
||||
Leave Link 502 at Thu Feb 23 07:22:08 2023, MaxMem= 3221225472 cpu: 869.7 elap: 43.5
|
||||
(Enter /home/hideyoshi/.local/g16/l601.exe)
|
||||
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
|
||||
|
||||
**********************************************************************
|
||||
|
||||
Population analysis using the SCF Density.
|
||||
|
||||
**********************************************************************
|
||||
|
||||
Alpha occ. eigenvalues -- -101.55656-101.55178 -14.39367 -14.32701 -10.27180
|
||||
Alpha occ. eigenvalues -- -10.25712 -10.25521 -10.23868 -10.22067 -10.19936
|
||||
Alpha occ. eigenvalues -- -10.19228 -10.17448 -9.47374 -9.46878 -7.23627
|
||||
Alpha occ. eigenvalues -- -7.23132 -7.22663 -7.22610 -7.22169 -7.22116
|
||||
Alpha occ. eigenvalues -- -1.05154 -0.92443 -0.90805 -0.86525 -0.84889
|
||||
Alpha occ. eigenvalues -- -0.80103 -0.76932 -0.72315 -0.67459 -0.63797
|
||||
Alpha occ. eigenvalues -- -0.61882 -0.57882 -0.52623 -0.50727 -0.49551
|
||||
Alpha occ. eigenvalues -- -0.48983 -0.47017 -0.45111 -0.45044 -0.43105
|
||||
Alpha occ. eigenvalues -- -0.40974 -0.40808 -0.40345 -0.35395 -0.33090
|
||||
Alpha occ. eigenvalues -- -0.32611 -0.31480 -0.30731 -0.28914 -0.24499
|
||||
Alpha occ. eigenvalues -- -0.23575
|
||||
Alpha virt. eigenvalues -- -0.04369 -0.02430 -0.00990 -0.00126 0.00038
|
||||
Alpha virt. eigenvalues -- 0.00938 0.01152 0.02169 0.02863 0.03305
|
||||
Alpha virt. eigenvalues -- 0.03797 0.04302 0.05550 0.05608 0.06296
|
||||
Alpha virt. eigenvalues -- 0.06848 0.07244 0.08046 0.08308 0.08574
|
||||
Alpha virt. eigenvalues -- 0.09015 0.09553 0.09791 0.10875 0.11020
|
||||
Alpha virt. eigenvalues -- 0.11458 0.11556 0.12399 0.12511 0.12778
|
||||
Alpha virt. eigenvalues -- 0.13196 0.13821 0.14107 0.14514 0.14925
|
||||
Alpha virt. eigenvalues -- 0.15616 0.15961 0.16994 0.17241 0.17771
|
||||
Alpha virt. eigenvalues -- 0.18084 0.18283 0.19013 0.19139 0.19545
|
||||
Alpha virt. eigenvalues -- 0.19645 0.20082 0.20811 0.21447 0.21841
|
||||
Alpha virt. eigenvalues -- 0.23052 0.23243 0.23567 0.23898 0.24667
|
||||
Alpha virt. eigenvalues -- 0.25670 0.25997 0.26574 0.26925 0.27058
|
||||
Alpha virt. eigenvalues -- 0.27541 0.28620 0.29154 0.29351 0.29935
|
||||
Alpha virt. eigenvalues -- 0.30395 0.31757 0.32359 0.32713 0.33184
|
||||
Alpha virt. eigenvalues -- 0.33677 0.34596 0.34774 0.35556 0.35630
|
||||
Alpha virt. eigenvalues -- 0.35946 0.37471 0.37613 0.38647 0.39077
|
||||
Alpha virt. eigenvalues -- 0.39843 0.40236 0.40932 0.41909 0.43572
|
||||
Alpha virt. eigenvalues -- 0.43924 0.44436 0.46077 0.46500 0.46705
|
||||
Alpha virt. eigenvalues -- 0.47536 0.48335 0.48595 0.49505 0.50439
|
||||
Alpha virt. eigenvalues -- 0.50806 0.51100 0.51284 0.52108 0.52543
|
||||
Alpha virt. eigenvalues -- 0.53337 0.54286 0.54747 0.55494 0.55751
|
||||
Alpha virt. eigenvalues -- 0.57068 0.57823 0.58742 0.59334 0.59580
|
||||
Alpha virt. eigenvalues -- 0.59882 0.60013 0.60366 0.60905 0.62140
|
||||
Alpha virt. eigenvalues -- 0.62988 0.63695 0.64258 0.65331 0.65875
|
||||
Alpha virt. eigenvalues -- 0.66058 0.67265 0.67686 0.68656 0.69138
|
||||
Alpha virt. eigenvalues -- 0.70904 0.71681 0.72042 0.72624 0.73286
|
||||
Alpha virt. eigenvalues -- 0.73600 0.74062 0.74738 0.75630 0.76783
|
||||
Alpha virt. eigenvalues -- 0.78357 0.79230 0.80351 0.80845 0.81497
|
||||
Alpha virt. eigenvalues -- 0.82192 0.82524 0.83920 0.85294 0.86212
|
||||
Alpha virt. eigenvalues -- 0.88159 0.89210 0.89596 0.90115 0.91236
|
||||
Alpha virt. eigenvalues -- 0.91444 0.95248 0.95706 0.96771 0.97593
|
||||
Alpha virt. eigenvalues -- 0.97842 0.99715 1.00549 1.01604 1.01637
|
||||
Alpha virt. eigenvalues -- 1.02748 1.04663 1.05699 1.06345 1.08187
|
||||
Alpha virt. eigenvalues -- 1.09548 1.12001 1.13995 1.15889 1.17383
|
||||
Alpha virt. eigenvalues -- 1.17953 1.18546 1.18891 1.20126 1.21867
|
||||
Alpha virt. eigenvalues -- 1.22203 1.23057 1.23941 1.25712 1.26280
|
||||
Alpha virt. eigenvalues -- 1.26556 1.26912 1.27489 1.27963 1.29611
|
||||
Alpha virt. eigenvalues -- 1.32415 1.34581 1.35523 1.36582 1.39499
|
||||
Alpha virt. eigenvalues -- 1.40805 1.41514 1.41986 1.43436 1.43800
|
||||
Alpha virt. eigenvalues -- 1.44575 1.45016 1.46977 1.48280 1.49100
|
||||
Alpha virt. eigenvalues -- 1.50411 1.50691 1.51349 1.53879 1.55531
|
||||
Alpha virt. eigenvalues -- 1.56549 1.58531 1.61824 1.62292 1.64042
|
||||
Alpha virt. eigenvalues -- 1.65015 1.68931 1.70202 1.70724 1.71645
|
||||
Alpha virt. eigenvalues -- 1.72660 1.74841 1.76781 1.77814 1.79203
|
||||
Alpha virt. eigenvalues -- 1.80488 1.81365 1.82373 1.84891 1.86119
|
||||
Alpha virt. eigenvalues -- 1.88181 1.89865 1.90459 1.91936 1.92027
|
||||
Alpha virt. eigenvalues -- 1.93713 1.97252 1.98352 2.00046 2.01896
|
||||
Alpha virt. eigenvalues -- 2.03984 2.05132 2.07048 2.07561 2.08978
|
||||
Alpha virt. eigenvalues -- 2.12338 2.14306 2.15843 2.16637 2.19132
|
||||
Alpha virt. eigenvalues -- 2.20040 2.21205 2.22264 2.23773 2.27086
|
||||
Alpha virt. eigenvalues -- 2.28468 2.29734 2.33122 2.37222 2.39232
|
||||
Alpha virt. eigenvalues -- 2.43738 2.44337 2.49276 2.51094 2.52818
|
||||
Alpha virt. eigenvalues -- 2.53997 2.55396 2.59823 2.63745 2.69755
|
||||
Alpha virt. eigenvalues -- 2.72747 2.73700 2.76824 2.85264 2.89550
|
||||
Alpha virt. eigenvalues -- 2.92297 2.97450 3.01087 3.02066 3.05422
|
||||
Alpha virt. eigenvalues -- 3.11372 3.20039 3.21585 3.27848 3.31271
|
||||
Alpha virt. eigenvalues -- 3.35812 3.38819 3.47012 3.70766 3.78683
|
||||
Alpha virt. eigenvalues -- 4.41808
|
||||
Condensed to atoms (all electrons):
|
||||
1 2 3 4 5 6
|
||||
1 Cl 17.460587 -0.058224 0.007211 -0.004830 -0.006124 -0.001597
|
||||
2 Cl -0.058224 17.468438 -0.002680 0.010668 -0.007581 -0.000667
|
||||
3 N 0.007211 -0.002680 7.877346 0.066096 -0.311852 -0.052899
|
||||
4 N -0.004830 0.010668 0.066096 7.646857 0.400671 -0.321519
|
||||
5 C -0.006124 -0.007581 -0.311852 0.400671 9.287405 -1.037623
|
||||
6 C -0.001597 -0.000667 -0.052899 -0.321519 -1.037623 6.741330
|
||||
7 C -0.616610 0.321522 -1.301582 -0.401572 0.017671 0.242933
|
||||
8 C 0.340319 -0.720055 -0.109024 -1.487850 -0.396985 0.151199
|
||||
9 C -0.453169 0.906961 -0.113436 1.745757 -1.464427 -0.394039
|
||||
10 C 0.444492 -0.603561 0.117421 -0.369642 0.251010 0.043722
|
||||
11 C -0.513082 0.508273 -0.207968 0.093833 0.185845 0.081374
|
||||
12 C 0.787062 -0.423889 1.772681 0.159147 -1.157041 -0.642265
|
||||
13 H -0.170644 0.012815 -0.230671 -0.029578 0.247747 0.032567
|
||||
14 H 0.013887 -0.195044 -0.013992 -0.327938 0.287100 0.026003
|
||||
15 H 0.001259 -0.003064 0.007399 -0.431698 -0.503290 -0.037798
|
||||
16 H -0.000013 -0.000152 0.149086 -0.165299 0.352718 -0.434189
|
||||
17 H -0.000057 -0.000111 0.166585 0.119506 -0.190147 -0.120671
|
||||
18 H -0.000309 0.000172 -0.329858 0.058395 0.998175 -0.741703
|
||||
7 8 9 10 11 12
|
||||
1 Cl -0.616610 0.340319 -0.453169 0.444492 -0.513082 0.787062
|
||||
2 Cl 0.321522 -0.720055 0.906961 -0.603561 0.508273 -0.423889
|
||||
3 N -1.301582 -0.109024 -0.113436 0.117421 -0.207968 1.772681
|
||||
4 N -0.401572 -1.487850 1.745757 -0.369642 0.093833 0.159147
|
||||
5 C 0.017671 -0.396985 -1.464427 0.251010 0.185845 -1.157041
|
||||
6 C 0.242933 0.151199 -0.394039 0.043722 0.081374 -0.642265
|
||||
7 C 34.262604 -6.320855 4.488747 -7.689231 7.767674 -28.229380
|
||||
8 C -6.320855 33.299198 -29.226539 8.575620 -7.793211 4.746425
|
||||
9 C 4.488747 -29.226539 67.460320 -18.861250 9.379325 -21.266058
|
||||
10 C -7.689231 8.575620 -18.861250 22.627874 -9.309824 9.407473
|
||||
11 C 7.767674 -7.793211 9.379325 -9.309824 21.100412 -16.293279
|
||||
12 C -28.229380 4.746425 -21.266058 9.407473 -16.293279 62.558819
|
||||
13 H 5.511852 -0.162028 0.637234 -0.852390 2.411283 -9.762159
|
||||
14 H -0.105853 5.686045 -10.517209 2.858589 -0.879856 0.570246
|
||||
15 H -0.166232 0.749216 -0.526826 0.060944 -0.045291 0.097757
|
||||
16 H 0.052888 -0.027598 -0.015821 0.011878 -0.003381 -0.008881
|
||||
17 H 0.093808 0.092024 -0.060875 0.004600 0.002878 -0.023791
|
||||
18 H -0.102723 0.027318 0.060719 -0.013654 0.018506 -0.067006
|
||||
13 14 15 16 17 18
|
||||
1 Cl -0.170644 0.013887 0.001259 -0.000013 -0.000057 -0.000309
|
||||
2 Cl 0.012815 -0.195044 -0.003064 -0.000152 -0.000111 0.000172
|
||||
3 N -0.230671 -0.013992 0.007399 0.149086 0.166585 -0.329858
|
||||
4 N -0.029578 -0.327938 -0.431698 -0.165299 0.119506 0.058395
|
||||
5 C 0.247747 0.287100 -0.503290 0.352718 -0.190147 0.998175
|
||||
6 C 0.032567 0.026003 -0.037798 -0.434189 -0.120671 -0.741703
|
||||
7 C 5.511852 -0.105853 -0.166232 0.052888 0.093808 -0.102723
|
||||
8 C -0.162028 5.686045 0.749216 -0.027598 0.092024 0.027318
|
||||
9 C 0.637234 -10.517209 -0.526826 -0.015821 -0.060875 0.060719
|
||||
10 C -0.852390 2.858589 0.060944 0.011878 0.004600 -0.013654
|
||||
11 C 2.411283 -0.879856 -0.045291 -0.003381 0.002878 0.018506
|
||||
12 C -9.762159 0.570246 0.097757 -0.008881 -0.023791 -0.067006
|
||||
13 H 4.480448 0.049205 -0.006377 0.002481 0.003242 0.005688
|
||||
14 H 0.049205 4.653638 0.056292 0.007377 0.002540 0.001876
|
||||
15 H -0.006377 0.056292 2.295320 -0.020471 0.001405 0.002586
|
||||
16 H 0.002481 0.007377 -0.020471 2.208589 -0.274233 -0.318386
|
||||
17 H 0.003242 0.002540 0.001405 -0.274233 1.921413 -0.327958
|
||||
18 H 0.005688 0.001876 0.002586 -0.318386 -0.327958 2.272657
|
||||
Mulliken charges:
|
||||
1
|
||||
1 Cl -0.230158
|
||||
2 Cl -0.213819
|
||||
3 N -0.489860
|
||||
4 N 0.238997
|
||||
5 C -0.953271
|
||||
6 C 2.465843
|
||||
7 C -1.825659
|
||||
8 C -1.423218
|
||||
9 C 4.220587
|
||||
10 C -0.704072
|
||||
11 C -0.503512
|
||||
12 C 3.774138
|
||||
13 H -1.180716
|
||||
14 H -1.172905
|
||||
15 H -0.531129
|
||||
16 H -0.516594
|
||||
17 H -0.410158
|
||||
18 H -0.544494
|
||||
Sum of Mulliken charges = -0.00000
|
||||
Mulliken charges with hydrogens summed into heavy atoms:
|
||||
1
|
||||
1 Cl -0.230158
|
||||
2 Cl -0.213819
|
||||
3 N -0.489860
|
||||
4 N -0.292132
|
||||
5 C -0.953271
|
||||
6 C 0.994597
|
||||
7 C -1.825659
|
||||
8 C -1.423218
|
||||
9 C 3.047682
|
||||
10 C -0.704072
|
||||
11 C -0.503512
|
||||
12 C 2.593422
|
||||
Electronic spatial extent (au): <R**2>= 7764.1477
|
||||
Charge= -0.0000 electrons
|
||||
Dipole moment (field-independent basis, Debye):
|
||||
X= 2.7395 Y= 3.5706 Z= 3.3308 Tot= 5.5989
|
||||
Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= -68.6170 YY= -73.5165 ZZ= -61.6051
|
||||
XY= 14.4908 XZ= 20.9241 YZ= 19.8337
|
||||
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= -0.7041 YY= -5.6037 ZZ= 6.3078
|
||||
XY= 14.4908 XZ= 20.9241 YZ= 19.8337
|
||||
Octapole moment (field-independent basis, Debye-Ang**2):
|
||||
XXX= -468.9556 YYY= -106.8486 ZZZ= -585.2890 XYY= -124.9307
|
||||
XXY= 17.9261 XXZ= -141.4541 XZZ= -76.9527 YZZ= 35.3059
|
||||
YYZ= -180.7234 XYZ= 78.2906
|
||||
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||||
XXXX= -3231.4788 YYYY= -1910.6363 ZZZZ= -4129.7027 XXXY= -705.1854
|
||||
XXXZ= -1101.7994 YYYX= -802.0130 YYYZ= -245.4322 ZZZX= -1010.6523
|
||||
ZZZY= -59.4145 XXYY= -650.1830 XXZZ= -968.4835 YYZZ= -919.6626
|
||||
XXYZ= 187.0061 YYXZ= -248.0593 ZZXY= -14.7512
|
||||
N-N= 8.354502353694D+02 E-N=-4.830628981989D+03 KE= 1.335786554451D+03
|
||||
No NMR shielding tensors so no spin-rotation constants.
|
||||
Leave Link 601 at Thu Feb 23 07:22:08 2023, MaxMem= 3221225472 cpu: 1.6 elap: 0.1
|
||||
(Enter /home/hideyoshi/.local/g16/l602.exe)
|
||||
FitSet: NAtFit= 18 NAtPot= 18 NAtFrz= 0 MDM= 22 TotChg= 0.00000
|
||||
Breneman (CHELPG) radii used.
|
||||
Generate Potential Derived Charges using the Breneman model, NDens= 1.
|
||||
Grid spacing= 0.300 Box extension= 2.800
|
||||
NStep X,Y,Z= 38 42 36 Total possible points= 57456
|
||||
Number of Points to Fit= 11818
|
||||
|
||||
**********************************************************************
|
||||
|
||||
Electrostatic Properties Using The SCF Density.
|
||||
|
||||
**********************************************************************
|
||||
|
||||
Atomic Center 1 is at 0.529510 -1.626650 1.247340
|
||||
Atomic Center 2 is at 0.362930 -1.511550 4.375370
|
||||
Atomic Center 3 is at 3.703160 2.470260 1.679280
|
||||
Atomic Center 4 is at 3.582140 2.531110 3.906530
|
||||
Atomic Center 5 is at 4.112500 3.089530 2.782510
|
||||
Atomic Center 6 is at 5.073000 4.218890 2.804340
|
||||
Atomic Center 7 is at 2.860410 1.456340 2.124310
|
||||
Atomic Center 8 is at 2.790650 1.491600 3.517640
|
||||
Atomic Center 9 is at 2.019660 0.586860 4.234070
|
||||
Atomic Center 10 is at 1.332680 -0.367920 3.533240
|
||||
Atomic Center 11 is at 1.403870 -0.417400 2.127430
|
||||
Atomic Center 12 is at 2.171300 0.490750 1.403730
|
||||
Atomic Center 13 is at 2.221130 0.451520 0.476230
|
||||
Atomic Center 14 is at 1.970540 0.627800 5.162610
|
||||
Atomic Center 15 is at 3.801550 2.769370 4.720690
|
||||
Atomic Center 16 is at 5.682390 4.106860 3.538440
|
||||
Atomic Center 17 is at 4.594600 5.044580 2.908320
|
||||
Atomic Center 18 is at 5.565630 4.235950 1.980820
|
||||
11818 points will be used for fitting atomic charges
|
||||
Fitting point charges to electrostatic potential
|
||||
Charges from ESP fit, RMS= 0.00445 RRMS= 0.21659:
|
||||
ESP charges:
|
||||
1
|
||||
1 Cl -0.121150
|
||||
2 Cl -0.107139
|
||||
3 N -0.684426
|
||||
4 N -0.516473
|
||||
5 C 0.512777
|
||||
6 C -0.083045
|
||||
7 C 0.397921
|
||||
8 C 0.129877
|
||||
9 C -0.214313
|
||||
10 C 0.036208
|
||||
11 C 0.109865
|
||||
12 C -0.287406
|
||||
13 H 0.184608
|
||||
14 H 0.158182
|
||||
15 H 0.362283
|
||||
16 H 0.021345
|
||||
17 H 0.035903
|
||||
18 H 0.064983
|
||||
Sum of ESP charges = -0.00000
|
||||
ESP charges with hydrogens summed into heavy atoms:
|
||||
1
|
||||
1 Cl -0.121150
|
||||
2 Cl -0.107139
|
||||
3 N -0.684426
|
||||
4 N -0.154190
|
||||
5 C 0.512777
|
||||
6 C 0.039187
|
||||
7 C 0.397921
|
||||
8 C 0.129877
|
||||
9 C -0.056131
|
||||
10 C 0.036208
|
||||
11 C 0.109865
|
||||
12 C -0.102798
|
||||
Charge= -0.00000 Dipole= 2.8484 3.7089 3.2829 Tot= 5.7138
|
||||
-----------------------------------------------------------------
|
||||
|
||||
Electrostatic Properties (Atomic Units)
|
||||
|
||||
-----------------------------------------------------------------
|
||||
Center Electric -------- Electric Field --------
|
||||
Potential X Y Z
|
||||
-----------------------------------------------------------------
|
||||
1 Atom -64.401432
|
||||
2 Atom -64.396619
|
||||
3 Atom -18.387902
|
||||
4 Atom -18.314879
|
||||
5 Atom -14.676262
|
||||
6 Atom -14.781825
|
||||
7 Atom -14.730467
|
||||
8 Atom -14.711820
|
||||
9 Atom -14.757462
|
||||
10 Atom -14.693317
|
||||
11 Atom -14.694730
|
||||
12 Atom -14.765077
|
||||
13 Atom -1.084814
|
||||
14 Atom -1.072232
|
||||
15 Atom -0.970686
|
||||
16 Atom -1.079838
|
||||
17 Atom -1.081408
|
||||
18 Atom -1.087271
|
||||
-----------------------------------------------------------------
|
||||
Leave Link 602 at Thu Feb 23 07:22:08 2023, MaxMem= 3221225472 cpu: 5.0 elap: 0.3
|
||||
(Enter /home/hideyoshi/.local/g16/l9999.exe)
|
||||
1\1\GINC-VALFENDA\SP\RB3LYP\Aug-CC-pVDZ\C8H6Cl2N2\HIDEYOSHI\23-Feb-202
|
||||
3\0\\#P b3lyp/aug-cc-pVDZ Pop=chelpg Density=Current NoSymm\\Crystal -
|
||||
Cycle number 1\\0,1\Cl,0,0.52951,-1.62665,1.24734\Cl,0,0.36293,-1.511
|
||||
55,4.37537\N,0,3.70316,2.47026,1.67928\N,0,3.58214,2.53111,3.90653\C,0
|
||||
,4.1125,3.08953,2.78251\C,0,5.073,4.21889,2.80434\C,0,2.86041,1.45634,
|
||||
2.12431\C,0,2.79065,1.4916,3.51764\C,0,2.01966,0.58686,4.23407\C,0,1.3
|
||||
3268,-0.36792,3.53324\C,0,1.40387,-0.4174,2.12743\C,0,2.1713,0.49075,1
|
||||
.40373\H,0,2.22113,0.45152,0.47623\H,0,1.97054,0.6278,5.16261\H,0,3.80
|
||||
155,2.76937,4.72069\H,0,5.68239,4.10686,3.53844\H,0,4.5946,5.04458,2.9
|
||||
0832\H,0,5.56563,4.23595,1.98082\\Version=EM64L-G16RevB.01\HF=-1338.35
|
||||
98238\RMSD=4.839e-09\Dipole=1.0777846,1.4047677,1.3104205\Quadrupole=-
|
||||
0.5234839,-4.1661813,4.6896652,10.7735364,15.5565506,14.7458585\PG=C01
|
||||
[X(C8H6Cl2N2)]\\@
|
||||
|
||||
|
||||
NEVER LOSE YOUR IGNORANCE, IT CAN'T BE REPLACED.
|
||||
-- ANDY CAPP
|
||||
Job cpu time: 0 days 0 hours 14 minutes 59.0 seconds.
|
||||
Elapsed time: 0 days 0 hours 0 minutes 45.0 seconds.
|
||||
File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 8 Scr= 1
|
||||
Normal termination of Gaussian 16 at Thu Feb 23 07:22:08 2023.
|
||||
@@ -1,3 +1,5 @@
|
||||
import os
|
||||
|
||||
from crystalpol.shared.system.molecule import Molecule
|
||||
from crystalpol.shared.system.crystal import Crystal
|
||||
from crystalpol.shared.system.atom import Atom
|
||||
@@ -67,10 +69,39 @@ class TestGaussian(TestCase):
|
||||
with self.assertRaises(RuntimeError):
|
||||
gaussian.create_simulation_dir()
|
||||
|
||||
# @mock.patch('crystalpol.gaussian.os')
|
||||
@mock.patch('crystalpol.gaussian.os')
|
||||
def test_create_step_dir(self, os_mock):
|
||||
os_mock.path.exists.return_value = False
|
||||
os_mock.makedirs = mock.MagicMock()
|
||||
|
||||
gaussian = Gaussian(
|
||||
Config(
|
||||
mem=1,
|
||||
level="b3lyp/aug-cc-pVDZ",
|
||||
n_atoms=10
|
||||
)
|
||||
)
|
||||
gaussian.create_step_dir(1)
|
||||
|
||||
self.assertTrue(os_mock.makedirs.called)
|
||||
|
||||
@mock.patch('crystalpol.gaussian.os')
|
||||
def test_create_step_dir_raises_exception(self, os_mock):
|
||||
os_mock.path.exists.return_value = True
|
||||
os_mock.makedirs = mock.MagicMock()
|
||||
gaussian = Gaussian(
|
||||
Config(
|
||||
mem=1,
|
||||
level="b3lyp/aug-cc-pVDZ",
|
||||
n_atoms=10
|
||||
)
|
||||
)
|
||||
|
||||
with self.assertRaises(RuntimeError):
|
||||
gaussian.create_step_dir(1)
|
||||
|
||||
@mock.patch('crystalpol.gaussian.open')
|
||||
def test_make_gaussian_input_cycle_1(self, open_mock):
|
||||
|
||||
open_mock.return_value = StringIO()
|
||||
|
||||
crystal = self.create_crystal()
|
||||
@@ -82,7 +113,7 @@ class TestGaussian(TestCase):
|
||||
n_atoms=10
|
||||
)
|
||||
)
|
||||
gaussian_input = gaussian.make_gaussian_input(1, Path(), crystal)
|
||||
gaussian_input = gaussian.make_gaussian_input(1, Path('test.gjf'), crystal)
|
||||
expected_output = """\
|
||||
%Mem=1Gb
|
||||
%Nprocs=1
|
||||
@@ -98,7 +129,6 @@ H 0.00000 0.00000 0.00000
|
||||
|
||||
@mock.patch('crystalpol.gaussian.open')
|
||||
def test_make_gaussian_input_cycle_2(self, open_mock):
|
||||
|
||||
open_mock.return_value = StringIO()
|
||||
|
||||
crystal = self.create_crystal()
|
||||
@@ -110,7 +140,7 @@ H 0.00000 0.00000 0.00000
|
||||
n_atoms=10
|
||||
)
|
||||
)
|
||||
gaussian_input = gaussian.make_gaussian_input(2, "test", crystal)
|
||||
gaussian_input = gaussian.make_gaussian_input(2, Path('test.gjf'), crystal)
|
||||
expected_output = """\
|
||||
%Mem=1Gb
|
||||
%Nprocs=1
|
||||
@@ -121,13 +151,11 @@ crystalpol - Cycle number 2
|
||||
0 1
|
||||
H 0.00000 0.00000 0.00000
|
||||
|
||||
H 0.00000 0.00000 0.00000
|
||||
|
||||
0.00000 0.00000 0.00000 0.00000
|
||||
"""
|
||||
self.assertEqual(gaussian_input, expected_output)
|
||||
|
||||
def test_make_gaussian_charges(self):
|
||||
|
||||
file = StringIO()
|
||||
crystal = self.create_crystal()
|
||||
|
||||
@@ -142,16 +170,19 @@ H 0.00000 0.00000 0.00000
|
||||
file.seek(0)
|
||||
|
||||
charges_string = file.read()
|
||||
expected_charges = 'H 0.00000 0.00000 0.00000\n\n'
|
||||
expected_charges = ' 0.00000 0.00000 0.00000 0.00000\n'
|
||||
|
||||
self.assertEqual(charges_string, expected_charges)
|
||||
|
||||
@mock.patch('crystalpol.gaussian.os')
|
||||
@mock.patch('crystalpol.gaussian.subprocess.call', autospec=True, return_value=0)
|
||||
@mock.patch('crystalpol.gaussian.Gaussian.create_step_dir')
|
||||
@mock.patch('crystalpol.gaussian.Gaussian.make_gaussian_input')
|
||||
def test_run(self, make_gaussian_input_mock, subprocess_call_mock, os_mock):
|
||||
os_mock.path.exists.return_value = False
|
||||
|
||||
@mock.patch('crystalpol.gaussian.Gaussian.read_charges_from_gaussian_output')
|
||||
def test_run(self,
|
||||
read_charges_from_gaussian_output_mock,
|
||||
make_gaussian_input_mock,
|
||||
create_step_dir_mock,
|
||||
subprocess_call_mock):
|
||||
gaussian = Gaussian(
|
||||
Config(
|
||||
mem=1,
|
||||
@@ -161,14 +192,20 @@ H 0.00000 0.00000 0.00000
|
||||
)
|
||||
gaussian.run(1, self.create_crystal())
|
||||
|
||||
self.assertTrue(read_charges_from_gaussian_output_mock.called)
|
||||
self.assertTrue(make_gaussian_input_mock.called)
|
||||
self.assertTrue(create_step_dir_mock.called)
|
||||
self.assertTrue(subprocess_call_mock.called)
|
||||
|
||||
@mock.patch('crystalpol.gaussian.os')
|
||||
@mock.patch('crystalpol.gaussian.subprocess.call', autospec=True, return_value=1)
|
||||
@mock.patch('crystalpol.gaussian.Gaussian.create_step_dir')
|
||||
@mock.patch('crystalpol.gaussian.Gaussian.make_gaussian_input')
|
||||
def test_run_raises_exception(self, subprocess_call_mock, make_gaussian_input_mock, os_mock):
|
||||
os_mock.path.exists.return_value = False
|
||||
|
||||
@mock.patch('crystalpol.gaussian.Gaussian.read_charges_from_gaussian_output')
|
||||
def test_run_raises_exception(self,
|
||||
read_charges_from_gaussian_output_mock,
|
||||
make_gaussian_input_mock,
|
||||
create_step_dir_mock,
|
||||
subprocess_call_mock):
|
||||
gaussian = Gaussian(
|
||||
Config(
|
||||
mem=1,
|
||||
@@ -180,9 +217,33 @@ H 0.00000 0.00000 0.00000
|
||||
with self.assertRaises(RuntimeError):
|
||||
gaussian.run(1, self.create_crystal())
|
||||
|
||||
@mock.patch('crystalpol.gaussian.open')
|
||||
def test_read_charges_from_gaussian_output(self, open_mock):
|
||||
if Path('tests').exists():
|
||||
os.chdir('tests')
|
||||
|
||||
gaussian_output_file = Path('test_files/gaussian_output_example.log')
|
||||
with open(gaussian_output_file) as output_file:
|
||||
open_mock.return_value\
|
||||
.__enter__.return_value\
|
||||
.readlines.return_value = output_file.readlines()
|
||||
|
||||
gaussian = Gaussian(
|
||||
Config(
|
||||
mem=1,
|
||||
level="b3lyp/aug-cc-pVDZ",
|
||||
n_atoms=10
|
||||
)
|
||||
)
|
||||
|
||||
charges = gaussian.read_charges_from_gaussian_output(1, 18)
|
||||
|
||||
expected_charges = [-0.12115, -0.107139, -0.684426, -0.516473, 0.512777, -0.083045, 0.397921, 0.129877, -0.214313, 0.036208, 0.109865, -0.287406, 0.184608, 0.158182, 0.362283, 0.021345, 0.035903, 0.064983]
|
||||
|
||||
self.assertEqual(charges, expected_charges)
|
||||
|
||||
@staticmethod
|
||||
def create_crystal():
|
||||
|
||||
crystal_structure = [
|
||||
['H ']
|
||||
]
|
||||
@@ -196,6 +257,7 @@ H 0.00000 0.00000 0.00000
|
||||
rx=0,
|
||||
ry=0,
|
||||
rz=0,
|
||||
chg=0
|
||||
)
|
||||
)
|
||||
|
||||
@@ -85,15 +85,26 @@ class TestPolarization(TestCase):
|
||||
self.assertEqual(len(pol.crystal[0]), 1)
|
||||
|
||||
@mock.patch('builtins.open', mock.mock_open(read_data=GEOM_DATA))
|
||||
@mock.patch('crystalpol.gaussian.subprocess.call', autospec=True, return_value=0)
|
||||
@mock.patch('crystalpol.gaussian.os')
|
||||
def test_run(self, os_mock, subprocess_call_mock):
|
||||
os_mock.path.exists.return_value = False
|
||||
@mock.patch('crystalpol.polarization.Gaussian')
|
||||
def test_run(self, gaussian_mock):
|
||||
|
||||
pol = Polarization("geom_file", "outfile", self.config)
|
||||
pol = Polarization(
|
||||
"geom_file",
|
||||
"outfile",
|
||||
self.config
|
||||
)
|
||||
|
||||
pol.gaussian.run.side_effect = [
|
||||
[.2, .2, .2, .2],
|
||||
[.02, .02, .02, .02],
|
||||
[.02, .02, .02, .02]
|
||||
]
|
||||
|
||||
pol.run()
|
||||
|
||||
self.assertTrue(pol.gaussian.create_simulation_dir.called)
|
||||
self.assertTrue(pol.gaussian.run.called)
|
||||
|
||||
self.assertIsNotNone(pol.crystal)
|
||||
self.assertEqual(len(pol.crystal), 2)
|
||||
self.assertEqual(len(pol.crystal[0]), 1)
|
||||
|
||||
Reference in New Issue
Block a user