diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py index c164233b7e480ac78856ede108ed65dc8fb33ccd..eeee6275fa9656d05fb6daffa4e9ada7ddd262ca 100644 --- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py +++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py @@ -4,7 +4,6 @@ import logging from nomadcore.simple_parser import SimpleMatcher as SM from nomadcore.simple_parser import extractOnCloseTriggers from nomadcore.caching_backend import CachingLevel -from nomadcore.baseclasses import CacheMode from inputparser import CP2KInputParser logger = logging.getLogger("nomad") @@ -48,11 +47,11 @@ class CommonMatcher(object): #======================================================================= # Cached values - self.cache_service.add_cache_object("simulation_cell", CacheMode.SINGLE_IN_MULTI_OUT) - self.cache_service.add_cache_object("number_of_scf_iterations", CacheMode.MULTI_IN_MULTI_OUT, 0) - self.cache_service.add_cache_object("atom_positions", CacheMode.MULTI_IN_MULTI_OUT) - self.cache_service.add_cache_object("atom_labels", CacheMode.SINGLE_IN_MULTI_OUT) - self.cache_service.add_cache_object("number_of_atoms", CacheMode.SINGLE_IN_MULTI_OUT) + self.cache_service.add_cache_object("simulation_cell", single=False, update=False) + self.cache_service.add_cache_object("number_of_scf_iterations", 0) + self.cache_service.add_cache_object("atom_positions", single=False, update=True) + self.cache_service.add_cache_object("atom_labels", single=False, update=False) + self.cache_service.add_cache_object("number_of_atoms", single=False, update=False) #=========================================================================== # SimpleMatchers @@ -259,9 +258,6 @@ class CommonMatcher(object): def onClose_section_single_configuration_calculation(self, backend, gIndex, section): """ """ - self.cache_service.push_value("number_of_scf_iterations") - self.cache_service["number_of_scf_iterations"] = 0 - # Write the references to section_method and section_system backend.addValue('single_configuration_to_calculation_method_ref', self.section_method_index) backend.addValue('single_configuration_calculation_to_system_ref', self.section_system_index) diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py index bb37082c6a2163a02103b05f9ac1bd81f4c414b5..04f154d77f0813782c8b9ebb717ae8a8ff7ceda3 100644 --- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py +++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py @@ -1,8 +1,9 @@ from nomadcore.simple_parser import SimpleMatcher as SM -from nomadcore.baseclasses import MainHierarchicalParser, CacheMode +from nomadcore.baseclasses import MainHierarchicalParser from commonmatcher import CommonMatcher from nomadcore.caching_backend import CachingLevel import logging +import ase.io logger = logging.getLogger("nomad") @@ -16,11 +17,12 @@ class CP2KGeoOptParser(MainHierarchicalParser): """ super(CP2KGeoOptParser, self).__init__(file_path, parser_context) self.setup_common_matcher(CommonMatcher(parser_context)) + self.traj_iterator = None #======================================================================= # Cached values - self.cache_service.add_cache_object("number_of_frames_in_sequence", CacheMode.MULTI_IN_MULTI_OUT, 0) - self.cache_service.add_cache_object("frame_sequence_potential_energy", CacheMode.MULTI_IN_MULTI_OUT, []) + self.cache_service.add_cache_object("number_of_frames_in_sequence", 0, single=True, update=True) + self.cache_service.add_cache_object("frame_sequence_potential_energy", [], single=True, update=True) #======================================================================= # Cache levels @@ -34,7 +36,8 @@ class CP2KGeoOptParser(MainHierarchicalParser): " *** STARTING GEOMETRY OPTIMIZATION ***".replace("*", "\*"), sections=["section_frame_sequence", "section_sampling_method"], subMatchers=[ - SM( " REQUESTED STRUCTURE DATA", + SM( " -------- Informations at step =\s+{}\s+------------".format(self.cm.regex_i), + forwardMatch=True, name="geooptstep", repeats=True, sections=["section_single_configuration_calculation", "section_system"], @@ -78,7 +81,7 @@ class CP2KGeoOptParser(MainHierarchicalParser): subMatchers=[ self.cm.header(), self.cm.quickstep(), - ] + ], ), self.geo_opt ] @@ -94,6 +97,15 @@ class CP2KGeoOptParser(MainHierarchicalParser): energy = section["x_cp2k_optimization_energy"][0] self.cache_service["frame_sequence_potential_energy"].append(energy) + def onClose_section_method(self, backend, gIndex, section): + traj_file = self.file_service.get_file_by_id("trajectory") + try: + if traj_file is not None: + self.traj_iterator = ase.io.iread(traj_file) + except ValueError: + # The format was not supported by ase + pass + #=========================================================================== # adHoc functions def adHoc_geo_opt_converged(self): @@ -111,8 +123,26 @@ class CP2KGeoOptParser(MainHierarchicalParser): return wrapper def adHoc_step(self): - """Called when the geometry optimization did not converge. + """Called when all the step information has been retrieved from the + output file. Here further information is gathered from external files. """ def wrapper(parser): self.cache_service["number_of_frames_in_sequence"] += 1 + + # Get the next position from the trajectory file + if self.traj_iterator is not None: + atoms = next(self.traj_iterator) + pos = atoms.positions + self.cache_service["atom_positions"] = pos + + return wrapper + + def adHoc_setup_traj_file(self): + def wrapper(parser): + print "HERE" + return wrapper + + def debug(self): + def wrapper(parser): + print "FOUND" return wrapper diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py index f19e113799169672592876b10712c694b637f48c..e7eeaf733e77fc46127a173b63f45cbd94018163 100644 --- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py +++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py @@ -3,7 +3,7 @@ import re import logging import cPickle as pickle import numpy as np -from nomadcore.baseclasses import BasicParser, CacheMode +from nomadcore.baseclasses import BasicParser from cp2kparser.generic.inputparsing import * logger = logging.getLogger("nomad") @@ -40,9 +40,11 @@ class CP2KInputParser(BasicParser): self.input_tree = None self.input_lines = None self.force_file_name = None + self.trajectory_file_name = "" - # Declare the cached values here - self.cache_service.add_cache_object("configuration_periodic_dimensions", CacheMode.SINGLE_IN_MULTI_OUT) + #======================================================================= + # Cached values + self.cache_service.add_cache_object("configuration_periodic_dimensions", single=False, update=False) def parse(self): @@ -143,11 +145,11 @@ class CP2KInputParser(BasicParser): #======================================================================= # Single point force file name - # force_file = self.input_tree.get_keyword("FORCE_EVAL/PRINT/FORCES/FILENAME") - force_file = self.force_file_name - if force_file is not None and force_file != "__STD_OUT__": - force_file_path = self.normalize_x_cp2k_path(force_file, "xyz") - self.file_service.set_file_id(force_file_path, "force_file_single_point") + self.setup_force_file_name() + + #======================================================================= + # Trajectory file name + self.setup_trajectory_file_name() #======================================================================= # Stress tensor calculation method @@ -163,21 +165,40 @@ class CP2KInputParser(BasicParser): if stress_tensor_method is not None: self.backend.addValue("stress_tensor_method", stress_tensor_method) - def normalize_x_cp2k_path(self, path, extension, name=""): + def normalize_x_cp2k_path(self, path): """The paths in CP2K input can be given in many ways. This function tries to normalize these forms into a valid path. """ - if name: - name = "-" + name - project_name = self.input_tree.get_keyword("GLOBAL/PROJECT_NAME") + # Path is exactly as given if path.startswith("="): normalized_path = path[1:] + # Path is relative, no project name added elif re.match(r"./", path): - normalized_path = "{}{}-1_0.{}".format(path, name, extension) + normalized_path = path + # Path is relative, project name added else: - normalized_path = "{}-{}{}-1_0.{}".format(project_name, path, name, extension) + project_name = self.input_tree.get_keyword("GLOBAL/PROJECT_NAME") + normalized_path = "{}-{}".format(project_name, path) return normalized_path + def setup_force_file_name(self): + """Setup the force file path. + """ + force_file = self.force_file_name + extension = "xyz" + if force_file is not None and force_file != "__STD_OUT__": + normalized_path = self.normalize_x_cp2k_path(self.force_file_name) + final_path = "{}-1_0.{}".format(normalized_path, extension) + self.file_service.set_file_id(final_path, "force_file_single_point") + + def setup_trajectory_file_name(self): + """Setup the trajectory file path. + """ + extension = "xyz" + normalized_path = self.normalize_x_cp2k_path(self.trajectory_file_name) + final_path = "{}pos-1.{}".format(normalized_path, extension) + self.file_service.set_file_id(final_path, "trajectory") + def fill_input_tree(self, file_path): """Parses a CP2K input file into an object tree. @@ -256,6 +277,9 @@ class CP2KInputParser(BasicParser): if path == "FORCE_EVAL/PRINT/FORCES": if keyword_name == "FILENAME": self.force_file_name = keyword_value + if path == "MOTION/PRINT/TRAJECTORY": + if keyword_name == "FILENAME": + self.trajectory_file_name = keyword_value def fill_metadata(self): """Goes through the input data and pushes everything to the diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py index 20ecb95dacf6c022b50a7c92fd91fa0fd960a943..709210e77d52d4ddc35ec909c422d225dd619e44 100644 --- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py +++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py @@ -47,5 +47,11 @@ class CP2KSinglePointParser(MainHierarchicalParser): else: logger.warning("The file containing the forces printed by ENERGY_FORCE calculation could not be found.") + # Only in the single configuration calculations the number of scf + # iterations is given. E.g. in geometry optimization there are multiple + # scf calculations so this loses it's meaning sort of. + self.cache_service.push_value("number_of_scf_iterations") + self.cache_service["number_of_scf_iterations"] = 0 + #=========================================================================== # adHoc functions diff --git a/test/unittests/cp2k_2.6.2/geo_opt/H2O-nonbonded_nl_p0-1.out b/test/unittests/cp2k_2.6.2/geo_opt/H2O-nonbonded_nl_p0-1.out deleted file mode 100644 index 6e4979d50b5602a903f5c7e0dafa30a5eda8e6d4..0000000000000000000000000000000000000000 --- a/test/unittests/cp2k_2.6.2/geo_opt/H2O-nonbonded_nl_p0-1.out +++ /dev/null @@ -1,9 +0,0 @@ - - - NONBONDED NEIGHBOR LISTS IN angstrom (PROCESS 0) - Atom-A X Y Z Atom-B X Y Z Cell(i,j,k) Distance ONFO VDW-scale EI-scale - 3 -0.491324 1.573799 -2.426806 1 -0.178478 1.376642 -1.543920 0 0 0 0.9572 - 1 -0.178478 1.376642 -1.543920 2 0.001339 2.233125 -1.156189 0 0 0 0.9572 - 3 -0.491324 1.573799 -2.426806 2 0.001339 2.233125 -1.156189 0 0 0 1.5139 - - Total number of neighbor interactions for process 0: 3 diff --git a/test/unittests/cp2k_2.6.2/geo_opt/H2O-pos-1.xyz b/test/unittests/cp2k_2.6.2/geo_opt/H2O-pos-1.xyz deleted file mode 100644 index bce84df00adc4ba84de0a0a71fced3c0304b3ae1..0000000000000000000000000000000000000000 --- a/test/unittests/cp2k_2.6.2/geo_opt/H2O-pos-1.xyz +++ /dev/null @@ -1,60 +0,0 @@ - 3 - i = 1, E = -17.1643447508 - O 12.2353220000 1.3766420000 10.8698800000 - H 12.4189404412 2.2491702452 11.2652097702 - H 11.9149490419 1.5748472981 9.9693615826 - 3 - i = 2, E = -17.1643578234 - O 12.2353220000 1.3766420000 10.8698800000 - H 12.4200101767 2.2468980462 11.2643381000 - H 11.9115895109 1.5703371433 9.9671556911 - 3 - i = 3, E = -17.1643766833 - O 12.2353220000 1.3766420000 10.8698800000 - H 12.4233662348 2.2477209582 11.2631307672 - H 11.9069167231 1.5604096790 9.9689943947 - 3 - i = 4, E = -17.1644565615 - O 12.2353220000 1.3766420000 10.8698800000 - H 12.4423251455 2.2644837735 11.2309777118 - H 11.8922856584 1.5514786478 9.9754905025 - 3 - i = 5, E = -17.1645203350 - O 12.2353220000 1.3766420000 10.8698800000 - H 12.4431348352 2.2577511412 11.2267313861 - H 11.8919233389 1.5518052357 9.9721549140 - 3 - i = 6, E = -17.1646190312 - O 12.2353220000 1.3766420000 10.8698800000 - H 12.4736086753 2.2567157451 11.2132013565 - H 11.9047281262 1.5469224568 9.9655629396 - 3 - i = 7, E = -17.1646198446 - O 12.2353220000 1.3766420000 10.8698800000 - H 12.4742379375 2.2563137117 11.2125606428 - H 11.9051180271 1.5469372555 9.9662564829 - 3 - i = 8, E = -17.1646203294 - O 12.2353220000 1.3766420000 10.8698800000 - H 12.4749724176 2.2565225180 11.2119388324 - H 11.9039582865 1.5481084051 9.9667841313 - 3 - i = 9, E = -17.1646204547 - O 12.2353220000 1.3766420000 10.8698800000 - H 12.4752917518 2.2561254118 11.2121163217 - H 11.9031806595 1.5481019598 9.9671120050 - 3 - i = 10, E = -17.1646204237 - O 12.2353220000 1.3766420000 10.8698800000 - H 12.4755864059 2.2562726297 11.2125118440 - H 11.9026358443 1.5480115451 9.9673498890 - 3 - i = 11, E = -17.1646204766 - O 12.2353220000 1.3766420000 10.8698800000 - H 12.4754906682 2.2560912723 11.2123985687 - H 11.9026556670 1.5480524898 9.9673305122 - 3 - i = 12, E = -17.1646347711 - O 12.2353220000 1.3766420000 10.8698800000 - H 12.4754916182 2.2560930719 11.2123996927 - H 11.9026554703 1.5480520836 9.9673307045 diff --git a/test/unittests/cp2k_2.6.2/geo_opt/geo_opt.inp b/test/unittests/cp2k_2.6.2/geo_opt/geo_opt.inp deleted file mode 100644 index f0fa6a0242d611ba2cbc6e8b639574c932862298..0000000000000000000000000000000000000000 --- a/test/unittests/cp2k_2.6.2/geo_opt/geo_opt.inp +++ /dev/null @@ -1,80 +0,0 @@ -&GLOBAL - PROJECT H2O - RUN_TYPE GEO_OPT - PRINT_LEVEL MEDIUM -&END GLOBAL -&FORCE_EVAL - METHOD QS - &SUBSYS - &CELL - ABC 12.4138 12.4138 12.4138 - &END CELL - &COORD - O 12.235322 1.376642 10.869880 - H 12.415139 2.233125 11.257611 - H 11.922476 1.573799 9.986994 - &END COORD - &KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 - &END KIND - &KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 - &END KIND - &END SUBSYS - &DFT - BASIS_SET_FILE_NAME ../BASIS_SET - POTENTIAL_FILE_NAME ../GTH_POTENTIALS - &QS - EPS_DEFAULT 1.0E-7 - &END QS - &MGRID - CUTOFF 200 - NGRIDS 4 - REL_CUTOFF 30 - &END MGRID - &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-05 - MAX_SCF 200 - &DIAGONALIZATION T - ALGORITHM STANDARD - &END DIAGONALIZATION - &MIXING T - ALPHA 0.5 - METHOD PULAY_MIXING - NPULAY 5 - &END MIXING - &PRINT - &RESTART OFF - &END RESTART - &END PRINT - &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &END DFT -&END FORCE_EVAL -&MOTION - &GEO_OPT - TYPE MINIMIZATION - MAX_DR 1.0E-03 - MAX_FORCE 1.0E-03 - RMS_DR 1.0E-03 - RMS_FORCE 1.0E-03 - MAX_ITER 200 - OPTIMIZER CG - &CG - MAX_STEEP_STEPS 0 - RESTART_LIMIT 9.0E-01 - &END CG - &END GEO_OPT - &CONSTRAINT - &FIXED_ATOMS - COMPONENTS_TO_FIX XYZ - LIST 1 - &END FIXED_ATOMS - &END CONSTRAINT -&END MOTION diff --git a/test/unittests/cp2k_2.6.2/geo_opt/unittest.out b/test/unittests/cp2k_2.6.2/geo_opt/unittest.out deleted file mode 100644 index 2e9bed07bc14e0f7cfb037335f5691c040e65163..0000000000000000000000000000000000000000 --- a/test/unittests/cp2k_2.6.2/geo_opt/unittest.out +++ /dev/null @@ -1,30642 +0,0 @@ - DBCSR| Multiplication driver SMM - DBCSR| Multrec recursion limit 512 - DBCSR| Multiplication stack size 1000 - DBCSR| Multiplication size stacks 3 - DBCSR| Use subcommunicators T - DBCSR| Use MPI combined types F - DBCSR| Use MPI memory allocation T - DBCSR| Use Communication thread T - DBCSR| Communication thread load 87 - - - **** **** ****** ** PROGRAM STARTED AT 2016-05-09 11:59:11.783 - ***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70 - ** **** ****** PROGRAM STARTED BY lauri - ***** ** ** ** ** PROGRAM PROCESS ID 5612 - **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/nomad-l - ab-base/parsers/cp2k/test/unittests/c - p2k_2.6.2/geo_opt - - CP2K| version string: CP2K version 2.6.2 - CP2K| source code revision number: svn:15893 - CP2K| is freely available from http://www.cp2k.org/ - CP2K| Program compiled at ke 4.11.2015 08.48.42 +0200 - CP2K| Program compiled on lauri-Lenovo-Z50-70 - CP2K| Program compiled for Linux-x86-64-gfortran_basic - CP2K| Input file name geo_opt.inp - - GLOBAL| Force Environment number 1 - GLOBAL| Basis set file name ../BASIS_SET - GLOBAL| Geminal file name BASIS_GEMINAL - GLOBAL| Potential file name ../GTH_POTENTIALS - GLOBAL| MM Potential file name MM_POTENTIAL - GLOBAL| Coordinate file name __STD_INPUT__ - GLOBAL| Method name CP2K - GLOBAL| Project name H2O - GLOBAL| Preferred FFT library FFTW3 - GLOBAL| Preferred diagonalization lib. SL - GLOBAL| Run type GEO_OPT - GLOBAL| All-to-all communication in single precision F - GLOBAL| FFTs using library dependent lengths F - GLOBAL| Global print level HIGH - GLOBAL| Total number of message passing processes 1 - GLOBAL| Number of threads for this process 1 - GLOBAL| This output is from process 0 - - MEMORY| system memory details [Kb] - MEMORY| rank 0 min max average - MEMORY| MemTotal 8070380 8070380 8070380 8070380 - MEMORY| MemFree 3393448 3393448 3393448 3393448 - MEMORY| Buffers 894928 894928 894928 894928 - MEMORY| Cached 1914816 1914816 1914816 1914816 - MEMORY| Slab 467252 467252 467252 467252 - MEMORY| SReclaimable 431224 431224 431224 431224 - MEMORY| MemLikelyFree 6634416 6634416 6634416 6634416 - - - *** Fundamental physical constants (SI units) *** - - *** Literature: B. J. Mohr and B. N. Taylor, - *** CODATA recommended values of the fundamental physical - *** constants: 2006, Web Version 5.1 - *** http://physics.nist.gov/constants - - Speed of light in vacuum [m/s] 2.99792458000000E+08 - Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 - Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 - Planck constant (h) [J*s] 6.62606896000000E-34 - Planck constant (h-bar) [J*s] 1.05457162825177E-34 - Elementary charge [C] 1.60217648700000E-19 - Electron mass [kg] 9.10938215000000E-31 - Electron g factor [ ] -2.00231930436220E+00 - Proton mass [kg] 1.67262163700000E-27 - Fine-structure constant 7.29735253760000E-03 - Rydberg constant [1/m] 1.09737315685270E+07 - Avogadro constant [1/mol] 6.02214179000000E+23 - Boltzmann constant [J/K] 1.38065040000000E-23 - Atomic mass unit [kg] 1.66053878200000E-27 - Bohr radius [m] 5.29177208590000E-11 - - *** Conversion factors *** - - [u] -> [a.u.] 1.82288848426455E+03 - [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 - [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 - [a.u.] -> [s] 2.41888432650478E-17 - [a.u.] -> [fs] 2.41888432650478E-02 - [a.u.] -> [J] 4.35974393937059E-18 - [a.u.] -> [N] 8.23872205491840E-08 - [a.u.] -> [K] 3.15774647902944E+05 - [a.u.] -> [kJ/mol] 2.62549961709828E+03 - [a.u.] -> [kcal/mol] 6.27509468713739E+02 - [a.u.] -> [Pa] 2.94210107994716E+13 - [a.u.] -> [bar] 2.94210107994716E+08 - [a.u.] -> [atm] 2.90362800883016E+08 - [a.u.] -> [eV] 2.72113838565563E+01 - [a.u.] -> [Hz] 6.57968392072181E+15 - [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 - [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 - - - CELL_TOP| Volume [angstrom^3]: 1912.997 - CELL_TOP| Vector a [angstrom 12.414 0.000 0.000 |a| = 12.414 - CELL_TOP| Vector b [angstrom 0.000 12.414 0.000 |b| = 12.414 - CELL_TOP| Vector c [angstrom 0.000 0.000 12.414 |c| = 12.414 - CELL_TOP| Angle (b,c), alpha [degree]: 90.000 - CELL_TOP| Angle (a,c), beta [degree]: 90.000 - CELL_TOP| Angle (a,b), gamma [degree]: 90.000 - CELL_TOP| Numerically orthorhombic: YES - - - SUBCELL GRID INFO FOR THE NONBONDED NEIGHBOR LISTS - - NUMBER OF SUBCELLS :: 5 5 5 - NUMBER OF PERIODIC IMAGES :: 1 1 1 - NUMBER OF INTERACTING SUBCELLS :: 2 2 2 - - GENERATE| Preliminary Number of Bonds generated: 0 - GENERATE| Achieved consistency in connectivity generation. - - CELL| Volume [angstrom^3]: 1912.997 - CELL| Vector a [angstrom]: 12.414 0.000 0.000 |a| = 12.414 - CELL| Vector b [angstrom]: 0.000 12.414 0.000 |b| = 12.414 - CELL| Vector c [angstrom]: 0.000 0.000 12.414 |c| = 12.414 - CELL| Angle (b,c), alpha [degree]: 90.000 - CELL| Angle (a,c), beta [degree]: 90.000 - CELL| Angle (a,b), gamma [degree]: 90.000 - CELL| Numerically orthorhombic: YES - - CELL_REF| Volume [angstrom^3]: 1912.997 - CELL_REF| Vector a [angstrom 12.414 0.000 0.000 |a| = 12.414 - CELL_REF| Vector b [angstrom 0.000 12.414 0.000 |b| = 12.414 - CELL_REF| Vector c [angstrom 0.000 0.000 12.414 |c| = 12.414 - CELL_REF| Angle (b,c), alpha [degree]: 90.000 - CELL_REF| Angle (a,c), beta [degree]: 90.000 - CELL_REF| Angle (a,b), gamma [degree]: 90.000 - CELL_REF| Numerically orthorhombic: YES - - ******************************************************************************* - ******************************************************************************* - ** ** - ** ##### ## ## ** - ** ## ## ## ## ## ** - ** ## ## ## ###### ** - ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** - ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** - ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** - ** ## ### ## ## ## ## ## ## ## ## ## ## ** - ** ####### ##### ## ##### ## ## #### ## ##### ## ** - ** ## ## ** - ** ** - ** ... make the atoms dance ** - ** ** - ** Copyright (C) by CP2K Developers Group (2000 - 2014) ** - ** ** - ******************************************************************************* - - RADII: ORBITAL BASIS in angstrom Kind Label Radius OCE Radius - 1 O 3.301342 3.301342 - 2 H 3.280507 3.280507 - - RADII: SHELL SETS OF ORBITAL BASIS in angstrom Kind Label Set Radius - 1 O 1 3.301342 - 2 1.994997 - 2 H 1 3.280507 - 2 1.924550 - - RADII: PRIMITIVE GAUSSIANS OF ORBITAL BASIS in anKindomLabel Set Radius - 1 O 1 0.544133 - 1.011788 - 1.773692 - 3.301342 - 1 O 2 1.994997 - 2 H 1 0.431962 - 0.980203 - 1.830135 - 3.280507 - 2 H 2 1.924550 - - RADII: GEMINAL BASIS in angstrom Kind Label Radius - 1 O no basis - 2 H no basis - - RADII: SHELL SETS OF GEMINAL BASIS in angstrom Kind Label Set Radius - 1 O no basis - 2 H no basis - - RADII: PRIMITIVE GEMINALS OF GEMINAL BASIS in angKindm Label Set Radius - 1 O no basis - 2 H no basis - - RADII: AUXILLIARY BASIS in angstrom Kind Label Radius OCE Radius - 1 O no basis - 2 H no basis - - RADII: SHELL SETS OF AUXILLIARY BASIS in angstromKind Label Set Radius - 1 O no basis - 2 H no basis - - RADII: PRIMITIVE GAUSSIANS OF AUXILLIARY BASIS inKindstLabel Set Radius - 1 O no basis - 2 H no basis - - RADII: LOCAL RI BASIS in angstrom Kind Label Radius OCE Radius - 1 O no basis - 2 H no basis - - RADII: SHELL SETS OF LOCAL RI BASIS in angstrom Kind Label Set Radius - 1 O no basis - 2 H no basis - - RADII: PRIMITIVE GAUSSIANS OF LOCAL RI BASIS in aKindroLabel Set Radius - 1 O no basis - 2 H no basis - - RADII: CORE CHARGE DISTRIBUTIONS in angstrom Kind Label Radius - 1 O 0.906813 - 2 H 0.714601 - - RADII: LOCAL PART OF GTH/ELP PP in angstrom Kind Label Radius - 1 O 0.533449 - 2 H 0.393440 - - RADII: NON-LOCAL PART OF GTH PP in angstrom Kind Label Radius - 1 O 0.543564 - 2 H 0.000000 - - RADII: ONE CENTER PROJECTORS in angstrom Kind Label Radius - - DISTRIBUTION OF THE MOLECULES Process Number of molecules - 0 3 - Sum 3 - - Process Kind Local molecules (global indices) - 0 1 1 - 2 2 - 3 3 - - DISTRIBUTION OF THE PARTICLES Process Number of particles - 0 3 - Sum 3 - - Process Kind Local particles (global indices) - 0 1 1 - 2 2 3 - - DFT| Spin restricted Kohn-Sham (RKS) calculation RKS - DFT| Multiplicity 1 - DFT| Number of spin states 1 - DFT| Charge 0 - DFT| Self-interaction correction (SIC) NO - DFT| Cutoffs: density 1.000000E-10 - DFT| gradient 1.000000E-10 - DFT| tau 1.000000E-10 - DFT| cutoff_smoothing_range 0.000000E+00 - DFT| XC density smoothing NONE - DFT| XC derivatives PW - FUNCTIONAL| ROUTINE=NEW - FUNCTIONAL| PADE: - FUNCTIONAL| S. Goedecker, M. Teter and J. Hutter, Phys. Rev. B 54, 1703 (1996) - - QS| Method: GPW - QS| Density plane wave grid type NON-SPHERICAL FULLSPACE - QS| Number of grid levels: 4 - QS| Density cutoff [a.u.]: 100.0 - QS| Multi grid cutoff [a.u.]: 1) grid level 100.0 - QS| 2) grid level 33.3 - QS| 3) grid level 11.1 - QS| 4) grid level 3.7 - QS| Grid level progression factor: 3.0 - QS| Relative density cutoff [a.u.]: 15.0 - QS| Consistent realspace mapping and integration - QS| Interaction thresholds: eps_pgf_orb: 3.2E-04 - QS| eps_filter_matrix: 0.0E+00 - QS| eps_core_charge: 1.0E-09 - QS| eps_rho_gspace: 1.0E-07 - QS| eps_rho_rspace: 1.0E-07 - QS| eps_gvg_rspace: 3.2E-04 - QS| eps_ppl: 1.0E-02 - QS| eps_ppnl: 3.2E-06 - - - ATOMIC KIND INFORMATION - - 1. Atomic kind: O Number of atoms: 1 - - Orbital Basis Set DZVP-GTH-PADE - - Number of orbital shell sets: 2 - Number of orbital shells: 5 - Number of primitive Cartesian functions: 5 - Number of Cartesian basis functions: 14 - Number of spherical basis functions: 13 - Norm type: 2 - - Normalised Cartesian orbitals: - - Set Shell Orbital Exponent Coefficient - - 1 1 2s 8.304404 0.526521 - 2.457945 -0.055011 - 0.759736 -0.404341 - 0.213639 -0.086026 - - 1 2 3s 8.304404 0.000000 - 2.457945 0.000000 - 0.759736 0.000000 - 0.213639 0.223960 - - 1 3 3px 8.304404 -2.000758 - 2.457945 -1.321077 - 0.759736 -0.480331 - 0.213639 -0.078647 - 1 3 3py 8.304404 -2.000758 - 2.457945 -1.321077 - 0.759736 -0.480331 - 0.213639 -0.078647 - 1 3 3pz 8.304404 -2.000758 - 2.457945 -1.321077 - 0.759736 -0.480331 - 0.213639 -0.078647 - - 1 4 4px 8.304404 0.000000 - 2.457945 0.000000 - 0.759736 0.000000 - 0.213639 0.207033 - 1 4 4py 8.304404 0.000000 - 2.457945 0.000000 - 0.759736 0.000000 - 0.213639 0.207033 - 1 4 4pz 8.304404 0.000000 - 2.457945 0.000000 - 0.759736 0.000000 - 0.213639 0.207033 - - 2 1 3dx2 0.800000 1.113825 - 2 1 3dxy 0.800000 1.929201 - 2 1 3dxz 0.800000 1.929201 - 2 1 3dy2 0.800000 1.113825 - 2 1 3dyz 0.800000 1.929201 - 2 1 3dz2 0.800000 1.113825 - - Potential information for GTH-PADE-q6 - - Description: Goedecker-Teter-Hutter pseudopotential - Goedecker et al., PRB 54, 1703 (1996) - Hartwigsen et al., PRB 58, 3641 (1998) - Krack, TCA 114, 145 (2005) - - Gaussian exponent of the core charge distribution: 8.154466 - Electronic configuration (s p d ...): 2 4 - - Parameters of the local part of the GTH pseudopotential: - - rloc C1 C2 C3 C4 - 0.247621 -16.580318 2.395701 - - Parameters of the non-local part of the GTH pseudopotential: - - l r(l) h(i,j,l) - - 0 0.221786 18.266917 - 1 0.256829 - - 2. Atomic kind: H Number of atoms: 2 - - Orbital Basis Set DZVP-GTH-PADE - - Number of orbital shell sets: 2 - Number of orbital shells: 3 - Number of primitive Cartesian functions: 5 - Number of Cartesian basis functions: 5 - Number of spherical basis functions: 5 - Norm type: 2 - - Normalised Cartesian orbitals: - - Set Shell Orbital Exponent Coefficient - - 1 1 1s 8.374435 -0.083834 - 1.805868 -0.155208 - 0.485253 -0.104875 - 0.165824 -0.128813 - - 1 2 2s 8.374435 0.000000 - 1.805868 0.000000 - 0.485253 0.000000 - 0.165824 0.185202 - - 2 1 2px 0.700000 0.912668 - 2 1 2py 0.700000 0.912668 - 2 1 2pz 0.700000 0.912668 - - Potential information for GTH-PADE-q1 - - Description: Goedecker-Teter-Hutter pseudopotential - Goedecker et al., PRB 54, 1703 (1996) - Hartwigsen et al., PRB 58, 3641 (1998) - Krack, TCA 114, 145 (2005) - - Gaussian exponent of the core charge distribution: 12.500000 - Electronic configuration (s p d ...): 1 - - Parameters of the local part of the GTH pseudopotential: - - rloc C1 C2 C3 C4 - 0.200000 -4.180237 0.725075 - - - MOLECULE KIND INFORMATION - - - All atoms are their own molecule, skipping detailed information - - - TOTAL NUMBERS AND MAXIMUM NUMBERS - - Total number of - Atomic kinds: 2 - - Atoms: 3 - - Shell sets: 6 - - Shells: 11 - - Primitive Cartesian functions: 15 - - Cartesian basis functions: 24 - - Spherical basis functions: 23 - - Maximum angular momentum of- Orbital basis functions: 2 - - Local part of the GTH pseudopotential: 2 - - Non-local part of the GTH pseudopotential: 0 - - - MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom - - Atom Kind Element X Y Z Z(eff) Mass - - 1 1 O 8 12.235322 1.376642 10.869880 6.00 15.9994 - 2 2 H 1 12.415139 2.233125 11.257611 1.00 1.0079 - 3 2 H 1 11.922476 1.573799 9.986994 1.00 1.0079 - - - - REQUESTED STRUCTURE DATA - - - SCF PARAMETERS Density guess: ATOMIC - -------------------------------------------------------- - max_scf: 200 - max_scf_history: 0 - max_diis: 4 - -------------------------------------------------------- - eps_scf: 1.00E-05 - eps_scf_history: 0.00E+00 - eps_diis: 1.00E-01 - eps_eigval: 1.00E-05 - -------------------------------------------------------- - level_shift [a.u.]: 0.00 - -------------------------------------------------------- - Mixing method: PULAY_MIXING - charge density mixing in g-space - -------------------------------------------------------- - No outer SCF - - PW_GRID| Information for grid number 1 - PW_GRID| Cutoff [a.u.] 100.0 - PW_GRID| spherical cutoff: NO - PW_GRID| Bounds 1 -54 53 Points: 108 - PW_GRID| Bounds 2 -54 53 Points: 108 - PW_GRID| Bounds 3 -54 53 Points: 108 - PW_GRID| Volume element (a.u.^3) 0.1025E-01 Volume (a.u.^3) 12909.5421 - PW_GRID| Grid span FULLSPACE - - PW_GRID| Information for grid number 2 - PW_GRID| Cutoff [a.u.] 33.3 - PW_GRID| spherical cutoff: NO - PW_GRID| Bounds 1 -32 31 Points: 64 - PW_GRID| Bounds 2 -32 31 Points: 64 - PW_GRID| Bounds 3 -32 31 Points: 64 - PW_GRID| Volume element (a.u.^3) 0.4925E-01 Volume (a.u.^3) 12909.5421 - PW_GRID| Grid span FULLSPACE - - PW_GRID| Information for grid number 3 - PW_GRID| Cutoff [a.u.] 11.1 - PW_GRID| spherical cutoff: NO - PW_GRID| Bounds 1 -18 17 Points: 36 - PW_GRID| Bounds 2 -18 17 Points: 36 - PW_GRID| Bounds 3 -18 17 Points: 36 - PW_GRID| Volume element (a.u.^3) 0.2767 Volume (a.u.^3) 12909.5421 - PW_GRID| Grid span FULLSPACE - - PW_GRID| Information for grid number 4 - PW_GRID| Cutoff [a.u.] 3.7 - PW_GRID| spherical cutoff: NO - PW_GRID| Bounds 1 -12 11 Points: 24 - PW_GRID| Bounds 2 -12 11 Points: 24 - PW_GRID| Bounds 3 -12 11 Points: 24 - PW_GRID| Volume element (a.u.^3) 0.9338 Volume (a.u.^3) 12909.5421 - PW_GRID| Grid span FULLSPACE - - POISSON| Solver PERIODIC - POISSON| Periodicity XYZ - - RS_GRID| Information for grid number 1 - RS_GRID| Bounds 1 -54 53 Points: 108 - RS_GRID| Bounds 2 -54 53 Points: 108 - RS_GRID| Bounds 3 -54 53 Points: 108 - - RS_GRID| Information for grid number 2 - RS_GRID| Bounds 1 -32 31 Points: 64 - RS_GRID| Bounds 2 -32 31 Points: 64 - RS_GRID| Bounds 3 -32 31 Points: 64 - - RS_GRID| Information for grid number 3 - RS_GRID| Bounds 1 -18 17 Points: 36 - RS_GRID| Bounds 2 -18 17 Points: 36 - RS_GRID| Bounds 3 -18 17 Points: 36 - - RS_GRID| Information for grid number 4 - RS_GRID| Bounds 1 -12 11 Points: 24 - RS_GRID| Bounds 2 -12 11 Points: 24 - RS_GRID| Bounds 3 -12 11 Points: 24 - - DISTRIBUTION OF THE PARTICLES (ROWS) - Process row Number of particles Number of matrix rows - 0 3 -1 - Sum 3 -1 - - DISTRIBUTION OF THE PARTICLES (COLUMNS) - Process col Number of particles Number of matrix columns - 0 3 -1 - Sum 3 -1 - - <distribution_2d> { id_nr= 1 ref_count= 1, - n_row_distribution= 3, - row_distribution= ( 0, 0, 0,), - n_col_distribution= 3, - col_distribution= ( 0, 0, 0,), - n_local_rows= ( 1, 2,), - local_rows=( -( 1 ) -( 2, 3 ) - ), - n_local_cols= ( 1, 2,), - local_cols=( -( 1 ) -( 2, 3 ) - ), - blacs_env= group= 0, ref_count= 5, - mepos=( 0, 0), - num_pe=( 1, 1), - blacs2mpi= 0 - para_env=<cp_para_env id= 0>, - my_pid= 0, n_pid= 1 } - } - - ******************************************************************************* - *** STARTING GEOMETRY OPTIMIZATION *** - *** CONJUGATE GRADIENTS *** - ******************************************************************************* - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Extrapolation method: initial_guess - - Atomic guess: The first density matrix is obtained in terms of atomic orbitals - and electronic configurations assigned to each atomic kind - - Guess for atomic kind: O - - Electronic structure - Total number of core electrons 2.00 - Total number of valence electrons 6.00 - Total number of electrons 8.00 - Multiplicity not specified - S [ 2.00] 2.00 - P 4.00 - - - ******************************************************************************* - Iteration Convergence Energy [au] - ******************************************************************************* - 1 1.68085 -14.857481728656 - 2 2.15642 -14.936142370053 - 3 0.890654E-01 -15.701381433081 - 4 0.300038E-02 -15.702655347039 - 5 0.124050E-02 -15.702656532555 - 6 0.771851E-03 -15.702656682204 - 7 0.254544E-04 -15.702656776553 - 8 0.154783E-06 -15.702656776662 - - Energy components [Hartree] Total Energy :: -15.702656776662 - Band Energy :: -2.982159100248 - Kinetic Energy :: 11.942300538966 - Potential Energy :: -27.644957315628 - Virial (-V/T) :: 2.314877039430 - Core Energy :: -26.240316547129 - XC Energy :: -3.168822356033 - Coulomb Energy :: 13.706482126500 - Total Pseudopotential Energy :: -38.217120617695 - Local Pseudopotential Energy :: -39.522374145046 - Nonlocal Pseudopotential Energy :: 1.305253527351 - Confinement :: 0.345035316001 - - Orbital energies State L Occupation Energy[a.u.] Energy[eV] - - 1 0 2.000 -0.854038 -23.239548 - - 1 1 4.000 -0.318521 -8.667395 - - - Guess for atomic kind: H - - Electronic structure - Total number of core electrons 0.00 - Total number of valence electrons 1.00 - Total number of electrons 1.00 - Multiplicity not specified - S 1.00 - - - ******************************************************************************* - Iteration Convergence Energy [au] - ******************************************************************************* - 1 0.316011E-02 -0.422390558413 - 2 0.333152E-03 -0.422399635530 - 3 0.114302E-06 -0.422399737491 - - Energy components [Hartree] Total Energy :: -0.422399737491 - Band Energy :: -0.193019372217 - Kinetic Energy :: 0.475009752129 - Potential Energy :: -0.897409489620 - Virial (-V/T) :: 1.889244348347 - Core Energy :: -0.478923189740 - XC Energy :: -0.248206713182 - Coulomb Energy :: 0.304730165431 - Total Pseudopotential Energy :: -0.971460622099 - Local Pseudopotential Energy :: -0.971460622099 - Nonlocal Pseudopotential Energy :: 0.000000000000 - Confinement :: 0.175276802303 - - Orbital energies State L Occupation Energy[a.u.] Energy[eV] - - 1 0 1.000 -0.193019 -5.252324 - - Re-scaling the density matrix to get the right number of electrons - # Electrons Trace(P) Scaling factor - 8 8.000 1.000 - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000012802 -0.0000012802 - Core density on regular grids: 7.9999999260 -0.0000000740 - Total charge density on r-space grids: -0.0000013541 - Total charge density g-space grids: -0.0000013541 - - - Core Hamiltonian energy: 12.3506752813 - Hartree energy: 18.4153398295 - Exchange-correlation energy: -3.9422530834 - Coulomb (electron-electron) energy: 16.4480097467 - Maximum deviation from MO S-orthonormality 0.1000E+01 - Minimum/Maximum MO magnitude 0.0000E+00 0.0000E+00 - 1 NoMix/Diag. 0.50E+00 0.4 1.14126074 -17.0091284306 -1.70E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016413 -0.0000016413 - Core density on regular grids: 7.9999999260 -0.0000000740 - Total charge density on r-space grids: -0.0000017153 - Total charge density g-space grids: -0.0000017153 - - - Core Hamiltonian energy: 14.4221595465 - Hartree energy: 17.6066113156 - Exchange-correlation energy: -4.1278333163 - Coulomb (electron-electron) energy: 17.4946273649 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.1012E+01 0.1625E+01 - 2 Pulay/Diag. 0.50E+00 0.6 0.37692421 -15.9319529123 1.08E+00 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016733 -0.0000016733 - Core density on regular grids: 7.9999999260 -0.0000000740 - Total charge density on r-space grids: -0.0000017473 - Total charge density g-space grids: -0.0000017473 - - - Core Hamiltonian energy: 12.6312492162 - Hartree energy: 17.9060731497 - Exchange-correlation energy: -4.1360041770 - Coulomb (electron-electron) energy: 17.5498370666 - Maximum deviation from MO S-orthonormality 0.1443E-14 - Minimum/Maximum MO magnitude 0.8331E+00 0.1618E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.08104039 -17.4315722690 -1.50E+00 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016740 -0.0000016740 - Core density on regular grids: 7.9999999260 -0.0000000740 - Total charge density on r-space grids: -0.0000017479 - Total charge density g-space grids: -0.0000017479 - - - Core Hamiltonian energy: 12.9100209779 - Hartree energy: 17.9123059955 - Exchange-correlation energy: -4.1452184298 - Coulomb (electron-electron) energy: 17.6231578406 - Maximum deviation from MO S-orthonormality 0.1998E-14 - Minimum/Maximum MO magnitude 0.8593E+00 0.1598E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.01022197 -17.1557819144 2.76E-01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016706 -0.0000016706 - Core density on regular grids: 7.9999999260 -0.0000000740 - Total charge density on r-space grids: -0.0000017445 - Total charge density g-space grids: -0.0000017445 - - - Core Hamiltonian energy: 12.8597730968 - Hartree energy: 17.9259697675 - Exchange-correlation energy: -4.1445272410 - Coulomb (electron-electron) energy: 17.6302261037 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8547E+00 0.1597E+01 - 5 Pulay/Diag. 0.50E+00 0.5 0.00392885 -17.1916748347 -3.59E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016693 -0.0000016693 - Core density on regular grids: 7.9999999260 -0.0000000740 - Total charge density on r-space grids: -0.0000017433 - Total charge density g-space grids: -0.0000017433 - - - Core Hamiltonian energy: 12.8774914354 - Hartree energy: 17.9305473931 - Exchange-correlation energy: -4.1444537944 - Coulomb (electron-electron) energy: 17.6379190969 - Maximum deviation from MO S-orthonormality 0.4459E-15 - Minimum/Maximum MO magnitude 0.8564E+00 0.1597E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00130980 -17.1693054239 2.24E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016693 -0.0000016693 - Core density on regular grids: 7.9999999260 -0.0000000740 - Total charge density on r-space grids: -0.0000017432 - Total charge density g-space grids: -0.0000017432 - - - Core Hamiltonian energy: 12.8812795139 - Hartree energy: 17.9310748918 - Exchange-correlation energy: -4.1443900639 - Coulomb (electron-electron) energy: 17.6423566869 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8569E+00 0.1597E+01 - 7 Pulay/Diag. 0.50E+00 0.6 0.00059051 -17.1649261163 4.38E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016693 -0.0000016693 - Core density on regular grids: 7.9999999260 -0.0000000740 - Total charge density on r-space grids: -0.0000017432 - Total charge density g-space grids: -0.0000017432 - - - Core Hamiltonian energy: 12.8802943190 - Hartree energy: 17.9322685702 - Exchange-correlation energy: -4.1442126339 - Coulomb (electron-electron) energy: 17.6462649762 - Maximum deviation from MO S-orthonormality 0.2109E-14 - Minimum/Maximum MO magnitude 0.8568E+00 0.1597E+01 - 8 Pulay/Diag. 0.50E+00 0.6 0.00056162 -17.1645402028 3.86E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016694 -0.0000016694 - Core density on regular grids: 7.9999999260 -0.0000000740 - Total charge density on r-space grids: -0.0000017433 - Total charge density g-space grids: -0.0000017433 - - - Core Hamiltonian energy: 12.8810474282 - Hartree energy: 17.9322032846 - Exchange-correlation energy: -4.1441271714 - Coulomb (electron-electron) energy: 17.6475086102 - Maximum deviation from MO S-orthonormality 0.1665E-14 - Minimum/Maximum MO magnitude 0.8569E+00 0.1596E+01 - 9 Pulay/Diag. 0.50E+00 0.6 0.00020889 -17.1637669166 7.73E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016693 -0.0000016693 - Core density on regular grids: 7.9999999260 -0.0000000740 - Total charge density on r-space grids: -0.0000017433 - Total charge density g-space grids: -0.0000017433 - - - Core Hamiltonian energy: 12.8806883968 - Hartree energy: 17.9324248766 - Exchange-correlation energy: -4.1440706979 - Coulomb (electron-electron) energy: 17.6481528211 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8569E+00 0.1596E+01 - 10 Pulay/Diag. 0.50E+00 0.6 0.00008745 -17.1638478825 -8.10E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016694 -0.0000016694 - Core density on regular grids: 7.9999999260 -0.0000000740 - Total charge density on r-space grids: -0.0000017433 - Total charge density g-space grids: -0.0000017433 - - - Core Hamiltonian energy: 12.8809016504 - Hartree energy: 17.9323804338 - Exchange-correlation energy: -4.1440579547 - Coulomb (electron-electron) energy: 17.6484078421 - Maximum deviation from MO S-orthonormality 0.6661E-15 - Minimum/Maximum MO magnitude 0.8570E+00 0.1596E+01 - 11 Pulay/Diag. 0.50E+00 0.6 0.00003405 -17.1636663285 1.82E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016694 -0.0000016694 - Core density on regular grids: 7.9999999260 -0.0000000740 - Total charge density on r-space grids: -0.0000017433 - Total charge density g-space grids: -0.0000017433 - - - Core Hamiltonian energy: 12.8807843422 - Hartree energy: 17.9324276361 - Exchange-correlation energy: -4.1440484980 - Coulomb (electron-electron) energy: 17.6485321661 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8569E+00 0.1596E+01 - 12 Pulay/Diag. 0.50E+00 0.6 0.00001742 -17.1637269776 -6.06E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016694 -0.0000016694 - Core density on regular grids: 7.9999999260 -0.0000000740 - Total charge density on r-space grids: -0.0000017433 - Total charge density g-space grids: -0.0000017433 - - - Core Hamiltonian energy: 12.8808290180 - Hartree energy: 17.9324360677 - Exchange-correlation energy: -4.1440471029 - Coulomb (electron-electron) energy: 17.6485686029 - Maximum deviation from MO S-orthonormality 0.2220E-14 - Minimum/Maximum MO magnitude 0.8570E+00 0.1596E+01 - 13 Pulay/Diag. 0.50E+00 0.6 0.00000474 -17.1636724752 5.45E-05 - - *** SCF run converged in 13 steps *** - - - Electronic density on regular grids: -8.0000016694 -0.0000016694 - Core density on regular grids: 7.9999999260 -0.0000000740 - Total charge density on r-space grids: -0.0000017433 - Total charge density g-space grids: -0.0000017433 - - Overlap energy of the core charge distribution: 0.00000008790619 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.88082901797401 - Hartree energy: 17.93243606773645 - Exchange-correlation energy: -4.14404710293827 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.64856860294379 - - Total energy: -17.16367247523646 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_0.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.624692 -0.624692 - 2 H 2 0.687615 0.312385 - 3 H 2 0.687693 0.312307 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.550 -0.550 - 2 H 2 1.000 0.725 0.275 - 3 H 2 1.000 0.725 0.275 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.74763221804082 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.465603 -0.465603 - 2 H 2 0.767185 0.232815 - 3 H 2 0.767213 0.232787 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.708700 - 2 H 0.354360 - 3 H 0.354338 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.24334376 Y= 1.93627869 Z= -0.91717773 Total= 2.15629459 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.91342913 -0.47446118 -0.32435944 -0.25090680 - Fermi Energy [eV] : -6.827521 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016694 -0.0000016694 - Core density on regular grids: 7.9999999260 -0.0000000740 - Total charge density on r-space grids: -0.0000017433 - Total charge density g-space grids: -0.0000017433 - - - Core Hamiltonian energy: 12.8808364114 - Hartree energy: 17.9324352807 - Exchange-correlation energy: -4.1440483166 - Coulomb (electron-electron) energy: 17.6485942485 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.034968 0.277238 -0.130278 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.091591 0.726228 -0.341297 - 1 1 gth_ppl 0.018040 -0.142963 0.067178 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.017911 0.141965 -0.066682 - 1 1 core_overlap -0.000000 0.000001 -0.000000 - 1 1 rho_core -0.181419 1.432840 -0.672387 - 1 1 rho_elec 0.305100 -2.415992 1.135784 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total -0.002750 0.019318 -0.007681 - - 2 2 overlap -0.045582 -0.223060 -0.097567 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.133677 -0.603450 -0.292479 - 2 2 gth_ppl 0.025063 0.117109 0.054332 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.026203 -0.118049 -0.057336 - 2 2 core_overlap -0.000000 -0.000001 -0.000000 - 2 2 rho_core -0.022255 -0.095034 -0.048456 - 2 2 rho_elec 0.198715 0.905852 0.433629 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.003941 -0.016633 -0.007877 - - 3 2 overlap 0.080549 -0.054178 0.227845 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.225269 -0.122778 0.633776 - 3 2 gth_ppl -0.043102 0.025854 -0.121510 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.044115 -0.023916 0.124018 - 3 2 core_overlap 0.000000 -0.000000 0.000001 - 3 2 rho_core 0.037763 -0.014856 0.102183 - 3 2 rho_elec -0.336791 0.188787 -0.948034 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total 0.007803 -0.001087 0.018279 - - Sum of total 0.001112 0.001598 0.002720 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.163667082526786 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00394075 0.01663323 0.00787723 - 3 2 H -0.00780279 0.00108671 -0.01827857 - SUM OF ATOMIC FORCES -0.00386204 0.01771995 -0.01040134 0.02090693 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - -------- Informations at step = 0 ------------ - Optimization Method = SD - Total Energy = -17.1636670825 - Used time = 9.721 - --------------------------------------------------- - - -------------------------- - OPTIMIZATION STEP: 1 - -------------------------- - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 0 - - B(1) = 1.000000 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016694 -0.0000016694 - Core density on regular grids: 7.9999999260 -0.0000000740 - Total charge density on r-space grids: -0.0000017433 - Total charge density g-space grids: -0.0000017433 - - - Core Hamiltonian energy: 12.8808364114 - Hartree energy: 17.9324352807 - Exchange-correlation energy: -4.1440483166 - Coulomb (electron-electron) energy: 17.6485942485 - Maximum deviation from MO S-orthonormality 0.4441E-15 - Minimum/Maximum MO magnitude 0.8570E+00 0.1596E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00000319 -17.1636670825 -1.72E+01 - - *** SCF run converged in 1 steps *** - - - Electronic density on regular grids: -8.0000016694 -0.0000016694 - Core density on regular grids: 7.9999999260 -0.0000000740 - Total charge density on r-space grids: -0.0000017433 - Total charge density g-space grids: -0.0000017433 - - Overlap energy of the core charge distribution: 0.00000008790619 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.88083641142988 - Hartree energy: 17.93243528069200 - Exchange-correlation energy: -4.14404831664001 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.64859424847884 - - Total energy: -17.16366708252678 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_1.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.624686 -0.624686 - 2 H 2 0.687618 0.312382 - 3 H 2 0.687696 0.312304 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.550 -0.550 - 2 H 2 1.000 0.725 0.275 - 3 H 2 1.000 0.725 0.275 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.74761753857454 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.465600 -0.465600 - 2 H 2 0.767186 0.232814 - 3 H 2 0.767214 0.232786 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.708691 - 2 H 0.354356 - 3 H 0.354333 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.24334097 Y= 1.93625652 Z= -0.91716744 Total= 2.15626998 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.91342631 -0.47445836 -0.32435579 -0.25090352 - Fermi Energy [eV] : -6.827432 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.163667082526779 - - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 0 - - B(1) = 2.000000 - B(2) = -1.000000 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016374 -0.0000016374 - Core density on regular grids: 7.9999997971 -0.0000002029 - Total charge density on r-space grids: -0.0000018403 - Total charge density g-space grids: -0.0000018403 - - - Core Hamiltonian energy: 12.8282202213 - Hartree energy: 17.9599248853 - Exchange-correlation energy: -4.1148956808 - Coulomb (electron-electron) energy: 17.4486858463 - Maximum deviation from MO S-orthonormality 0.6661E-15 - Minimum/Maximum MO magnitude 0.8610E+00 0.1606E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.09314893 -17.1596411102 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016240 -0.0000016240 - Core density on regular grids: 7.9999997971 -0.0000002029 - Total charge density on r-space grids: -0.0000018269 - Total charge density g-space grids: -0.0000018269 - - - Core Hamiltonian energy: 12.5051837406 - Hartree energy: 18.0824375845 - Exchange-correlation energy: -4.0912242853 - Coulomb (electron-electron) energy: 17.3179466441 - Maximum deviation from MO S-orthonormality 0.2220E-14 - Minimum/Maximum MO magnitude 0.8431E+00 0.1507E+01 - 2 Pulay/Diag. 0.50E+00 0.6 0.05242231 -17.3364934962 -1.77E-01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016490 -0.0000016490 - Core density on regular grids: 7.9999997971 -0.0000002029 - Total charge density on r-space grids: -0.0000018519 - Total charge density g-space grids: -0.0000018519 - - - Core Hamiltonian energy: 12.7537750721 - Hartree energy: 18.0647144508 - Exchange-correlation energy: -4.0927055638 - Coulomb (electron-electron) energy: 17.3306325021 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8654E+00 0.1514E+01 - 3 Pulay/Diag. 0.50E+00 0.6 0.01721066 -17.1071065770 2.29E-01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016487 -0.0000016487 - Core density on regular grids: 7.9999997971 -0.0000002029 - Total charge density on r-space grids: -0.0000018516 - Total charge density g-space grids: -0.0000018516 - - - Core Hamiltonian energy: 12.6958425307 - Hartree energy: 18.0652926045 - Exchange-correlation energy: -4.0921474598 - Coulomb (electron-electron) energy: 17.3267940361 - Maximum deviation from MO S-orthonormality 0.8882E-15 - Minimum/Maximum MO magnitude 0.8602E+00 0.1519E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00188574 -17.1639028607 -5.68E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016488 -0.0000016488 - Core density on regular grids: 7.9999997971 -0.0000002029 - Total charge density on r-space grids: -0.0000018517 - Total charge density g-space grids: -0.0000018517 - - - Core Hamiltonian energy: 12.7013698981 - Hartree energy: 18.0644396089 - Exchange-correlation energy: -4.0920991749 - Coulomb (electron-electron) energy: 17.3261930225 - Maximum deviation from MO S-orthonormality 0.2331E-14 - Minimum/Maximum MO magnitude 0.8606E+00 0.1518E+01 - 5 Pulay/Diag. 0.50E+00 0.5 0.00038991 -17.1591802039 4.72E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016489 -0.0000016489 - Core density on regular grids: 7.9999997971 -0.0000002029 - Total charge density on r-space grids: -0.0000018518 - Total charge density g-space grids: -0.0000018518 - - - Core Hamiltonian energy: 12.7000671319 - Hartree energy: 18.0640166000 - Exchange-correlation energy: -4.0920358930 - Coulomb (electron-electron) energy: 17.3255116183 - Maximum deviation from MO S-orthonormality 0.3553E-14 - Minimum/Maximum MO magnitude 0.8605E+00 0.1518E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00015544 -17.1608426971 -1.66E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016489 -0.0000016489 - Core density on regular grids: 7.9999997971 -0.0000002029 - Total charge density on r-space grids: -0.0000018518 - Total charge density g-space grids: -0.0000018518 - - - Core Hamiltonian energy: 12.6995917089 - Hartree energy: 18.0639071702 - Exchange-correlation energy: -4.0920066771 - Coulomb (electron-electron) energy: 17.3251158528 - Maximum deviation from MO S-orthonormality 0.1998E-14 - Minimum/Maximum MO magnitude 0.8605E+00 0.1518E+01 - 7 Pulay/Diag. 0.50E+00 0.6 0.00004638 -17.1613983340 -5.56E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016489 -0.0000016489 - Core density on regular grids: 7.9999997971 -0.0000002029 - Total charge density on r-space grids: -0.0000018518 - Total charge density g-space grids: -0.0000018518 - - - Core Hamiltonian energy: 12.6995511347 - Hartree energy: 18.0638682574 - Exchange-correlation energy: -4.0919902591 - Coulomb (electron-electron) energy: 17.3248717595 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8605E+00 0.1519E+01 - 8 Pulay/Diag. 0.50E+00 0.6 0.00003099 -17.1614614029 -6.31E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016489 -0.0000016489 - Core density on regular grids: 7.9999997971 -0.0000002029 - Total charge density on r-space grids: -0.0000018518 - Total charge density g-space grids: -0.0000018518 - - - Core Hamiltonian energy: 12.6995443923 - Hartree energy: 18.0638561664 - Exchange-correlation energy: -4.0919850421 - Coulomb (electron-electron) energy: 17.3247761014 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8605E+00 0.1519E+01 - 9 Pulay/Diag. 0.50E+00 0.6 0.00001176 -17.1614750194 -1.36E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016489 -0.0000016489 - Core density on regular grids: 7.9999997971 -0.0000002029 - Total charge density on r-space grids: -0.0000018518 - Total charge density g-space grids: -0.0000018518 - - - Core Hamiltonian energy: 12.6995441181 - Hartree energy: 18.0638552434 - Exchange-correlation energy: -4.0919826577 - Coulomb (electron-electron) energy: 17.3247293785 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8605E+00 0.1519E+01 - 10 Pulay/Diag. 0.50E+00 0.6 0.00000549 -17.1614738322 1.19E-06 - - *** SCF run converged in 10 steps *** - - - Electronic density on regular grids: -8.0000016489 -0.0000016489 - Core density on regular grids: 7.9999997971 -0.0000002029 - Total charge density on r-space grids: -0.0000018518 - Total charge density g-space grids: -0.0000018518 - - Overlap energy of the core charge distribution: 0.00000000989725 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.69954411811349 - Hartree energy: 18.06385524344191 - Exchange-correlation energy: -4.09198265770861 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.32472937853851 - - Total energy: -17.16147383217080 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_1.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.628135 -0.628135 - 2 H 2 0.685789 0.314211 - 3 H 2 0.686076 0.313924 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.563 -0.563 - 2 H 2 1.000 0.719 0.281 - 3 H 2 1.000 0.718 0.282 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.52384837867167 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.499092 -0.499092 - 2 H 2 0.750930 0.249070 - 3 H 2 0.749978 0.250022 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.683573 - 2 H 0.342036 - 3 H 0.341535 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.25429238 Y= 1.96104860 Z= -0.94021148 Total= 2.18960587 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.88938045 -0.45597197 -0.32014378 -0.24578413 - Fermi Energy [eV] : -6.688126 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.161473832170799 - - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 1 - - B(1) = 2.500000 - B(2) = -2.000000 - B(3) = 0.500000 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016831 -0.0000016831 - Core density on regular grids: 7.9999997218 -0.0000002782 - Total charge density on r-space grids: -0.0000019613 - Total charge density g-space grids: -0.0000019613 - - - Core Hamiltonian energy: 12.7278275014 - Hartree energy: 18.1465101073 - Exchange-correlation energy: -4.1412273722 - Coulomb (electron-electron) energy: 17.6912516089 - Maximum deviation from MO S-orthonormality 0.3331E-15 - Minimum/Maximum MO magnitude 0.8501E+00 0.1396E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.35670575 -17.0997779604 -1.71E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000017468 -0.0000017468 - Core density on regular grids: 7.9999997218 -0.0000002782 - Total charge density on r-space grids: -0.0000020250 - Total charge density g-space grids: -0.0000020250 - - - Core Hamiltonian energy: 13.9559148082 - Hartree energy: 17.6634922728 - Exchange-correlation energy: -4.2322411777 - Coulomb (electron-electron) energy: 18.1869653662 - Maximum deviation from MO S-orthonormality 0.1665E-14 - Minimum/Maximum MO magnitude 0.9275E+00 0.1788E+01 - 2 Pulay/Diag. 0.50E+00 0.6 0.17256417 -16.4457222936 6.54E-01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016454 -0.0000016454 - Core density on regular grids: 7.9999997218 -0.0000002782 - Total charge density on r-space grids: -0.0000019236 - Total charge density g-space grids: -0.0000019236 - - - Core Hamiltonian energy: 13.1642910890 - Hartree energy: 17.7016467433 - Exchange-correlation energy: -4.2365601910 - Coulomb (electron-electron) energy: 18.1996776537 - Maximum deviation from MO S-orthonormality 0.3109E-14 - Minimum/Maximum MO magnitude 0.8443E+00 0.1760E+01 - 3 Pulay/Diag. 0.50E+00 0.6 0.05554014 -17.2035105556 -7.58E-01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016515 -0.0000016515 - Core density on regular grids: 7.9999997218 -0.0000002782 - Total charge density on r-space grids: -0.0000019297 - Total charge density g-space grids: -0.0000019297 - - - Core Hamiltonian energy: 13.2762859051 - Hartree energy: 17.6900793945 - Exchange-correlation energy: -4.2403440928 - Coulomb (electron-electron) energy: 18.2243932981 - Maximum deviation from MO S-orthonormality 0.1998E-14 - Minimum/Maximum MO magnitude 0.8564E+00 0.1729E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.01055538 -17.1068669901 9.66E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016510 -0.0000016510 - Core density on regular grids: 7.9999997218 -0.0000002782 - Total charge density on r-space grids: -0.0000019292 - Total charge density g-space grids: -0.0000019292 - - - Core Hamiltonian energy: 13.2385936387 - Hartree energy: 17.6938472529 - Exchange-correlation energy: -4.2405207391 - Coulomb (electron-electron) energy: 18.2275870261 - Maximum deviation from MO S-orthonormality 0.6758E-15 - Minimum/Maximum MO magnitude 0.8526E+00 0.1734E+01 - 5 Pulay/Diag. 0.50E+00 0.6 0.00166654 -17.1409680444 -3.41E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016503 -0.0000016503 - Core density on regular grids: 7.9999997218 -0.0000002782 - Total charge density on r-space grids: -0.0000019285 - Total charge density g-space grids: -0.0000019285 - - - Core Hamiltonian energy: 13.2430139518 - Hartree energy: 17.6956844075 - Exchange-correlation energy: -4.2406882850 - Coulomb (electron-electron) energy: 18.2306392073 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8531E+00 0.1733E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00065723 -17.1348781226 6.09E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016502 -0.0000016502 - Core density on regular grids: 7.9999997218 -0.0000002782 - Total charge density on r-space grids: -0.0000019284 - Total charge density g-space grids: -0.0000019284 - - - Core Hamiltonian energy: 13.2445182924 - Hartree energy: 17.6959618258 - Exchange-correlation energy: -4.2407444489 - Coulomb (electron-electron) energy: 18.2321504352 - Maximum deviation from MO S-orthonormality 0.1887E-14 - Minimum/Maximum MO magnitude 0.8532E+00 0.1733E+01 - 7 Pulay/Diag. 0.50E+00 0.6 0.00017923 -17.1331525275 1.73E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016501 -0.0000016501 - Core density on regular grids: 7.9999997218 -0.0000002782 - Total charge density on r-space grids: -0.0000019283 - Total charge density g-space grids: -0.0000019283 - - - Core Hamiltonian energy: 13.2444357834 - Hartree energy: 17.6962616596 - Exchange-correlation energy: -4.2407666091 - Coulomb (electron-electron) energy: 18.2334399135 - Maximum deviation from MO S-orthonormality 0.6661E-15 - Minimum/Maximum MO magnitude 0.8532E+00 0.1733E+01 - 8 Pulay/Diag. 0.50E+00 0.6 0.00016873 -17.1329573629 1.95E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016501 -0.0000016501 - Core density on regular grids: 7.9999997218 -0.0000002782 - Total charge density on r-space grids: -0.0000019283 - Total charge density g-space grids: -0.0000019283 - - - Core Hamiltonian energy: 13.2445419242 - Hartree energy: 17.6962495089 - Exchange-correlation energy: -4.2407675013 - Coulomb (electron-electron) energy: 18.2338443511 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8532E+00 0.1732E+01 - 9 Pulay/Diag. 0.50E+00 0.6 0.00004880 -17.1328642651 9.31E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016501 -0.0000016501 - Core density on regular grids: 7.9999997218 -0.0000002782 - Total charge density on r-space grids: -0.0000019283 - Total charge density g-space grids: -0.0000019283 - - - Core Hamiltonian energy: 13.2444612981 - Hartree energy: 17.6962962406 - Exchange-correlation energy: -4.2407670033 - Coulomb (electron-electron) energy: 18.2341031759 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8532E+00 0.1732E+01 - 10 Pulay/Diag. 0.50E+00 0.6 0.00002857 -17.1328976616 -3.34E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016501 -0.0000016501 - Core density on regular grids: 7.9999997218 -0.0000002782 - Total charge density on r-space grids: -0.0000019283 - Total charge density g-space grids: -0.0000019283 - - - Core Hamiltonian energy: 13.2444818942 - Hartree energy: 17.6962983370 - Exchange-correlation energy: -4.2407661308 - Coulomb (electron-electron) energy: 18.2341854114 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8532E+00 0.1732E+01 - 11 Pulay/Diag. 0.50E+00 0.6 0.00000781 -17.1328740965 2.36E-05 - - *** SCF run converged in 11 steps *** - - - Electronic density on regular grids: -8.0000016501 -0.0000016501 - Core density on regular grids: 7.9999997218 -0.0000002782 - Total charge density on r-space grids: -0.0000019283 - Total charge density g-space grids: -0.0000019283 - - Overlap energy of the core charge distribution: 0.00000234899953 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 13.24448189418318 - Hartree energy: 17.69629833702024 - Exchange-correlation energy: -4.24076613080539 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 18.23418541143111 - - Total energy: -17.13287409651727 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_1.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.599210 -0.599210 - 2 H 2 0.700173 0.299827 - 3 H 2 0.700617 0.299383 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.517 -0.517 - 2 H 2 1.000 0.741 0.259 - 3 H 2 1.000 0.742 0.258 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 14.19176615005982 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.393494 -0.393494 - 2 H 2 0.801893 0.198107 - 3 H 2 0.804613 0.195387 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.751457 - 2 H 0.375346 - 3 H 0.376109 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.22197523 Y= 1.88073441 Z= -0.87089261 Total= 2.08443970 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.96022776 -0.50760908 -0.33253531 -0.26035823 - Fermi Energy [eV] : -7.084708 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.132874096517270 - - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - ******************************************************************************* - *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 3 *** - ******************************************************************************* - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 2 - - B(1) = 2.800000 - B(2) = -2.800000 - B(3) = 1.200000 - B(4) = -0.200000 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016389 -0.0000016389 - Core density on regular grids: 7.9999999260 -0.0000000740 - Total charge density on r-space grids: -0.0000017129 - Total charge density g-space grids: -0.0000017129 - - - Core Hamiltonian energy: 13.8930525811 - Hartree energy: 17.1852388830 - Exchange-correlation energy: -4.3066675112 - Coulomb (electron-electron) energy: 18.5035918866 - Maximum deviation from MO S-orthonormality 0.2220E-15 - Minimum/Maximum MO magnitude 0.8154E+00 0.2663E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.81656101 -17.0612665052 -1.71E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000015171 -0.0000015171 - Core density on regular grids: 7.9999999260 -0.0000000740 - Total charge density on r-space grids: -0.0000015911 - Total charge density g-space grids: -0.0000015911 - - - Core Hamiltonian energy: 11.6277610209 - Hartree energy: 18.0094656148 - Exchange-correlation energy: -4.1421543237 - Coulomb (electron-electron) energy: 17.6135612625 - Maximum deviation from MO S-orthonormality 0.1887E-14 - Minimum/Maximum MO magnitude 0.7461E+00 0.1496E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.32206409 -18.3378181460 -1.28E+00 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016716 -0.0000016716 - Core density on regular grids: 7.9999999260 -0.0000000740 - Total charge density on r-space grids: -0.0000017456 - Total charge density g-space grids: -0.0000017456 - - - Core Hamiltonian energy: 13.1738689499 - Hartree energy: 17.9228471195 - Exchange-correlation energy: -4.1493323492 - Coulomb (electron-electron) energy: 17.6893223508 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8849E+00 0.1563E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.10971166 -16.8855067378 1.45E+00 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016679 -0.0000016679 - Core density on regular grids: 7.9999999260 -0.0000000740 - Total charge density on r-space grids: -0.0000017419 - Total charge density g-space grids: -0.0000017419 - - - Core Hamiltonian energy: 12.8337209287 - Hartree energy: 17.9405996522 - Exchange-correlation energy: -4.1449239734 - Coulomb (electron-electron) energy: 17.6600909246 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8528E+00 0.1603E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.01798009 -17.2034938506 -3.18E-01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016686 -0.0000016686 - Core density on regular grids: 7.9999999260 -0.0000000740 - Total charge density on r-space grids: -0.0000017425 - Total charge density g-space grids: -0.0000017425 - - - Core Hamiltonian energy: 12.8913125780 - Hartree energy: 17.9354744302 - Exchange-correlation energy: -4.1447743355 - Coulomb (electron-electron) energy: 17.6572837045 - Maximum deviation from MO S-orthonormality 0.1998E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1594E+01 - 5 Pulay/Diag. 0.50E+00 0.5 0.00242339 -17.1508777852 5.26E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016692 -0.0000016692 - Core density on regular grids: 7.9999999260 -0.0000000740 - Total charge density on r-space grids: -0.0000017431 - Total charge density g-space grids: -0.0000017431 - - - Core Hamiltonian energy: 12.8832297678 - Hartree energy: 17.9333856393 - Exchange-correlation energy: -4.1444256555 - Coulomb (electron-electron) energy: 17.6535682059 - Maximum deviation from MO S-orthonormality 0.1443E-14 - Minimum/Maximum MO magnitude 0.8572E+00 0.1596E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00081669 -17.1607007064 -9.82E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016694 -0.0000016694 - Core density on regular grids: 7.9999999260 -0.0000000740 - Total charge density on r-space grids: -0.0000017434 - Total charge density g-space grids: -0.0000017434 - - - Core Hamiltonian energy: 12.8810193245 - Hartree energy: 17.9327757723 - Exchange-correlation energy: -4.1442367200 - Coulomb (electron-electron) energy: 17.6512697697 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8570E+00 0.1596E+01 - 7 Pulay/Diag. 0.50E+00 0.6 0.00027040 -17.1633320812 -2.63E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016694 -0.0000016694 - Core density on regular grids: 7.9999999260 -0.0000000740 - Total charge density on r-space grids: -0.0000017433 - Total charge density g-space grids: -0.0000017433 - - - Core Hamiltonian energy: 12.8808084295 - Hartree energy: 17.9325225334 - Exchange-correlation energy: -4.1441158098 - Coulomb (electron-electron) energy: 17.6496678370 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8570E+00 0.1596E+01 - 8 Pulay/Diag. 0.50E+00 0.6 0.00019397 -17.1636753049 -3.43E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016694 -0.0000016694 - Core density on regular grids: 7.9999999260 -0.0000000740 - Total charge density on r-space grids: -0.0000017433 - Total charge density g-space grids: -0.0000017433 - - - Core Hamiltonian energy: 12.8807816154 - Hartree energy: 17.9324701687 - Exchange-correlation energy: -4.1440777438 - Coulomb (electron-electron) energy: 17.6490989878 - Maximum deviation from MO S-orthonormality 0.1443E-14 - Minimum/Maximum MO magnitude 0.8570E+00 0.1596E+01 - 9 Pulay/Diag. 0.50E+00 0.6 0.00006461 -17.1637164178 -4.11E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016694 -0.0000016694 - Core density on regular grids: 7.9999999260 -0.0000000740 - Total charge density on r-space grids: -0.0000017433 - Total charge density g-space grids: -0.0000017433 - - - Core Hamiltonian energy: 12.8808039577 - Hartree energy: 17.9324587459 - Exchange-correlation energy: -4.1440601076 - Coulomb (electron-electron) energy: 17.6488213014 - Maximum deviation from MO S-orthonormality 0.9992E-15 - Minimum/Maximum MO magnitude 0.8570E+00 0.1596E+01 - 10 Pulay/Diag. 0.50E+00 0.6 0.00002902 -17.1636878620 2.86E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016694 -0.0000016694 - Core density on regular grids: 7.9999999260 -0.0000000740 - Total charge density on r-space grids: -0.0000017433 - Total charge density g-space grids: -0.0000017433 - - - Core Hamiltonian energy: 12.8808302491 - Hartree energy: 17.9324342055 - Exchange-correlation energy: -4.1440511169 - Coulomb (electron-electron) energy: 17.6486503390 - Maximum deviation from MO S-orthonormality 0.1221E-14 - Minimum/Maximum MO magnitude 0.8570E+00 0.1596E+01 - 11 Pulay/Diag. 0.50E+00 0.6 0.00001741 -17.1636771203 1.07E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016694 -0.0000016694 - Core density on regular grids: 7.9999999260 -0.0000000740 - Total charge density on r-space grids: -0.0000017433 - Total charge density g-space grids: -0.0000017433 - - - Core Hamiltonian energy: 12.8808188898 - Hartree energy: 17.9324459808 - Exchange-correlation energy: -4.1440490624 - Coulomb (electron-electron) energy: 17.6486252051 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8570E+00 0.1596E+01 - 12 Pulay/Diag. 0.50E+00 0.6 0.00000536 -17.1636746497 2.47E-06 - - *** SCF run converged in 12 steps *** - - - Electronic density on regular grids: -8.0000016694 -0.0000016694 - Core density on regular grids: 7.9999999260 -0.0000000740 - Total charge density on r-space grids: -0.0000017433 - Total charge density g-space grids: -0.0000017433 - - Overlap energy of the core charge distribution: 0.00000008790619 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.88081888982952 - Hartree energy: 17.93244598082055 - Exchange-correlation energy: -4.14404906235695 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.64862520509356 - - Total energy: -17.16367464971554 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_1.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.624686 -0.624686 - 2 H 2 0.687618 0.312382 - 3 H 2 0.687696 0.312304 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.550 -0.550 - 2 H 2 1.000 0.725 0.275 - 3 H 2 1.000 0.725 0.275 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.74763476102111 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.465600 -0.465600 - 2 H 2 0.767186 0.232814 - 3 H 2 0.767214 0.232786 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.708690 - 2 H 0.354355 - 3 H 0.354333 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.24334015 Y= 1.93625374 Z= -0.91716502 Total= 2.15626637 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.91342257 -0.47445442 -0.32435183 -0.25089971 - Fermi Energy [eV] : -6.827328 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016694 -0.0000016694 - Core density on regular grids: 7.9999999260 -0.0000000740 - Total charge density on r-space grids: -0.0000017433 - Total charge density g-space grids: -0.0000017433 - - - Core Hamiltonian energy: 12.8808393824 - Hartree energy: 17.9324324452 - Exchange-correlation energy: -4.1440484521 - Coulomb (electron-electron) energy: 17.6485940808 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.034968 0.277235 -0.130277 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.091591 0.726228 -0.341297 - 1 1 gth_ppl 0.018040 -0.142963 0.067178 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.017911 0.141965 -0.066682 - 1 1 core_overlap -0.000000 0.000001 -0.000000 - 1 1 rho_core -0.181418 1.432835 -0.672383 - 1 1 rho_elec 0.305099 -2.415985 1.135780 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total -0.002750 0.019316 -0.007681 - - 2 2 overlap -0.045581 -0.223057 -0.097566 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.133677 -0.603450 -0.292478 - 2 2 gth_ppl 0.025062 0.117109 0.054332 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.026203 -0.118049 -0.057336 - 2 2 core_overlap -0.000000 -0.000001 -0.000000 - 2 2 rho_core -0.022255 -0.095035 -0.048455 - 2 2 rho_elec 0.198714 0.905851 0.433627 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.003940 -0.016632 -0.007877 - - 3 2 overlap 0.080549 -0.054178 0.227843 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.225268 -0.122778 0.633776 - 3 2 gth_ppl -0.043102 0.025854 -0.121510 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.044114 -0.023916 0.124018 - 3 2 core_overlap 0.000000 -0.000000 0.000001 - 3 2 rho_core 0.037763 -0.014857 0.102183 - 3 2 rho_elec -0.336790 0.188788 -0.948032 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total 0.007802 -0.001087 0.018277 - - Sum of total 0.001112 0.001598 0.002720 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.163667082526253 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00394044 0.01663207 0.00787651 - 3 2 H -0.00780235 0.00108664 -0.01827734 - SUM OF ATOMIC FORCES -0.00386191 0.01771871 -0.01040083 0.02090560 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000017250 -0.0000017250 - Core density on regular grids: 7.9999997526 -0.0000002474 - Total charge density on r-space grids: -0.0000019723 - Total charge density g-space grids: -0.0000019723 - - - Core Hamiltonian energy: 11.7810767684 - Hartree energy: 18.9177267148 - Exchange-correlation energy: -3.9251570249 - Coulomb (electron-electron) energy: 16.4269392978 - Maximum deviation from MO S-orthonormality 0.8882E-15 - Minimum/Maximum MO magnitude 0.6187E+00 0.1064E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.65602547 -17.0592440578 -1.71E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000018665 -0.0000018665 - Core density on regular grids: 7.9999997526 -0.0000002474 - Total charge density on r-space grids: -0.0000021138 - Total charge density g-space grids: -0.0000021138 - - - Core Hamiltonian energy: 14.4358396262 - Hartree energy: 17.8567365245 - Exchange-correlation energy: -4.1164942243 - Coulomb (electron-electron) energy: 17.4792051162 - Maximum deviation from MO S-orthonormality 0.8882E-15 - Minimum/Maximum MO magnitude 0.1022E+01 0.1629E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.42094204 -15.6568085897 1.40E+00 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016681 -0.0000016681 - Core density on regular grids: 7.9999997526 -0.0000002474 - Total charge density on r-space grids: -0.0000019155 - Total charge density g-space grids: -0.0000019155 - - - Core Hamiltonian energy: 12.4524392226 - Hartree energy: 17.9818389046 - Exchange-correlation energy: -4.1119735571 - Coulomb (electron-electron) energy: 17.4296562895 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8268E+00 0.1600E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.12091188 -17.5105859460 -1.85E+00 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016683 -0.0000016683 - Core density on regular grids: 7.9999997526 -0.0000002474 - Total charge density on r-space grids: -0.0000019157 - Total charge density g-space grids: -0.0000019157 - - - Core Hamiltonian energy: 12.8072391523 - Hartree energy: 17.9872049081 - Exchange-correlation energy: -4.1166569764 - Coulomb (electron-electron) energy: 17.4637604700 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8601E+00 0.1555E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.01071531 -17.1551034320 3.55E-01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016678 -0.0000016678 - Core density on regular grids: 7.9999997526 -0.0000002474 - Total charge density on r-space grids: -0.0000019152 - Total charge density g-space grids: -0.0000019152 - - - Core Hamiltonian energy: 12.7732411401 - Hartree energy: 17.9944542662 - Exchange-correlation energy: -4.1169928056 - Coulomb (electron-electron) energy: 17.4700648035 - Maximum deviation from MO S-orthonormality 0.3109E-14 - Minimum/Maximum MO magnitude 0.8573E+00 0.1560E+01 - 5 Pulay/Diag. 0.50E+00 0.5 0.00331085 -17.1821879153 -2.71E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016669 -0.0000016669 - Core density on regular grids: 7.9999997526 -0.0000002474 - Total charge density on r-space grids: -0.0000019143 - Total charge density g-space grids: -0.0000019143 - - - Core Hamiltonian energy: 12.7826044150 - Hartree energy: 17.9982368385 - Exchange-correlation energy: -4.1172591974 - Coulomb (electron-electron) energy: 17.4759325200 - Maximum deviation from MO S-orthonormality 0.1110E-14 - Minimum/Maximum MO magnitude 0.8582E+00 0.1558E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00133765 -17.1693084599 1.29E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016667 -0.0000016667 - Core density on regular grids: 7.9999997526 -0.0000002474 - Total charge density on r-space grids: -0.0000019140 - Total charge density g-space grids: -0.0000019140 - - - Core Hamiltonian energy: 12.7862612342 - Hartree energy: 17.9990595393 - Exchange-correlation energy: -4.1173407129 - Coulomb (electron-electron) energy: 17.4793800392 - Maximum deviation from MO S-orthonormality 0.2220E-14 - Minimum/Maximum MO magnitude 0.8585E+00 0.1557E+01 - 7 Pulay/Diag. 0.50E+00 0.6 0.00044932 -17.1649104554 4.40E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016667 -0.0000016667 - Core density on regular grids: 7.9999997526 -0.0000002474 - Total charge density on r-space grids: -0.0000019140 - Total charge density g-space grids: -0.0000019140 - - - Core Hamiltonian energy: 12.7862887250 - Hartree energy: 17.9996020701 - Exchange-correlation energy: -4.1173561763 - Coulomb (electron-electron) energy: 17.4817195626 - Maximum deviation from MO S-orthonormality 0.4441E-14 - Minimum/Maximum MO magnitude 0.8586E+00 0.1557E+01 - 8 Pulay/Diag. 0.50E+00 0.6 0.00031926 -17.1643558972 5.55E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016667 -0.0000016667 - Core density on regular grids: 7.9999997526 -0.0000002474 - Total charge density on r-space grids: -0.0000019141 - Total charge density g-space grids: -0.0000019141 - - - Core Hamiltonian energy: 12.7865489979 - Hartree energy: 17.9995919714 - Exchange-correlation energy: -4.1173420226 - Coulomb (electron-electron) energy: 17.4825761480 - Maximum deviation from MO S-orthonormality 0.1221E-14 - Minimum/Maximum MO magnitude 0.8586E+00 0.1557E+01 - 9 Pulay/Diag. 0.50E+00 0.6 0.00010877 -17.1640915693 2.64E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016667 -0.0000016667 - Core density on regular grids: 7.9999997526 -0.0000002474 - Total charge density on r-space grids: -0.0000019141 - Total charge density g-space grids: -0.0000019141 - - - Core Hamiltonian energy: 12.7863742840 - Hartree energy: 17.9996927864 - Exchange-correlation energy: -4.1173345729 - Coulomb (electron-electron) energy: 17.4830833770 - Maximum deviation from MO S-orthonormality 0.2331E-14 - Minimum/Maximum MO magnitude 0.8586E+00 0.1557E+01 - 10 Pulay/Diag. 0.50E+00 0.6 0.00005875 -17.1641580185 -6.64E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016667 -0.0000016667 - Core density on regular grids: 7.9999997526 -0.0000002474 - Total charge density on r-space grids: -0.0000019141 - Total charge density g-space grids: -0.0000019141 - - - Core Hamiltonian energy: 12.7864389785 - Hartree energy: 17.9996845892 - Exchange-correlation energy: -4.1173300985 - Coulomb (electron-electron) energy: 17.4832139334 - Maximum deviation from MO S-orthonormality 0.2442E-14 - Minimum/Maximum MO magnitude 0.8586E+00 0.1557E+01 - 11 Pulay/Diag. 0.50E+00 0.6 0.00001449 -17.1640970467 6.10E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016667 -0.0000016667 - Core density on regular grids: 7.9999997526 -0.0000002474 - Total charge density on r-space grids: -0.0000019141 - Total charge density g-space grids: -0.0000019141 - - - Core Hamiltonian energy: 12.7864076938 - Hartree energy: 17.9996866843 - Exchange-correlation energy: -4.1173291918 - Coulomb (electron-electron) energy: 17.4832731791 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8586E+00 0.1557E+01 - 12 Pulay/Diag. 0.50E+00 0.6 0.00000563 -17.1641253297 -2.83E-05 - - *** SCF run converged in 12 steps *** - - - Electronic density on regular grids: -8.0000016667 -0.0000016667 - Core density on regular grids: 7.9999997526 -0.0000002474 - Total charge density on r-space grids: -0.0000019141 - Total charge density g-space grids: -0.0000019141 - - Overlap energy of the core charge distribution: 0.00000002993139 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.78640769380677 - Hartree energy: 17.99968668426499 - Exchange-correlation energy: -4.11732919182507 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.48327317906260 - - Total energy: -17.16412532973675 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_1.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.627345 -0.627345 - 2 H 2 0.686248 0.313752 - 3 H 2 0.686407 0.313593 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.557 -0.557 - 2 H 2 1.000 0.722 0.278 - 3 H 2 1.000 0.721 0.279 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.63137546178251 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.483252 -0.483252 - 2 H 2 0.758632 0.241368 - 3 H 2 0.758116 0.241884 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.696064 - 2 H 0.348161 - 3 H 0.347901 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.24904778 Y= 1.94967989 Z= -0.92928126 Total= 2.17412974 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90097383 -0.46503246 -0.32217784 -0.24827817 - Fermi Energy [eV] : -6.755993 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016667 -0.0000016667 - Core density on regular grids: 7.9999997526 -0.0000002474 - Total charge density on r-space grids: -0.0000019141 - Total charge density g-space grids: -0.0000019141 - - - Core Hamiltonian energy: 12.7864012629 - Hartree energy: 17.9996979886 - Exchange-correlation energy: -4.1173286570 - Coulomb (electron-electron) energy: 17.4833033218 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.033321 0.261064 -0.122877 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.084987 0.668170 -0.313749 - 1 1 gth_ppl 0.016153 -0.127321 0.059638 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.015795 0.124613 -0.058312 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.181015 1.410611 -0.663707 - 1 1 rho_elec 0.300181 -2.346218 1.105665 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total 0.001216 -0.009081 0.006658 - - 2 2 overlap -0.043627 -0.211457 -0.093317 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.125194 -0.559438 -0.273634 - 2 2 gth_ppl 0.022655 0.105003 0.049048 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.023196 -0.104132 -0.050622 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.015096 -0.059985 -0.032378 - 2 2 rho_elec 0.186076 0.840057 0.405602 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total 0.001619 0.010048 0.004699 - - 3 2 overlap 0.076947 -0.049607 0.216194 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.210180 -0.108733 0.587383 - 3 2 gth_ppl -0.038808 0.022318 -0.108686 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.038992 -0.020480 0.108934 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.024285 -0.008467 0.065617 - 3 2 rho_elec -0.314332 0.167706 -0.878947 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total -0.002735 0.002738 -0.009505 - - Sum of total 0.000099 0.003704 0.001852 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164119921466465 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H -0.00161871 -0.01004772 -0.00469907 - 3 2 H 0.00273531 -0.00273812 0.00950473 - SUM OF ATOMIC FORCES 0.00111660 -0.01278584 0.00480566 0.01370470 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016511 -0.0000016511 - Core density on regular grids: 7.9999997913 -0.0000002087 - Total charge density on r-space grids: -0.0000018598 - Total charge density g-space grids: -0.0000018598 - - - Core Hamiltonian energy: 13.2247496041 - Hartree energy: 17.6540509402 - Exchange-correlation energy: -4.1955687658 - Coulomb (electron-electron) energy: 17.9094340381 - Maximum deviation from MO S-orthonormality 0.3331E-15 - Minimum/Maximum MO magnitude 0.8655E+00 0.1817E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.25607537 -17.1496587234 -1.71E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000015969 -0.0000015969 - Core density on regular grids: 7.9999997913 -0.0000002087 - Total charge density on r-space grids: -0.0000018056 - Total charge density g-space grids: -0.0000018056 - - - Core Hamiltonian energy: 12.2447991630 - Hartree energy: 18.0234009555 - Exchange-correlation energy: -4.1242625988 - Coulomb (electron-electron) energy: 17.5188116136 - Maximum deviation from MO S-orthonormality 0.1998E-14 - Minimum/Maximum MO magnitude 0.8058E+00 0.1536E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.14812337 -17.6889529824 -5.39E-01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016636 -0.0000016636 - Core density on regular grids: 7.9999997913 -0.0000002087 - Total charge density on r-space grids: -0.0000018723 - Total charge density g-space grids: -0.0000018723 - - - Core Hamiltonian energy: 12.9617042269 - Hartree energy: 17.9780326978 - Exchange-correlation energy: -4.1282203236 - Coulomb (electron-electron) energy: 17.5548567452 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8714E+00 0.1558E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.04632243 -17.0213739009 6.68E-01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016635 -0.0000016635 - Core density on regular grids: 7.9999997913 -0.0000002087 - Total charge density on r-space grids: -0.0000018722 - Total charge density g-space grids: -0.0000018722 - - - Core Hamiltonian energy: 12.8096685995 - Hartree energy: 17.9797836951 - Exchange-correlation energy: -4.1270192799 - Coulomb (electron-electron) energy: 17.5462257845 - Maximum deviation from MO S-orthonormality 0.6661E-15 - Minimum/Maximum MO magnitude 0.8573E+00 0.1573E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00488297 -17.1704574872 -1.49E-01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016637 -0.0000016637 - Core density on regular grids: 7.9999997913 -0.0000002087 - Total charge density on r-space grids: -0.0000018725 - Total charge density g-space grids: -0.0000018725 - - - Core Hamiltonian energy: 12.8230351877 - Hartree energy: 17.9777182551 - Exchange-correlation energy: -4.1269034969 - Coulomb (electron-electron) energy: 17.5447121052 - Maximum deviation from MO S-orthonormality 0.2109E-14 - Minimum/Maximum MO magnitude 0.8584E+00 0.1570E+01 - 5 Pulay/Diag. 0.50E+00 0.6 0.00098556 -17.1590405561 1.14E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016640 -0.0000016640 - Core density on regular grids: 7.9999997913 -0.0000002087 - Total charge density on r-space grids: -0.0000018727 - Total charge density g-space grids: -0.0000018727 - - - Core Hamiltonian energy: 12.8199035999 - Hartree energy: 17.9767462865 - Exchange-correlation energy: -4.1267437553 - Coulomb (electron-electron) energy: 17.5429882561 - Maximum deviation from MO S-orthonormality 0.9992E-15 - Minimum/Maximum MO magnitude 0.8581E+00 0.1570E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00037165 -17.1629843709 -3.94E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016641 -0.0000016641 - Core density on regular grids: 7.9999997913 -0.0000002087 - Total charge density on r-space grids: -0.0000018728 - Total charge density g-space grids: -0.0000018728 - - - Core Hamiltonian energy: 12.8188849706 - Hartree energy: 17.9764564695 - Exchange-correlation energy: -4.1266614039 - Coulomb (electron-electron) energy: 17.5419183217 - Maximum deviation from MO S-orthonormality 0.1998E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1570E+01 - 7 Pulay/Diag. 0.50E+00 0.6 0.00012790 -17.1642104659 -1.23E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016641 -0.0000016641 - Core density on regular grids: 7.9999997913 -0.0000002087 - Total charge density on r-space grids: -0.0000018728 - Total charge density g-space grids: -0.0000018728 - - - Core Hamiltonian energy: 12.8187795124 - Hartree energy: 17.9763640348 - Exchange-correlation energy: -4.1266146313 - Coulomb (electron-electron) energy: 17.5412550897 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 8 Pulay/Diag. 0.50E+00 0.6 0.00008048 -17.1643615861 -1.51E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016641 -0.0000016641 - Core density on regular grids: 7.9999997913 -0.0000002087 - Total charge density on r-space grids: -0.0000018728 - Total charge density g-space grids: -0.0000018728 - - - Core Hamiltonian energy: 12.8187824063 - Hartree energy: 17.9763425220 - Exchange-correlation energy: -4.1265997132 - Coulomb (electron-electron) energy: 17.5410021449 - Maximum deviation from MO S-orthonormality 0.1998E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 9 Pulay/Diag. 0.50E+00 0.6 0.00002814 -17.1643652869 -3.70E-06 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016641 -0.0000016641 - Core density on regular grids: 7.9999997913 -0.0000002087 - Total charge density on r-space grids: -0.0000018728 - Total charge density g-space grids: -0.0000018728 - - - Core Hamiltonian energy: 12.8187952874 - Hartree energy: 17.9763364565 - Exchange-correlation energy: -4.1265928459 - Coulomb (electron-electron) energy: 17.5408804021 - Maximum deviation from MO S-orthonormality 0.1998E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 10 Pulay/Diag. 0.50E+00 0.6 0.00001260 -17.1643516040 1.37E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016641 -0.0000016641 - Core density on regular grids: 7.9999997913 -0.0000002087 - Total charge density on r-space grids: -0.0000018728 - Total charge density g-space grids: -0.0000018728 - - - Core Hamiltonian energy: 12.8188046058 - Hartree energy: 17.9763291309 - Exchange-correlation energy: -4.1265899293 - Coulomb (electron-electron) energy: 17.5408191216 - Maximum deviation from MO S-orthonormality 0.8882E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 11 Pulay/Diag. 0.50E+00 0.6 0.00000609 -17.1643466946 4.91E-06 - - *** SCF run converged in 11 steps *** - - - Electronic density on regular grids: -8.0000016641 -0.0000016641 - Core density on regular grids: 7.9999997913 -0.0000002087 - Total charge density on r-space grids: -0.0000018728 - Total charge density g-space grids: -0.0000018728 - - Overlap energy of the core charge distribution: 0.00000004390668 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.81880460581668 - Hartree energy: 17.97632913086663 - Exchange-correlation energy: -4.12658992930718 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54081912159187 - - Total energy: -17.16434669463202 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_1.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626629 -0.626629 - 2 H 2 0.686624 0.313376 - 3 H 2 0.686747 0.313253 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67133199864909 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.477241 -0.477241 - 2 H 2 0.761549 0.238451 - 3 H 2 0.761211 0.238789 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700490 - 2 H 0.350332 - 3 H 0.350157 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.24708695 Y= 1.94515559 Z= -0.92513771 Total= 2.16807795 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90525676 -0.46830662 -0.32292168 -0.24918172 - Fermi Energy [eV] : -6.780579 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016641 -0.0000016641 - Core density on regular grids: 7.9999997913 -0.0000002087 - Total charge density on r-space grids: -0.0000018728 - Total charge density g-space grids: -0.0000018728 - - - Core Hamiltonian energy: 12.8188026498 - Hartree energy: 17.9763316195 - Exchange-correlation energy: -4.1265880000 - Coulomb (electron-electron) energy: 17.5407892688 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.033906 0.266705 -0.125472 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.087283 0.688109 -0.323250 - 1 1 gth_ppl 0.016798 -0.132640 0.062204 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.016535 0.130613 -0.061213 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.181152 1.418198 -0.666673 - 1 1 rho_elec 0.301983 -2.370785 1.116361 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total -0.000094 0.000201 0.001956 - - 2 2 overlap -0.044313 -0.215518 -0.094807 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.128135 -0.574608 -0.280163 - 2 2 gth_ppl 0.023479 0.109131 0.050854 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.024241 -0.108958 -0.052951 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.017473 -0.071530 -0.037699 - 2 2 rho_elec 0.190471 0.862829 0.415335 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.000213 0.001346 0.000569 - - 3 2 overlap 0.078219 -0.051187 0.220279 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.215419 -0.113501 0.603413 - 3 2 gth_ppl -0.040277 0.023509 -0.113057 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.040776 -0.021655 0.114164 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.028842 -0.010533 0.078140 - 3 2 rho_elec -0.322150 0.174897 -0.902881 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total 0.000829 0.001529 0.000058 - - Sum of total 0.000521 0.003076 0.002583 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164344232801540 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00021320 -0.00134573 -0.00056922 - 3 2 H -0.00082866 -0.00152930 -0.00005781 - SUM OF ATOMIC FORCES -0.00061546 -0.00287503 -0.00062704 0.00300629 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016607 -0.0000016607 - Core density on regular grids: 7.9999997958 -0.0000002042 - Total charge density on r-space grids: -0.0000018649 - Total charge density g-space grids: -0.0000018649 - - - Core Hamiltonian energy: 12.8043964789 - Hartree energy: 17.9889676045 - Exchange-correlation energy: -4.1247880423 - Coulomb (electron-electron) energy: 17.5320474997 - Maximum deviation from MO S-orthonormality 0.6661E-15 - Minimum/Maximum MO magnitude 0.8563E+00 0.1574E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.01620034 -17.1643144601 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016654 -0.0000016654 - Core density on regular grids: 7.9999997958 -0.0000002042 - Total charge density on r-space grids: -0.0000018695 - Total charge density g-space grids: -0.0000018695 - - - Core Hamiltonian energy: 12.8454325864 - Hartree energy: 17.9728430751 - Exchange-correlation energy: -4.1275715591 - Coulomb (electron-electron) energy: 17.5471886033 - Maximum deviation from MO S-orthonormality 0.2220E-14 - Minimum/Maximum MO magnitude 0.8604E+00 0.1571E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00671754 -17.1421863988 2.21E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016644 -0.0000016644 - Core density on regular grids: 7.9999997958 -0.0000002042 - Total charge density on r-space grids: -0.0000018686 - Total charge density g-space grids: -0.0000018686 - - - Core Hamiltonian energy: 12.8136224469 - Hartree energy: 17.9753579309 - Exchange-correlation energy: -4.1270206452 - Coulomb (electron-electron) energy: 17.5434364264 - Maximum deviation from MO S-orthonormality 0.1998E-14 - Minimum/Maximum MO magnitude 0.8574E+00 0.1571E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00153561 -17.1709307686 -2.87E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016642 -0.0000016642 - Core density on regular grids: 7.9999997958 -0.0000002042 - Total charge density on r-space grids: -0.0000018684 - Total charge density g-space grids: -0.0000018684 - - - Core Hamiltonian energy: 12.8206665843 - Hartree energy: 17.9752236490 - Exchange-correlation energy: -4.1270372268 - Coulomb (electron-electron) energy: 17.5435570074 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00006308 -17.1640374947 6.89E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016642 -0.0000016642 - Core density on regular grids: 7.9999997958 -0.0000002042 - Total charge density on r-space grids: -0.0000018684 - Total charge density g-space grids: -0.0000018684 - - - Core Hamiltonian energy: 12.8204315208 - Hartree energy: 17.9752114632 - Exchange-correlation energy: -4.1270362440 - Coulomb (electron-electron) energy: 17.5435513114 - Maximum deviation from MO S-orthonormality 0.9992E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 5 Pulay/Diag. 0.50E+00 0.6 0.00001385 -17.1642837612 -2.46E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016642 -0.0000016642 - Core density on regular grids: 7.9999997958 -0.0000002042 - Total charge density on r-space grids: -0.0000018684 - Total charge density g-space grids: -0.0000018684 - - - Core Hamiltonian energy: 12.8204106072 - Hartree energy: 17.9751987194 - Exchange-correlation energy: -4.1270373184 - Coulomb (electron-electron) energy: 17.5435614561 - Maximum deviation from MO S-orthonormality 0.1665E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00000890 -17.1643184929 -3.47E-05 - - *** SCF run converged in 6 steps *** - - - Electronic density on regular grids: -8.0000016642 -0.0000016642 - Core density on regular grids: 7.9999997958 -0.0000002042 - Total charge density on r-space grids: -0.0000018684 - Total charge density g-space grids: -0.0000018684 - - Overlap energy of the core charge distribution: 0.00000004471872 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82041060723361 - Hartree energy: 17.97519871941519 - Exchange-correlation energy: -4.12703731838547 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54356145613137 - - Total energy: -17.16431849293279 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_1.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626593 -0.626593 - 2 H 2 0.686643 0.313357 - 3 H 2 0.686764 0.313236 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67329065708453 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476947 -0.476947 - 2 H 2 0.761691 0.238309 - 3 H 2 0.761362 0.238638 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700703 - 2 H 0.350436 - 3 H 0.350265 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.24699043 Y= 1.94492898 Z= -0.92493531 Total= 2.16777728 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90547124 -0.46847085 -0.32296308 -0.24923106 - Fermi Energy [eV] : -6.781922 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016642 -0.0000016642 - Core density on regular grids: 7.9999997958 -0.0000002042 - Total charge density on r-space grids: -0.0000018684 - Total charge density g-space grids: -0.0000018684 - - - Core Hamiltonian energy: 12.8203928921 - Hartree energy: 17.9751918872 - Exchange-correlation energy: -4.1270390289 - Coulomb (electron-electron) energy: 17.5435822988 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.033934 0.266981 -0.125599 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.087395 0.689086 -0.323713 - 1 1 gth_ppl 0.016830 -0.132901 0.062329 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.016570 0.130905 -0.061354 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.181160 1.418563 -0.666819 - 1 1 rho_elec 0.302070 -2.371965 1.116876 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total -0.000160 0.000669 0.001720 - - 2 2 overlap -0.044347 -0.215716 -0.094880 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.128278 -0.575349 -0.280480 - 2 2 gth_ppl 0.023519 0.109334 0.050942 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.024292 -0.109193 -0.053064 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.017590 -0.072109 -0.037963 - 2 2 rho_elec 0.190683 0.863938 0.415807 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.000305 0.000904 0.000362 - - 3 2 overlap 0.078281 -0.051265 0.220479 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.215673 -0.113736 0.604194 - 3 2 gth_ppl -0.040349 0.023567 -0.113272 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.040862 -0.021712 0.114418 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.029066 -0.010638 0.078751 - 3 2 rho_elec -0.322529 0.175251 -0.904045 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total 0.001005 0.001467 0.000525 - - Sum of total 0.000540 0.003040 0.002607 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164344750827542 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00030512 -0.00090386 -0.00036188 - 3 2 H -0.00100474 -0.00146735 -0.00052510 - SUM OF ATOMIC FORCES -0.00069961 -0.00237121 -0.00088698 0.00262656 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016683 -0.0000016683 - Core density on regular grids: 7.9999997977 -0.0000002023 - Total charge density on r-space grids: -0.0000018705 - Total charge density g-space grids: -0.0000018705 - - - Core Hamiltonian energy: 12.7764632227 - Hartree energy: 18.0113552710 - Exchange-correlation energy: -4.1190279898 - Coulomb (electron-electron) energy: 17.5001805447 - Maximum deviation from MO S-orthonormality 0.4441E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1540E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.03406702 -17.1640999970 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016730 -0.0000016730 - Core density on regular grids: 7.9999997977 -0.0000002023 - Total charge density on r-space grids: -0.0000018752 - Total charge density g-space grids: -0.0000018752 - - - Core Hamiltonian energy: 12.8864308285 - Hartree energy: 17.9693512912 - Exchange-correlation energy: -4.1271405359 - Coulomb (electron-electron) energy: 17.5447333756 - Maximum deviation from MO S-orthonormality 0.3109E-14 - Minimum/Maximum MO magnitude 0.8641E+00 0.1576E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.01669989 -17.1042489171 5.99E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016641 -0.0000016641 - Core density on regular grids: 7.9999997977 -0.0000002023 - Total charge density on r-space grids: -0.0000018663 - Total charge density g-space grids: -0.0000018663 - - - Core Hamiltonian energy: 12.8060631790 - Hartree energy: 17.9747448888 - Exchange-correlation energy: -4.1268999414 - Coulomb (electron-electron) energy: 17.5420802280 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8565E+00 0.1573E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00562704 -17.1789823745 -7.47E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016643 -0.0000016643 - Core density on regular grids: 7.9999997977 -0.0000002023 - Total charge density on r-space grids: -0.0000018666 - Total charge density g-space grids: -0.0000018666 - - - Core Hamiltonian energy: 12.8229978381 - Hartree energy: 17.9742245717 - Exchange-correlation energy: -4.1271614989 - Coulomb (electron-electron) energy: 17.5438223432 - Maximum deviation from MO S-orthonormality 0.1887E-14 - Minimum/Maximum MO magnitude 0.8581E+00 0.1571E+01 - 4 Pulay/Diag. 0.50E+00 0.6 0.00080420 -17.1628295901 1.62E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016643 -0.0000016643 - Core density on regular grids: 7.9999997977 -0.0000002023 - Total charge density on r-space grids: -0.0000018666 - Total charge density g-space grids: -0.0000018666 - - - Core Hamiltonian energy: 12.8203444753 - Hartree energy: 17.9745520967 - Exchange-correlation energy: -4.1271769362 - Coulomb (electron-electron) energy: 17.5440603766 - Maximum deviation from MO S-orthonormality 0.8882E-15 - Minimum/Maximum MO magnitude 0.8579E+00 0.1572E+01 - 5 Pulay/Diag. 0.50E+00 0.6 0.00014566 -17.1651708651 -2.34E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016643 -0.0000016643 - Core density on regular grids: 7.9999997977 -0.0000002023 - Total charge density on r-space grids: -0.0000018665 - Total charge density g-space grids: -0.0000018665 - - - Core Hamiltonian energy: 12.8208011339 - Hartree energy: 17.9747145974 - Exchange-correlation energy: -4.1271948626 - Coulomb (electron-electron) energy: 17.5443138364 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1572E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00005877 -17.1645696322 6.01E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016642 -0.0000016642 - Core density on regular grids: 7.9999997977 -0.0000002023 - Total charge density on r-space grids: -0.0000018665 - Total charge density g-space grids: -0.0000018665 - - - Core Hamiltonian energy: 12.8209680350 - Hartree energy: 17.9747479873 - Exchange-correlation energy: -4.1272012806 - Coulomb (electron-electron) energy: 17.5444505218 - Maximum deviation from MO S-orthonormality 0.2109E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1572E+01 - 7 Pulay/Diag. 0.50E+00 0.6 0.00001630 -17.1643757592 1.94E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016643 -0.0000016643 - Core density on regular grids: 7.9999997977 -0.0000002023 - Total charge density on r-space grids: -0.0000018665 - Total charge density g-space grids: -0.0000018665 - - - Core Hamiltonian energy: 12.8209720801 - Hartree energy: 17.9747692094 - Exchange-correlation energy: -4.1272045350 - Coulomb (electron-electron) energy: 17.5445483336 - Maximum deviation from MO S-orthonormality 0.1221E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1572E+01 - 8 Pulay/Diag. 0.50E+00 0.6 0.00001289 -17.1643537465 2.20E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016643 -0.0000016643 - Core density on regular grids: 7.9999997977 -0.0000002023 - Total charge density on r-space grids: -0.0000018665 - Total charge density g-space grids: -0.0000018665 - - - Core Hamiltonian energy: 12.8209805019 - Hartree energy: 17.9747718403 - Exchange-correlation energy: -4.1272051340 - Coulomb (electron-electron) energy: 17.5445836852 - Maximum deviation from MO S-orthonormality 0.3109E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1572E+01 - 9 Pulay/Diag. 0.50E+00 0.6 0.00000429 -17.1643432927 1.05E-05 - - *** SCF run converged in 9 steps *** - - - Electronic density on regular grids: -8.0000016643 -0.0000016643 - Core density on regular grids: 7.9999997977 -0.0000002023 - Total charge density on r-space grids: -0.0000018665 - Total charge density g-space grids: -0.0000018665 - - Overlap energy of the core charge distribution: 0.00000004502459 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82098050186067 - Hartree energy: 17.97477184026136 - Exchange-correlation energy: -4.12720513395544 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54458368515673 - - Total energy: -17.16434329272365 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_1.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626581 -0.626581 - 2 H 2 0.686649 0.313351 - 3 H 2 0.686770 0.313230 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67401209986978 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476840 -0.476840 - 2 H 2 0.761743 0.238257 - 3 H 2 0.761417 0.238583 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700792 - 2 H 0.350480 - 3 H 0.350311 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.24696021 Y= 1.94487302 Z= -0.92487451 Total= 2.16769769 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90555041 -0.46853143 -0.32297912 -0.24924953 - Fermi Energy [eV] : -6.782425 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016643 -0.0000016643 - Core density on regular grids: 7.9999997977 -0.0000002023 - Total charge density on r-space grids: -0.0000018665 - Total charge density g-space grids: -0.0000018665 - - - Core Hamiltonian energy: 12.8209776808 - Hartree energy: 17.9747739739 - Exchange-correlation energy: -4.1272058408 - Coulomb (electron-electron) energy: 17.5446177674 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.033944 0.267083 -0.125645 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.087436 0.689446 -0.323885 - 1 1 gth_ppl 0.016842 -0.132998 0.062376 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.016584 0.131014 -0.061407 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.181162 1.418703 -0.666874 - 1 1 rho_elec 0.302101 -2.372405 1.117067 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total -0.000184 0.000843 0.001633 - - 2 2 overlap -0.044359 -0.215789 -0.094907 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.128331 -0.575623 -0.280599 - 2 2 gth_ppl 0.023534 0.109409 0.050975 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.024311 -0.109280 -0.053106 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.017635 -0.072324 -0.038062 - 2 2 rho_elec 0.190763 0.864348 0.415983 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.000339 0.000740 0.000285 - - 3 2 overlap 0.078304 -0.051293 0.220552 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.215768 -0.113823 0.604483 - 3 2 gth_ppl -0.040376 0.023589 -0.113352 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.040895 -0.021734 0.114513 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.029150 -0.010675 0.078978 - 3 2 rho_elec -0.322670 0.175380 -0.904477 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total 0.001070 0.001444 0.000698 - - Sum of total 0.000547 0.003027 0.002616 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164344686958586 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00033930 -0.00073956 -0.00028472 - 3 2 H -0.00107006 -0.00144443 -0.00069835 - SUM OF ATOMIC FORCES -0.00073077 -0.00218400 -0.00098307 0.00250405 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - ******************************************************************************* - *** BRENT - NUMBER OF ENERGY EVALUATIONS : 5 *** - ******************************************************************************* - - -------- Informations at step = 1 ------------ - Optimization Method = SD - Total Energy = -17.1643447508 - Real energy change = -0.0006776683 - Decrease in energy = YES - Used time = 56.103 - - Convergence check : - Max. step size = 0.0336570168 - Conv. limit for step size = 0.0010000000 - Convergence in step size = NO - RMS step size = 0.0168136889 - Conv. limit for RMS step = 0.0010000000 - Convergence in RMS step = NO - Max. gradient = 0.0182785685 - Conv. limit for gradients = 0.0010000000 - Conv. for gradients = NO - RMS gradient = 0.0091312361 - Conv. limit for RMS grad. = 0.0010000000 - Conv. for gradients = NO - --------------------------------------------------- - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016630 -0.0000016630 - Core density on regular grids: 7.9999997958 -0.0000002042 - Total charge density on r-space grids: -0.0000018672 - Total charge density g-space grids: -0.0000018672 - - - Core Hamiltonian energy: 12.8357761450 - Hartree energy: 17.9626168621 - Exchange-correlation energy: -4.1298201282 - Coulomb (electron-electron) energy: 17.5586449623 - Maximum deviation from MO S-orthonormality 0.4441E-15 - Minimum/Maximum MO magnitude 0.8581E+00 0.1582E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.01125367 -17.1643176223 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016613 -0.0000016613 - Core density on regular grids: 7.9999997958 -0.0000002042 - Total charge density on r-space grids: -0.0000018655 - Total charge density g-space grids: -0.0000018655 - - - Core Hamiltonian energy: 12.7978871770 - Hartree energy: 17.9770617833 - Exchange-correlation energy: -4.1270383537 - Coulomb (electron-electron) energy: 17.5433618089 - Maximum deviation from MO S-orthonormality 0.2665E-14 - Minimum/Maximum MO magnitude 0.8559E+00 0.1570E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00576001 -17.1849798946 -2.07E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016643 -0.0000016643 - Core density on regular grids: 7.9999997958 -0.0000002042 - Total charge density on r-space grids: -0.0000018684 - Total charge density g-space grids: -0.0000018684 - - - Core Hamiltonian energy: 12.8256131272 - Hartree energy: 17.9752254108 - Exchange-correlation energy: -4.1271376343 - Coulomb (electron-electron) energy: 17.5443801924 - Maximum deviation from MO S-orthonormality 0.2442E-14 - Minimum/Maximum MO magnitude 0.8585E+00 0.1571E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00190123 -17.1591895975 2.58E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016642 -0.0000016642 - Core density on regular grids: 7.9999997958 -0.0000002042 - Total charge density on r-space grids: -0.0000018684 - Total charge density g-space grids: -0.0000018684 - - - Core Hamiltonian energy: 12.8197803627 - Hartree energy: 17.9753718462 - Exchange-correlation energy: -4.1270575552 - Coulomb (electron-electron) energy: 17.5438423882 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8579E+00 0.1571E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00025408 -17.1647958475 -5.61E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016642 -0.0000016642 - Core density on regular grids: 7.9999997958 -0.0000002042 - Total charge density on r-space grids: -0.0000018684 - Total charge density g-space grids: -0.0000018684 - - - Core Hamiltonian energy: 12.8205913836 - Hartree energy: 17.9752671721 - Exchange-correlation energy: -4.1270513407 - Coulomb (electron-electron) energy: 17.5437630634 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 5 Pulay/Diag. 0.50E+00 0.6 0.00004687 -17.1640832862 7.13E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016642 -0.0000016642 - Core density on regular grids: 7.9999997958 -0.0000002042 - Total charge density on r-space grids: -0.0000018684 - Total charge density g-space grids: -0.0000018684 - - - Core Hamiltonian energy: 12.8204436429 - Hartree energy: 17.9752155458 - Exchange-correlation energy: -4.1270439653 - Coulomb (electron-electron) energy: 17.5436780756 - Maximum deviation from MO S-orthonormality 0.1998E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00001866 -17.1642752777 -1.92E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016642 -0.0000016642 - Core density on regular grids: 7.9999997958 -0.0000002042 - Total charge density on r-space grids: -0.0000018684 - Total charge density g-space grids: -0.0000018684 - - - Core Hamiltonian energy: 12.8203905455 - Hartree energy: 17.9752043310 - Exchange-correlation energy: -4.1270408359 - Coulomb (electron-electron) energy: 17.5436317706 - Maximum deviation from MO S-orthonormality 0.2220E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 7 Pulay/Diag. 0.50E+00 0.6 0.00000508 -17.1643364606 -6.12E-05 - - *** SCF run converged in 7 steps *** - - - Electronic density on regular grids: -8.0000016642 -0.0000016642 - Core density on regular grids: 7.9999997958 -0.0000002042 - Total charge density on r-space grids: -0.0000018684 - Total charge density g-space grids: -0.0000018684 - - Overlap energy of the core charge distribution: 0.00000004471872 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82039054547127 - Hartree energy: 17.97520433100706 - Exchange-correlation energy: -4.12704083590043 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54363177063033 - - Total energy: -17.16433646061822 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_1.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626585 -0.626585 - 2 H 2 0.686647 0.313353 - 3 H 2 0.686768 0.313232 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67328518792743 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476945 -0.476945 - 2 H 2 0.761692 0.238308 - 3 H 2 0.761363 0.238637 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700699 - 2 H 0.350434 - 3 H 0.350263 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.24698960 Y= 1.94491944 Z= -0.92492914 Total= 2.16776600 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90546251 -0.46846212 -0.32295449 -0.24922246 - Fermi Energy [eV] : -6.781688 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016642 -0.0000016642 - Core density on regular grids: 7.9999997958 -0.0000002042 - Total charge density on r-space grids: -0.0000018684 - Total charge density g-space grids: -0.0000018684 - - - Core Hamiltonian energy: 12.8203886971 - Hartree energy: 17.9751949768 - Exchange-correlation energy: -4.1270379236 - Coulomb (electron-electron) energy: 17.5435761846 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.033933 0.266977 -0.125597 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.087395 0.689082 -0.323712 - 1 1 gth_ppl 0.016830 -0.132901 0.062329 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.016570 0.130904 -0.061354 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.181159 1.418565 -0.666817 - 1 1 rho_elec 0.302068 -2.371962 1.116871 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total -0.000159 0.000667 0.001721 - - 2 2 overlap -0.044346 -0.215713 -0.094878 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.128278 -0.575347 -0.280480 - 2 2 gth_ppl 0.023519 0.109333 0.050942 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.024292 -0.109192 -0.053064 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.017590 -0.072110 -0.037963 - 2 2 rho_elec 0.190683 0.863935 0.415806 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.000305 0.000906 0.000363 - - 3 2 overlap 0.078280 -0.051264 0.220475 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.215673 -0.113735 0.604192 - 3 2 gth_ppl -0.040349 0.023567 -0.113271 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.040862 -0.021712 0.114418 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.029066 -0.010638 0.078752 - 3 2 rho_elec -0.322528 0.175250 -0.904042 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total 0.001004 0.001468 0.000523 - - Sum of total 0.000540 0.003040 0.002607 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164344750825506 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00030461 -0.00090592 -0.00036303 - 3 2 H -0.00100398 -0.00146756 -0.00052300 - SUM OF ATOMIC FORCES -0.00069938 -0.00237348 -0.00088603 0.00262823 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - -------------------------- - OPTIMIZATION STEP: 2 - -------------------------- - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016644 -0.0000016644 - Core density on regular grids: 7.9999997958 -0.0000002042 - Total charge density on r-space grids: -0.0000018686 - Total charge density g-space grids: -0.0000018686 - - - Core Hamiltonian energy: 12.8179681159 - Hartree energy: 17.9771762147 - Exchange-correlation energy: -4.1265978966 - Coulomb (electron-electron) energy: 17.5411863614 - Maximum deviation from MO S-orthonormality 0.4441E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1570E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00178634 -17.1643440672 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016647 -0.0000016647 - Core density on regular grids: 7.9999997958 -0.0000002042 - Total charge density on r-space grids: -0.0000018689 - Total charge density g-space grids: -0.0000018689 - - - Core Hamiltonian energy: 12.8239644909 - Hartree energy: 17.9748889049 - Exchange-correlation energy: -4.1270390863 - Coulomb (electron-electron) energy: 17.5436128910 - Maximum deviation from MO S-orthonormality 0.1998E-14 - Minimum/Maximum MO magnitude 0.8583E+00 0.1572E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00091688 -17.1610761917 3.27E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016642 -0.0000016642 - Core density on regular grids: 7.9999997958 -0.0000002042 - Total charge density on r-space grids: -0.0000018684 - Total charge density g-space grids: -0.0000018684 - - - Core Hamiltonian energy: 12.8195567944 - Hartree energy: 17.9751889631 - Exchange-correlation energy: -4.1270228832 - Coulomb (electron-electron) energy: 17.5434523533 - Maximum deviation from MO S-orthonormality 0.9992E-15 - Minimum/Maximum MO magnitude 0.8579E+00 0.1571E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00029574 -17.1651676270 -4.09E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016642 -0.0000016642 - Core density on regular grids: 7.9999997958 -0.0000002042 - Total charge density on r-space grids: -0.0000018684 - Total charge density g-space grids: -0.0000018684 - - - Core Hamiltonian energy: 12.8204783972 - Hartree energy: 17.9751678881 - Exchange-correlation energy: -4.1270354519 - Coulomb (electron-electron) energy: 17.5435366630 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 4 Pulay/Diag. 0.50E+00 0.6 0.00003862 -17.1642796677 8.88E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016642 -0.0000016642 - Core density on regular grids: 7.9999997958 -0.0000002042 - Total charge density on r-space grids: -0.0000018684 - Total charge density g-space grids: -0.0000018684 - - - Core Hamiltonian energy: 12.8203547938 - Hartree energy: 17.9751846071 - Exchange-correlation energy: -4.1270363692 - Coulomb (electron-electron) energy: 17.5435491612 - Maximum deviation from MO S-orthonormality 0.8882E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 5 Pulay/Diag. 0.50E+00 0.6 0.00000742 -17.1643874695 -1.08E-04 - - *** SCF run converged in 5 steps *** - - - Electronic density on regular grids: -8.0000016642 -0.0000016642 - Core density on regular grids: 7.9999997958 -0.0000002042 - Total charge density on r-space grids: -0.0000018684 - Total charge density g-space grids: -0.0000018684 - - Overlap energy of the core charge distribution: 0.00000004471872 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82035479376644 - Hartree energy: 17.97518460709972 - Exchange-correlation energy: -4.12703636918318 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54354916119613 - - Total energy: -17.16438746951314 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_2.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626592 -0.626592 - 2 H 2 0.686643 0.313357 - 3 H 2 0.686764 0.313236 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67327418742399 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476948 -0.476948 - 2 H 2 0.761691 0.238309 - 3 H 2 0.761362 0.238638 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700711 - 2 H 0.350440 - 3 H 0.350269 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.24699434 Y= 1.94495034 Z= -0.92494542 Total= 2.16780121 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90547228 -0.46847209 -0.32296524 -0.24923268 - Fermi Energy [eV] : -6.781966 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164387469513144 - - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016511 -0.0000016511 - Core density on regular grids: 7.9999996330 -0.0000003670 - Total charge density on r-space grids: -0.0000020182 - Total charge density g-space grids: -0.0000020182 - - - Core Hamiltonian energy: 12.8228360629 - Hartree energy: 17.9733459312 - Exchange-correlation energy: -4.1275205724 - Coulomb (electron-electron) energy: 17.5460778732 - Maximum deviation from MO S-orthonormality 0.4441E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1567E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.01883382 -17.1642290770 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016450 -0.0000016450 - Core density on regular grids: 7.9999996330 -0.0000003670 - Total charge density on r-space grids: -0.0000020120 - Total charge density g-space grids: -0.0000020120 - - - Core Hamiltonian energy: 12.8242429593 - Hartree energy: 17.9727969469 - Exchange-correlation energy: -4.1276379492 - Coulomb (electron-electron) energy: 17.5470379988 - Maximum deviation from MO S-orthonormality 0.1443E-14 - Minimum/Maximum MO magnitude 0.8578E+00 0.1577E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00144760 -17.1634885418 7.41E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016376 -0.0000016376 - Core density on regular grids: 7.9999996330 -0.0000003670 - Total charge density on r-space grids: -0.0000020047 - Total charge density g-space grids: -0.0000020047 - - - Core Hamiltonian energy: 12.8220282872 - Hartree energy: 17.9748134872 - Exchange-correlation energy: -4.1273065131 - Coulomb (electron-electron) energy: 17.5454110773 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8576E+00 0.1577E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00076880 -17.1633552375 1.33E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016382 -0.0000016382 - Core density on regular grids: 7.9999996330 -0.0000003670 - Total charge density on r-space grids: -0.0000020053 - Total charge density g-space grids: -0.0000020053 - - - Core Hamiltonian energy: 12.8253173909 - Hartree energy: 17.9733021928 - Exchange-correlation energy: -4.1275800705 - Coulomb (electron-electron) energy: 17.5469611616 - Maximum deviation from MO S-orthonormality 0.1443E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1577E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00065799 -17.1618509856 1.50E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016383 -0.0000016383 - Core density on regular grids: 7.9999996330 -0.0000003670 - Total charge density on r-space grids: -0.0000020054 - Total charge density g-space grids: -0.0000020054 - - - Core Hamiltonian energy: 12.8221835042 - Hartree energy: 17.9735126693 - Exchange-correlation energy: -4.1275449385 - Coulomb (electron-electron) energy: 17.5467670142 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8577E+00 0.1577E+01 - 5 Pulay/Diag. 0.50E+00 0.6 0.00010833 -17.1647392637 -2.89E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016383 -0.0000016383 - Core density on regular grids: 7.9999996330 -0.0000003670 - Total charge density on r-space grids: -0.0000020054 - Total charge density g-space grids: -0.0000020054 - - - Core Hamiltonian energy: 12.8226080779 - Hartree energy: 17.9735233853 - Exchange-correlation energy: -4.1275450075 - Coulomb (electron-electron) energy: 17.5467760952 - Maximum deviation from MO S-orthonormality 0.1110E-14 - Minimum/Maximum MO magnitude 0.8577E+00 0.1577E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00001867 -17.1643040430 4.35E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016383 -0.0000016383 - Core density on regular grids: 7.9999996330 -0.0000003670 - Total charge density on r-space grids: -0.0000020054 - Total charge density g-space grids: -0.0000020054 - - - Core Hamiltonian energy: 12.8226155655 - Hartree energy: 17.9735273035 - Exchange-correlation energy: -4.1275448171 - Coulomb (electron-electron) energy: 17.5467808857 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8577E+00 0.1577E+01 - 7 Pulay/Diag. 0.50E+00 0.6 0.00000510 -17.1642924469 1.16E-05 - - *** SCF run converged in 7 steps *** - - - Electronic density on regular grids: -8.0000016383 -0.0000016383 - Core density on regular grids: 7.9999996330 -0.0000003670 - Total charge density on r-space grids: -0.0000020054 - Total charge density g-space grids: -0.0000020054 - - Overlap energy of the core charge distribution: 0.00000004717883 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82261556545927 - Hartree energy: 17.97352730351607 - Exchange-correlation energy: -4.12754481712458 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54678088572837 - - Total energy: -17.16429244688525 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_2.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.628839 -0.628839 - 2 H 2 0.685081 0.314919 - 3 H 2 0.686079 0.313921 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.555 -0.555 - 2 H 2 1.000 0.724 0.276 - 3 H 2 1.000 0.721 0.279 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67743427910201 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476238 -0.476238 - 2 H 2 0.765245 0.234755 - 3 H 2 0.758516 0.241484 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.705136 - 2 H 0.353960 - 3 H 0.351174 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.25831909 Y= 1.91752084 Z= -0.93927913 Total= 2.15078130 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90479577 -0.47039022 -0.32094038 -0.24898396 - Fermi Energy [eV] : -6.775198 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164292446885248 - - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016480 -0.0000016480 - Core density on regular grids: 8.0000001303 0.0000001303 - Total charge density on r-space grids: -0.0000015177 - Total charge density g-space grids: -0.0000015177 - - - Core Hamiltonian energy: 12.8221632572 - Hartree energy: 17.9749947511 - Exchange-correlation energy: -4.1269350445 - Coulomb (electron-electron) energy: 17.5444694262 - Maximum deviation from MO S-orthonormality 0.1110E-14 - Minimum/Maximum MO magnitude 0.8573E+00 0.1622E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.08748390 -17.1626675359 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016763 -0.0000016763 - Core density on regular grids: 8.0000001303 0.0000001303 - Total charge density on r-space grids: -0.0000015460 - Total charge density g-space grids: -0.0000015460 - - - Core Hamiltonian energy: 12.8015340446 - Hartree energy: 17.9824483359 - Exchange-correlation energy: -4.1255126460 - Coulomb (electron-electron) energy: 17.5352376490 - Maximum deviation from MO S-orthonormality 0.2220E-14 - Minimum/Maximum MO magnitude 0.8573E+00 0.1567E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00869882 -17.1744207651 -1.18E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000017119 -0.0000017119 - Core density on regular grids: 8.0000001303 0.0000001303 - Total charge density on r-space grids: -0.0000015816 - Total charge density g-space grids: -0.0000015816 - - - Core Hamiltonian energy: 12.8214126972 - Hartree energy: 17.9702594462 - Exchange-correlation energy: -4.1275928453 - Coulomb (electron-electron) energy: 17.5459017776 - Maximum deviation from MO S-orthonormality 0.2331E-14 - Minimum/Maximum MO magnitude 0.8590E+00 0.1566E+01 - 3 Pulay/Diag. 0.50E+00 0.6 0.00492822 -17.1688112015 5.61E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000017090 -0.0000017090 - Core density on regular grids: 8.0000001303 0.0000001303 - Total charge density on r-space grids: -0.0000015787 - Total charge density g-space grids: -0.0000015787 - - - Core Hamiltonian energy: 12.7994917886 - Hartree energy: 17.9791782375 - Exchange-correlation energy: -4.1259680846 - Coulomb (electron-electron) energy: 17.5367184370 - Maximum deviation from MO S-orthonormality 0.1221E-14 - Minimum/Maximum MO magnitude 0.8568E+00 0.1564E+01 - 4 Pulay/Diag. 0.50E+00 0.6 0.00406450 -17.1801885582 -1.14E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000017084 -0.0000017084 - Core density on regular grids: 8.0000001303 0.0000001303 - Total charge density on r-space grids: -0.0000015781 - Total charge density g-space grids: -0.0000015781 - - - Core Hamiltonian energy: 12.8179765005 - Hartree energy: 17.9785468954 - Exchange-correlation energy: -4.1260614593 - Coulomb (electron-electron) energy: 17.5372448196 - Maximum deviation from MO S-orthonormality 0.1221E-14 - Minimum/Maximum MO magnitude 0.8586E+00 0.1564E+01 - 5 Pulay/Diag. 0.50E+00 0.6 0.00040090 -17.1624285631 1.78E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000017084 -0.0000017084 - Core density on regular grids: 8.0000001303 0.0000001303 - Total charge density on r-space grids: -0.0000015781 - Total charge density g-space grids: -0.0000015781 - - - Core Hamiltonian energy: 12.8167032201 - Hartree energy: 17.9784721957 - Exchange-correlation energy: -4.1260558743 - Coulomb (electron-electron) energy: 17.5371939957 - Maximum deviation from MO S-orthonormality 0.6661E-15 - Minimum/Maximum MO magnitude 0.8584E+00 0.1564E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00009738 -17.1637709580 -1.34E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000017083 -0.0000017083 - Core density on regular grids: 8.0000001303 0.0000001303 - Total charge density on r-space grids: -0.0000015781 - Total charge density g-space grids: -0.0000015781 - - - Core Hamiltonian energy: 12.8166282169 - Hartree energy: 17.9784510497 - Exchange-correlation energy: -4.1260507885 - Coulomb (electron-electron) energy: 17.5371578041 - Maximum deviation from MO S-orthonormality 0.8882E-15 - Minimum/Maximum MO magnitude 0.8584E+00 0.1564E+01 - 7 Pulay/Diag. 0.50E+00 0.6 0.00002626 -17.1638620215 -9.11E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000017083 -0.0000017083 - Core density on regular grids: 8.0000001303 0.0000001303 - Total charge density on r-space grids: -0.0000015780 - Total charge density g-space grids: -0.0000015780 - - - Core Hamiltonian energy: 12.8166058949 - Hartree energy: 17.9784446028 - Exchange-correlation energy: -4.1260486636 - Coulomb (electron-electron) energy: 17.5371426000 - Maximum deviation from MO S-orthonormality 0.2665E-14 - Minimum/Maximum MO magnitude 0.8584E+00 0.1564E+01 - 8 Pulay/Diag. 0.50E+00 0.6 0.00001440 -17.1638886655 -2.66E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000017083 -0.0000017083 - Core density on regular grids: 8.0000001303 0.0000001303 - Total charge density on r-space grids: -0.0000015780 - Total charge density g-space grids: -0.0000015780 - - - Core Hamiltonian energy: 12.8166049387 - Hartree energy: 17.9784403343 - Exchange-correlation energy: -4.1260475345 - Coulomb (electron-electron) energy: 17.5371336651 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8584E+00 0.1564E+01 - 9 Pulay/Diag. 0.50E+00 0.6 0.00000574 -17.1638927611 -4.10E-06 - - *** SCF run converged in 9 steps *** - - - Electronic density on regular grids: -8.0000017083 -0.0000017083 - Core density on regular grids: 8.0000001303 0.0000001303 - Total charge density on r-space grids: -0.0000015780 - Total charge density g-space grids: -0.0000015780 - - Overlap energy of the core charge distribution: 0.00000004628670 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.81660493871777 - Hartree energy: 17.97844033432640 - Exchange-correlation energy: -4.12604753449999 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.53713366511348 - - Total energy: -17.16389276108396 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_2.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.622833 -0.622833 - 2 H 2 0.689346 0.310654 - 3 H 2 0.687821 0.312179 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.553 -0.553 - 2 H 2 1.000 0.721 0.279 - 3 H 2 1.000 0.726 0.274 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.66631411130089 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.477952 -0.477952 - 2 H 2 0.756194 0.243806 - 3 H 2 0.765854 0.234146 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.693682 - 2 H 0.344765 - 3 H 0.348916 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.22870809 Y= 1.98828356 Z= -0.90233123 Total= 2.19539987 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90659545 -0.46512878 -0.32626329 -0.24960475 - Fermi Energy [eV] : -6.792091 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.163892761083957 - - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - ******************************************************************************* - *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 3 *** - ******************************************************************************* - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000017673 -0.0000017673 - Core density on regular grids: 7.9999997958 -0.0000002042 - Total charge density on r-space grids: -0.0000019714 - Total charge density g-space grids: -0.0000019714 - - - Core Hamiltonian energy: 12.8162449615 - Hartree energy: 17.9812576932 - Exchange-correlation energy: -4.1250216771 - Coulomb (electron-electron) energy: 17.5267741449 - Maximum deviation from MO S-orthonormality 0.6661E-15 - Minimum/Maximum MO magnitude 0.8591E+00 0.1607E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.15723552 -17.1604095236 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000017196 -0.0000017196 - Core density on regular grids: 7.9999997958 -0.0000002042 - Total charge density on r-space grids: -0.0000019238 - Total charge density g-space grids: -0.0000019238 - - - Core Hamiltonian energy: 12.8510170844 - Hartree energy: 17.9665785317 - Exchange-correlation energy: -4.1279388321 - Coulomb (electron-electron) energy: 17.5460054814 - Maximum deviation from MO S-orthonormality 0.1443E-14 - Minimum/Maximum MO magnitude 0.8603E+00 0.1569E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.01562662 -17.1432337173 1.72E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016578 -0.0000016578 - Core density on regular grids: 7.9999997958 -0.0000002042 - Total charge density on r-space grids: -0.0000018620 - Total charge density g-space grids: -0.0000018620 - - - Core Hamiltonian energy: 12.8113577492 - Hartree energy: 17.9898085851 - Exchange-correlation energy: -4.1243086837 - Coulomb (electron-electron) energy: 17.5276047629 - Maximum deviation from MO S-orthonormality 0.2442E-14 - Minimum/Maximum MO magnitude 0.8569E+00 0.1570E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00898724 -17.1560328507 -1.28E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016629 -0.0000016629 - Core density on regular grids: 7.9999997958 -0.0000002042 - Total charge density on r-space grids: -0.0000018671 - Total charge density g-space grids: -0.0000018671 - - - Core Hamiltonian energy: 12.8511265429 - Hartree energy: 17.9739107043 - Exchange-correlation energy: -4.1272141180 - Coulomb (electron-electron) energy: 17.5440749879 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8609E+00 0.1571E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00721788 -17.1350673719 2.10E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016641 -0.0000016641 - Core density on regular grids: 7.9999997958 -0.0000002042 - Total charge density on r-space grids: -0.0000018683 - Total charge density g-space grids: -0.0000018683 - - - Core Hamiltonian energy: 12.8181929012 - Hartree energy: 17.9749536169 - Exchange-correlation energy: -4.1270606596 - Coulomb (electron-electron) energy: 17.5433155691 - Maximum deviation from MO S-orthonormality 0.1443E-14 - Minimum/Maximum MO magnitude 0.8578E+00 0.1571E+01 - 5 Pulay/Diag. 0.50E+00 0.5 0.00066790 -17.1668046428 -3.17E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016641 -0.0000016641 - Core density on regular grids: 7.9999997958 -0.0000002042 - Total charge density on r-space grids: -0.0000018683 - Total charge density g-space grids: -0.0000018683 - - - Core Hamiltonian energy: 12.8201744830 - Hartree energy: 17.9751283833 - Exchange-correlation energy: -4.1270525610 - Coulomb (electron-electron) energy: 17.5434231878 - Maximum deviation from MO S-orthonormality 0.1887E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00011713 -17.1646401959 2.16E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016642 -0.0000016642 - Core density on regular grids: 7.9999997958 -0.0000002042 - Total charge density on r-space grids: -0.0000018683 - Total charge density g-space grids: -0.0000018683 - - - Core Hamiltonian energy: 12.8203467899 - Hartree energy: 17.9751753522 - Exchange-correlation energy: -4.1270475996 - Coulomb (electron-electron) energy: 17.5434996742 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 7 Pulay/Diag. 0.50E+00 0.6 0.00003686 -17.1644159587 2.24E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016642 -0.0000016642 - Core density on regular grids: 7.9999997958 -0.0000002042 - Total charge density on r-space grids: -0.0000018684 - Total charge density g-space grids: -0.0000018684 - - - Core Hamiltonian energy: 12.8203881171 - Hartree energy: 17.9751868749 - Exchange-correlation energy: -4.1270428330 - Coulomb (electron-electron) energy: 17.5435400175 - Maximum deviation from MO S-orthonormality 0.3109E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 8 Pulay/Diag. 0.50E+00 0.6 0.00002621 -17.1643583423 5.76E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016642 -0.0000016642 - Core density on regular grids: 7.9999997958 -0.0000002042 - Total charge density on r-space grids: -0.0000018684 - Total charge density g-space grids: -0.0000018684 - - - Core Hamiltonian energy: 12.8203852916 - Hartree energy: 17.9751957117 - Exchange-correlation energy: -4.1270399336 - Coulomb (electron-electron) energy: 17.5435595256 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 9 Pulay/Diag. 0.50E+00 0.6 0.00000848 -17.1643494315 8.91E-06 - - *** SCF run converged in 9 steps *** - - - Electronic density on regular grids: -8.0000016642 -0.0000016642 - Core density on regular grids: 7.9999997958 -0.0000002042 - Total charge density on r-space grids: -0.0000018684 - Total charge density g-space grids: -0.0000018684 - - Overlap energy of the core charge distribution: 0.00000004471872 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82038529157470 - Hartree energy: 17.97519571173886 - Exchange-correlation energy: -4.12703993359808 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54355952564764 - - Total energy: -17.16434943148064 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_2.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626600 -0.626600 - 2 H 2 0.686635 0.313365 - 3 H 2 0.686765 0.313235 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67329340123295 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476951 -0.476951 - 2 H 2 0.761686 0.238314 - 3 H 2 0.761363 0.238637 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700720 - 2 H 0.350451 - 3 H 0.350267 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.24698205 Y= 1.94499515 Z= -0.92491635 Total= 2.16782761 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90547079 -0.46847056 -0.32296432 -0.24923162 - Fermi Energy [eV] : -6.781937 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016642 -0.0000016642 - Core density on regular grids: 7.9999997958 -0.0000002042 - Total charge density on r-space grids: -0.0000018684 - Total charge density g-space grids: -0.0000018684 - - - Core Hamiltonian energy: 12.8203939420 - Hartree energy: 17.9751913226 - Exchange-correlation energy: -4.1270395142 - Coulomb (electron-electron) energy: 17.5435877313 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.033934 0.266981 -0.125598 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.087395 0.689083 -0.323713 - 1 1 gth_ppl 0.016830 -0.132901 0.062329 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.016570 0.130907 -0.061353 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.181160 1.418570 -0.666818 - 1 1 rho_elec 0.302069 -2.371973 1.116872 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total -0.000160 0.000667 0.001719 - - 2 2 overlap -0.044347 -0.215716 -0.094880 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.128278 -0.575348 -0.280480 - 2 2 gth_ppl 0.023519 0.109334 0.050942 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.024292 -0.109194 -0.053065 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.017590 -0.072106 -0.037962 - 2 2 rho_elec 0.190684 0.863938 0.415807 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.000305 0.000906 0.000363 - - 3 2 overlap 0.078281 -0.051264 0.220478 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.215673 -0.113734 0.604193 - 3 2 gth_ppl -0.040349 0.023567 -0.113272 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.040862 -0.021712 0.114418 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.029067 -0.010635 0.078751 - 3 2 rho_elec -0.322529 0.175246 -0.904043 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total 0.001005 0.001467 0.000525 - - Sum of total 0.000540 0.003040 0.002607 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164344750795276 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00030470 -0.00090610 -0.00036268 - 3 2 H -0.00100482 -0.00146742 -0.00052524 - SUM OF ATOMIC FORCES -0.00070012 -0.00237352 -0.00088792 0.00262910 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000015617 -0.0000015617 - Core density on regular grids: 7.9999997078 -0.0000002922 - Total charge density on r-space grids: -0.0000018540 - Total charge density g-space grids: -0.0000018540 - - - Core Hamiltonian energy: 12.8271526108 - Hartree energy: 17.9723381041 - Exchange-correlation energy: -4.1281672658 - Coulomb (electron-electron) energy: 17.5531382212 - Maximum deviation from MO S-orthonormality 0.6661E-15 - Minimum/Maximum MO magnitude 0.8553E+00 0.1686E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.13386955 -17.1615670512 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016043 -0.0000016043 - Core density on regular grids: 7.9999997078 -0.0000002922 - Total charge density on r-space grids: -0.0000018965 - Total charge density g-space grids: -0.0000018965 - - - Core Hamiltonian energy: 12.8070853104 - Hartree energy: 17.9788330192 - Exchange-correlation energy: -4.1268027203 - Coulomb (electron-electron) energy: 17.5439238074 - Maximum deviation from MO S-orthonormality 0.2442E-14 - Minimum/Maximum MO magnitude 0.8569E+00 0.1576E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00966117 -17.1737748910 -1.22E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016555 -0.0000016555 - Core density on regular grids: 7.9999997078 -0.0000002922 - Total charge density on r-space grids: -0.0000019478 - Total charge density g-space grids: -0.0000019478 - - - Core Hamiltonian energy: 12.8261973388 - Hartree energy: 17.9642965030 - Exchange-correlation energy: -4.1292153080 - Coulomb (electron-electron) energy: 17.5561001565 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8585E+00 0.1575E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00594804 -17.1716119666 2.16E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016512 -0.0000016512 - Core density on regular grids: 7.9999997078 -0.0000002922 - Total charge density on r-space grids: -0.0000019435 - Total charge density g-space grids: -0.0000019435 - - - Core Hamiltonian energy: 12.8004556057 - Hartree energy: 17.9756479660 - Exchange-correlation energy: -4.1271480839 - Coulomb (electron-electron) energy: 17.5444080589 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8559E+00 0.1574E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00501011 -17.1839350126 -1.23E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016505 -0.0000016505 - Core density on regular grids: 7.9999997078 -0.0000002922 - Total charge density on r-space grids: -0.0000019427 - Total charge density g-space grids: -0.0000019427 - - - Core Hamiltonian energy: 12.8240169160 - Hartree energy: 17.9744525233 - Exchange-correlation energy: -4.1273313441 - Coulomb (electron-electron) energy: 17.5454460750 - Maximum deviation from MO S-orthonormality 0.2442E-14 - Minimum/Maximum MO magnitude 0.8581E+00 0.1574E+01 - 5 Pulay/Diag. 0.50E+00 0.5 0.00065728 -17.1617524052 2.22E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016505 -0.0000016505 - Core density on regular grids: 7.9999997078 -0.0000002922 - Total charge density on r-space grids: -0.0000019428 - Total charge density g-space grids: -0.0000019428 - - - Core Hamiltonian energy: 12.8216113588 - Hartree energy: 17.9743712257 - Exchange-correlation energy: -4.1273169245 - Coulomb (electron-electron) energy: 17.5453498430 - Maximum deviation from MO S-orthonormality 0.1110E-14 - Minimum/Maximum MO magnitude 0.8579E+00 0.1574E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00015268 -17.1642248403 -2.47E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016505 -0.0000016505 - Core density on regular grids: 7.9999997078 -0.0000002922 - Total charge density on r-space grids: -0.0000019427 - Total charge density g-space grids: -0.0000019427 - - - Core Hamiltonian energy: 12.8215420784 - Hartree energy: 17.9743420337 - Exchange-correlation energy: -4.1273084025 - Coulomb (electron-electron) energy: 17.5452980338 - Maximum deviation from MO S-orthonormality 0.1221E-14 - Minimum/Maximum MO magnitude 0.8579E+00 0.1574E+01 - 7 Pulay/Diag. 0.50E+00 0.6 0.00004198 -17.1643147907 -9.00E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016505 -0.0000016505 - Core density on regular grids: 7.9999997078 -0.0000002922 - Total charge density on r-space grids: -0.0000019427 - Total charge density g-space grids: -0.0000019427 - - - Core Hamiltonian energy: 12.8215136137 - Hartree energy: 17.9743338409 - Exchange-correlation energy: -4.1273043369 - Coulomb (electron-electron) energy: 17.5452742509 - Maximum deviation from MO S-orthonormality 0.6809E-15 - Minimum/Maximum MO magnitude 0.8579E+00 0.1574E+01 - 8 Pulay/Diag. 0.50E+00 0.6 0.00002149 -17.1643473827 -3.26E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016504 -0.0000016504 - Core density on regular grids: 7.9999997078 -0.0000002922 - Total charge density on r-space grids: -0.0000019427 - Total charge density g-space grids: -0.0000019427 - - - Core Hamiltonian energy: 12.8215117678 - Hartree energy: 17.9743302864 - Exchange-correlation energy: -4.1273021914 - Coulomb (electron-electron) energy: 17.5452610225 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8579E+00 0.1574E+01 - 9 Pulay/Diag. 0.50E+00 0.6 0.00000818 -17.1643506375 -3.25E-06 - - *** SCF run converged in 9 steps *** - - - Electronic density on regular grids: -8.0000016504 -0.0000016504 - Core density on regular grids: 7.9999997078 -0.0000002922 - Total charge density on r-space grids: -0.0000019427 - Total charge density g-space grids: -0.0000019427 - - Overlap energy of the core charge distribution: 0.00000004558986 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82151176777914 - Hartree energy: 17.97433028642682 - Exchange-correlation energy: -4.12730219139964 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54526102249978 - - Total energy: -17.16435063751866 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_2.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.627718 -0.627718 - 2 H 2 0.685858 0.314142 - 3 H 2 0.686423 0.313577 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.555 -0.555 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.722 0.278 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67536931326470 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476599 -0.476599 - 2 H 2 0.763457 0.236543 - 3 H 2 0.759944 0.240056 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.702903 - 2 H 0.352185 - 3 H 0.350716 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.25266559 Y= 1.93124476 Z= -0.93210574 Total= 2.15925157 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90512845 -0.46944211 -0.32194709 -0.24910631 - Fermi Energy [eV] : -6.778527 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016504 -0.0000016504 - Core density on regular grids: 7.9999997078 -0.0000002922 - Total charge density on r-space grids: -0.0000019427 - Total charge density g-space grids: -0.0000019427 - - - Core Hamiltonian energy: 12.8215102155 - Hartree energy: 17.9743284451 - Exchange-correlation energy: -4.1273004600 - Coulomb (electron-electron) energy: 17.5452503544 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.033815 0.265529 -0.124188 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.085521 0.686386 -0.315972 - 1 1 gth_ppl 0.016240 -0.132979 0.060295 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.016033 0.131691 -0.059556 - 1 1 core_overlap -0.000000 0.000001 -0.000000 - 1 1 rho_core -0.182520 1.415969 -0.665343 - 1 1 rho_elec 0.303195 -2.362388 1.110662 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total 0.001546 0.004208 0.005898 - - 2 2 overlap -0.045231 -0.216702 -0.095562 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.131350 -0.579913 -0.283668 - 2 2 gth_ppl 0.024202 0.110779 0.051774 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.025044 -0.111100 -0.054000 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.018653 -0.076963 -0.039148 - 2 2 rho_elec 0.195179 0.870979 0.420313 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.000897 -0.002920 -0.000291 - - 3 2 overlap 0.079046 -0.048827 0.219751 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.216871 -0.106473 0.599640 - 3 2 gth_ppl -0.040443 0.022201 -0.112069 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.041077 -0.020591 0.113555 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.027527 -0.010048 0.074385 - 3 2 rho_elec -0.324645 0.164837 -0.898182 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total -0.000567 0.001098 -0.002919 - - Sum of total 0.000082 0.002386 0.002687 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164352299703616 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00089674 0.00291991 0.00029105 - 3 2 H 0.00056723 -0.00109789 0.00291944 - SUM OF ATOMIC FORCES 0.00146397 0.00182202 0.00321048 0.00397117 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016864 -0.0000016864 - Core density on regular grids: 7.9999997426 -0.0000002574 - Total charge density on r-space grids: -0.0000019438 - Total charge density g-space grids: -0.0000019438 - - - Core Hamiltonian energy: 12.8195131749 - Hartree energy: 17.9760476695 - Exchange-correlation energy: -4.1266701138 - Coulomb (electron-electron) energy: 17.5402312974 - Maximum deviation from MO S-orthonormality 0.6661E-15 - Minimum/Maximum MO magnitude 0.8585E+00 0.1554E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.04824996 -17.1639997701 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016719 -0.0000016719 - Core density on regular grids: 7.9999997426 -0.0000002574 - Total charge density on r-space grids: -0.0000019293 - Total charge density g-space grids: -0.0000019293 - - - Core Hamiltonian energy: 12.8286287901 - Hartree energy: 17.9724861887 - Exchange-correlation energy: -4.1274070556 - Coulomb (electron-electron) energy: 17.5450848755 - Maximum deviation from MO S-orthonormality 0.1110E-14 - Minimum/Maximum MO magnitude 0.8584E+00 0.1572E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00397166 -17.1591825776 4.82E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016537 -0.0000016537 - Core density on regular grids: 7.9999997426 -0.0000002574 - Total charge density on r-space grids: -0.0000019111 - Total charge density g-space grids: -0.0000019111 - - - Core Hamiltonian energy: 12.8188188822 - Hartree energy: 17.9788092545 - Exchange-correlation energy: -4.1264198265 - Coulomb (electron-electron) energy: 17.5400698218 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8576E+00 0.1572E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00250056 -17.1616821905 -2.50E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016553 -0.0000016553 - Core density on regular grids: 7.9999997426 -0.0000002574 - Total charge density on r-space grids: -0.0000019126 - Total charge density g-space grids: -0.0000019126 - - - Core Hamiltonian energy: 12.8297897991 - Hartree energy: 17.9742698115 - Exchange-correlation energy: -4.1272491891 - Coulomb (electron-electron) energy: 17.5447715723 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8587E+00 0.1573E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00204121 -17.1560800792 5.60E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016556 -0.0000016556 - Core density on regular grids: 7.9999997426 -0.0000002574 - Total charge density on r-space grids: -0.0000019130 - Total charge density g-space grids: -0.0000019130 - - - Core Hamiltonian energy: 12.8203654685 - Hartree energy: 17.9746025130 - Exchange-correlation energy: -4.1272002332 - Coulomb (electron-electron) energy: 17.5445193338 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8578E+00 0.1573E+01 - 5 Pulay/Diag. 0.50E+00 0.6 0.00020231 -17.1651227524 -9.04E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016556 -0.0000016556 - Core density on regular grids: 7.9999997426 -0.0000002574 - Total charge density on r-space grids: -0.0000019130 - Total charge density g-space grids: -0.0000019130 - - - Core Hamiltonian energy: 12.8210062061 - Hartree energy: 17.9746487503 - Exchange-correlation energy: -4.1271999295 - Coulomb (electron-electron) energy: 17.5445540938 - Maximum deviation from MO S-orthonormality 0.1110E-14 - Minimum/Maximum MO magnitude 0.8579E+00 0.1573E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00004162 -17.1644354739 6.87E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016556 -0.0000016556 - Core density on regular grids: 7.9999997426 -0.0000002574 - Total charge density on r-space grids: -0.0000019130 - Total charge density g-space grids: -0.0000019130 - - - Core Hamiltonian energy: 12.8210503433 - Hartree energy: 17.9746623856 - Exchange-correlation energy: -4.1271994366 - Coulomb (electron-electron) energy: 17.5445763558 - Maximum deviation from MO S-orthonormality 0.1110E-14 - Minimum/Maximum MO magnitude 0.8579E+00 0.1573E+01 - 7 Pulay/Diag. 0.50E+00 0.6 0.00001091 -17.1643772083 5.83E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016556 -0.0000016556 - Core density on regular grids: 7.9999997426 -0.0000002574 - Total charge density on r-space grids: -0.0000019130 - Total charge density g-space grids: -0.0000019130 - - - Core Hamiltonian energy: 12.8210622415 - Hartree energy: 17.9746656479 - Exchange-correlation energy: -4.1271986226 - Coulomb (electron-electron) energy: 17.5445880163 - Maximum deviation from MO S-orthonormality 0.1665E-14 - Minimum/Maximum MO magnitude 0.8579E+00 0.1573E+01 - 8 Pulay/Diag. 0.50E+00 0.6 0.00000793 -17.1643612339 1.60E-05 - - *** SCF run converged in 8 steps *** - - - Electronic density on regular grids: -8.0000016556 -0.0000016556 - Core density on regular grids: 7.9999997426 -0.0000002574 - Total charge density on r-space grids: -0.0000019130 - Total charge density g-space grids: -0.0000019130 - - Overlap energy of the core charge distribution: 0.00000004515717 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82106224146503 - Hartree energy: 17.97466564791540 - Exchange-correlation energy: -4.12719862255560 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54458801634678 - - Total energy: -17.16436123393284 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_2.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.627275 -0.627275 - 2 H 2 0.686163 0.313837 - 3 H 2 0.686562 0.313438 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.555 -0.555 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.722 0.278 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67453703638170 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476744 -0.476744 - 2 H 2 0.762741 0.237259 - 3 H 2 0.760515 0.239485 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.702031 - 2 H 0.351497 - 3 H 0.350532 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.25037622 Y= 1.93680432 Z= -0.92919083 Total= 2.16270544 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90526589 -0.46905677 -0.32235573 -0.24915793 - Fermi Energy [eV] : -6.779932 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016556 -0.0000016556 - Core density on regular grids: 7.9999997426 -0.0000002574 - Total charge density on r-space grids: -0.0000019130 - Total charge density g-space grids: -0.0000019130 - - - Core Hamiltonian energy: 12.8210616654 - Hartree energy: 17.9746688642 - Exchange-correlation energy: -4.1271978481 - Coulomb (electron-electron) energy: 17.5446000696 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.033868 0.266110 -0.124759 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.086293 0.687450 -0.319097 - 1 1 gth_ppl 0.016482 -0.132944 0.061115 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.016253 0.131375 -0.060281 - 1 1 core_overlap -0.000000 0.000001 -0.000000 - 1 1 rho_core -0.181989 1.417005 -0.665944 - 1 1 rho_elec 0.302775 -2.366226 1.113183 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total 0.000854 0.002771 0.004217 - - 2 2 overlap -0.044875 -0.216308 -0.095289 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.130112 -0.578080 -0.282388 - 2 2 gth_ppl 0.023927 0.110198 0.051440 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.024741 -0.110336 -0.053625 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.018222 -0.074999 -0.038665 - 2 2 rho_elec 0.193368 0.868154 0.418504 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.000656 -0.001371 -0.000023 - - 3 2 overlap 0.078743 -0.049802 0.220048 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.216405 -0.109370 0.601485 - 3 2 gth_ppl -0.040408 0.022745 -0.112555 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.040994 -0.021039 0.113905 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.028163 -0.010247 0.076144 - 3 2 rho_elec -0.323817 0.168991 -0.900560 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total 0.000079 0.001279 -0.001532 - - Sum of total 0.000278 0.002679 0.002661 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164357819318923 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00065581 0.00137140 0.00002327 - 3 2 H -0.00007938 -0.00127898 0.00153207 - SUM OF ATOMIC FORCES 0.00057643 0.00009243 0.00155534 0.00166129 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016574 -0.0000016574 - Core density on regular grids: 7.9999997417 -0.0000002583 - Total charge density on r-space grids: -0.0000019157 - Total charge density g-space grids: -0.0000019157 - - - Core Hamiltonian energy: 12.8210287173 - Hartree energy: 17.9747075487 - Exchange-correlation energy: -4.1272026604 - Coulomb (electron-electron) energy: 17.5445509293 - Maximum deviation from MO S-orthonormality 0.2220E-15 - Minimum/Maximum MO magnitude 0.8579E+00 0.1572E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00294651 -17.1643568951 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016565 -0.0000016565 - Core density on regular grids: 7.9999997417 -0.0000002583 - Total charge density on r-space grids: -0.0000019148 - Total charge density g-space grids: -0.0000019148 - - - Core Hamiltonian energy: 12.8214219240 - Hartree energy: 17.9745465187 - Exchange-correlation energy: -4.1272261323 - Coulomb (electron-electron) energy: 17.5447266714 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8579E+00 0.1573E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00035415 -17.1641481903 2.09E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016554 -0.0000016554 - Core density on regular grids: 7.9999997417 -0.0000002583 - Total charge density on r-space grids: -0.0000019137 - Total charge density g-space grids: -0.0000019137 - - - Core Hamiltonian energy: 12.8209408127 - Hartree energy: 17.9748991340 - Exchange-correlation energy: -4.1271576948 - Coulomb (electron-electron) energy: 17.5443745389 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8579E+00 0.1573E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00015403 -17.1642082488 -6.01E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016555 -0.0000016555 - Core density on regular grids: 7.9999997417 -0.0000002583 - Total charge density on r-space grids: -0.0000019138 - Total charge density g-space grids: -0.0000019138 - - - Core Hamiltonian energy: 12.8215672701 - Hartree energy: 17.9746264451 - Exchange-correlation energy: -4.1272064045 - Coulomb (electron-electron) energy: 17.5446493681 - Maximum deviation from MO S-orthonormality 0.7772E-15 - Minimum/Maximum MO magnitude 0.8579E+00 0.1573E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00012071 -17.1639031901 3.05E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016555 -0.0000016555 - Core density on regular grids: 7.9999997417 -0.0000002583 - Total charge density on r-space grids: -0.0000019138 - Total charge density g-space grids: -0.0000019138 - - - Core Hamiltonian energy: 12.8210067485 - Hartree energy: 17.9746580595 - Exchange-correlation energy: -4.1272007139 - Coulomb (electron-electron) energy: 17.5446168047 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8579E+00 0.1573E+01 - 5 Pulay/Diag. 0.50E+00 0.6 0.00001802 -17.1644264066 -5.23E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016555 -0.0000016555 - Core density on regular grids: 7.9999997417 -0.0000002583 - Total charge density on r-space grids: -0.0000019138 - Total charge density g-space grids: -0.0000019138 - - - Core Hamiltonian energy: 12.8210732301 - Hartree energy: 17.9746586824 - Exchange-correlation energy: -4.1272005998 - Coulomb (electron-electron) energy: 17.5446164090 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8579E+00 0.1573E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00000192 -17.1643591881 6.72E-05 - - *** SCF run converged in 6 steps *** - - - Electronic density on regular grids: -8.0000016555 -0.0000016555 - Core density on regular grids: 7.9999997417 -0.0000002583 - Total charge density on r-space grids: -0.0000019138 - Total charge density g-space grids: -0.0000019138 - - Overlap energy of the core charge distribution: 0.00000004516714 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82107323008926 - Hartree energy: 17.97465868239385 - Exchange-correlation energy: -4.12720059978790 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54461640899944 - - Total energy: -17.16435918805248 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_2.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.627283 -0.627283 - 2 H 2 0.686159 0.313841 - 3 H 2 0.686558 0.313442 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.555 -0.555 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.722 0.278 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67455865086386 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476739 -0.476739 - 2 H 2 0.762762 0.237238 - 3 H 2 0.760500 0.239500 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.702049 - 2 H 0.351509 - 3 H 0.350538 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.25044334 Y= 1.93663225 Z= -0.92928396 Total= 2.16259914 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90526109 -0.46906584 -0.32234348 -0.24915522 - Fermi Energy [eV] : -6.779858 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016555 -0.0000016555 - Core density on regular grids: 7.9999997417 -0.0000002583 - Total charge density on r-space grids: -0.0000019138 - Total charge density g-space grids: -0.0000019138 - - - Core Hamiltonian energy: 12.8210735927 - Hartree energy: 17.9746595229 - Exchange-correlation energy: -4.1272004382 - Coulomb (electron-electron) energy: 17.5446159114 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.033866 0.266094 -0.124744 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.086273 0.687422 -0.319014 - 1 1 gth_ppl 0.016475 -0.132944 0.061093 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.016247 0.131382 -0.060262 - 1 1 core_overlap -0.000000 0.000001 -0.000000 - 1 1 rho_core -0.182005 1.416976 -0.665932 - 1 1 rho_elec 0.302789 -2.366122 1.113120 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total 0.000873 0.002809 0.004262 - - 2 2 overlap -0.044885 -0.216317 -0.095296 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.130144 -0.578128 -0.282422 - 2 2 gth_ppl 0.023934 0.110213 0.051449 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.024749 -0.110355 -0.053634 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.018234 -0.075052 -0.038679 - 2 2 rho_elec 0.193415 0.868227 0.418552 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.000662 -0.001413 -0.000030 - - 3 2 overlap 0.078751 -0.049777 0.220040 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.216417 -0.109294 0.601436 - 3 2 gth_ppl -0.040409 0.022731 -0.112542 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.040996 -0.021027 0.113896 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.028146 -0.010242 0.076097 - 3 2 rho_elec -0.323839 0.168883 -0.900498 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total 0.000062 0.001275 -0.001569 - - Sum of total 0.000273 0.002671 0.002662 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164357823356635 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00066221 0.00141278 0.00003045 - 3 2 H -0.00006229 -0.00127486 0.00156940 - SUM OF ATOMIC FORCES 0.00059992 0.00013791 0.00159984 0.00171418 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016499 -0.0000016499 - Core density on regular grids: 7.9999997412 -0.0000002588 - Total charge density on r-space grids: -0.0000019087 - Total charge density g-space grids: -0.0000019087 - - - Core Hamiltonian energy: 12.8213564964 - Hartree energy: 17.9744540552 - Exchange-correlation energy: -4.1272674116 - Coulomb (electron-electron) energy: 17.5452222387 - Maximum deviation from MO S-orthonormality 0.2220E-15 - Minimum/Maximum MO magnitude 0.8578E+00 0.1578E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00802053 -17.1643473607 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016525 -0.0000016525 - Core density on regular grids: 7.9999997412 -0.0000002588 - Total charge density on r-space grids: -0.0000019113 - Total charge density g-space grids: -0.0000019113 - - - Core Hamiltonian energy: 12.8199040425 - Hartree energy: 17.9750035587 - Exchange-correlation energy: -4.1271593058 - Coulomb (electron-electron) energy: 17.5444944867 - Maximum deviation from MO S-orthonormality 0.1887E-14 - Minimum/Maximum MO magnitude 0.8578E+00 0.1573E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00075089 -17.1651422053 -7.95E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016557 -0.0000016557 - Core density on regular grids: 7.9999997412 -0.0000002588 - Total charge density on r-space grids: -0.0000019146 - Total charge density g-space grids: -0.0000019146 - - - Core Hamiltonian energy: 12.8214537128 - Hartree energy: 17.9739425697 - Exchange-correlation energy: -4.1273355504 - Coulomb (electron-electron) energy: 17.5453898326 - Maximum deviation from MO S-orthonormality 0.8882E-15 - Minimum/Maximum MO magnitude 0.8579E+00 0.1573E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00042236 -17.1648297687 3.12E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016555 -0.0000016555 - Core density on regular grids: 7.9999997412 -0.0000002588 - Total charge density on r-space grids: -0.0000019143 - Total charge density g-space grids: -0.0000019143 - - - Core Hamiltonian energy: 12.8195922088 - Hartree energy: 17.9747311696 - Exchange-correlation energy: -4.1271923425 - Coulomb (electron-electron) energy: 17.5445790950 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8578E+00 0.1573E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00035232 -17.1657594648 -9.30E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016554 -0.0000016554 - Core density on regular grids: 7.9999997412 -0.0000002588 - Total charge density on r-space grids: -0.0000019143 - Total charge density g-space grids: -0.0000019143 - - - Core Hamiltonian energy: 12.8212253974 - Hartree energy: 17.9746627001 - Exchange-correlation energy: -4.1272029487 - Coulomb (electron-electron) energy: 17.5446375046 - Maximum deviation from MO S-orthonormality 0.1110E-14 - Minimum/Maximum MO magnitude 0.8579E+00 0.1573E+01 - 5 Pulay/Diag. 0.50E+00 0.5 0.00004055 -17.1642053519 1.55E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016554 -0.0000016554 - Core density on regular grids: 7.9999997412 -0.0000002588 - Total charge density on r-space grids: -0.0000019143 - Total charge density g-space grids: -0.0000019143 - - - Core Hamiltonian energy: 12.8210885788 - Hartree energy: 17.9746565936 - Exchange-correlation energy: -4.1272025833 - Coulomb (electron-electron) energy: 17.5446325010 - Maximum deviation from MO S-orthonormality 0.3109E-14 - Minimum/Maximum MO magnitude 0.8579E+00 0.1573E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00000852 -17.1643479116 -1.43E-04 - - *** SCF run converged in 6 steps *** - - - Electronic density on regular grids: -8.0000016554 -0.0000016554 - Core density on regular grids: 7.9999997412 -0.0000002588 - Total charge density on r-space grids: -0.0000019143 - Total charge density g-space grids: -0.0000019143 - - Overlap energy of the core charge distribution: 0.00000004517292 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82108857879665 - Hartree energy: 17.97465659363417 - Exchange-correlation energy: -4.12720258330050 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54463250095737 - - Total energy: -17.16434791161160 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_2.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.627289 -0.627289 - 2 H 2 0.686155 0.313845 - 3 H 2 0.686556 0.313444 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.555 -0.555 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.722 0.278 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67457382607063 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476736 -0.476736 - 2 H 2 0.762774 0.237226 - 3 H 2 0.760490 0.239510 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.702059 - 2 H 0.351515 - 3 H 0.350542 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.25048377 Y= 1.93652863 Z= -0.92933952 Total= 2.16253490 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90525846 -0.46907116 -0.32233630 -0.24915368 - Fermi Energy [eV] : -6.779816 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016554 -0.0000016554 - Core density on regular grids: 7.9999997412 -0.0000002588 - Total charge density on r-space grids: -0.0000019142 - Total charge density g-space grids: -0.0000019142 - - - Core Hamiltonian energy: 12.8210828164 - Hartree energy: 17.9746521975 - Exchange-correlation energy: -4.1272023352 - Coulomb (electron-electron) energy: 17.5446270705 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.033865 0.266086 -0.124734 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.086261 0.687407 -0.318966 - 1 1 gth_ppl 0.016472 -0.132945 0.061081 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.016244 0.131387 -0.060251 - 1 1 core_overlap -0.000000 0.000001 -0.000000 - 1 1 rho_core -0.182014 1.416960 -0.665923 - 1 1 rho_elec 0.302796 -2.366064 1.113082 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total 0.000883 0.002832 0.004288 - - 2 2 overlap -0.044890 -0.216324 -0.095301 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.130163 -0.578157 -0.282442 - 2 2 gth_ppl 0.023938 0.110222 0.051454 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.024753 -0.110367 -0.053640 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.018240 -0.075082 -0.038686 - 2 2 rho_elec 0.193443 0.868272 0.418581 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.000666 -0.001437 -0.000035 - - 3 2 overlap 0.078755 -0.049762 0.220035 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.216424 -0.109250 0.601408 - 3 2 gth_ppl -0.040410 0.022723 -0.112535 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.040997 -0.021020 0.113891 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.028136 -0.010239 0.076070 - 3 2 rho_elec -0.323851 0.168822 -0.900460 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total 0.000052 0.001272 -0.001591 - - Sum of total 0.000270 0.002667 0.002663 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164357822016591 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00066592 0.00143680 0.00003468 - 3 2 H -0.00005243 -0.00127247 0.00159089 - SUM OF ATOMIC FORCES 0.00061349 0.00016433 0.00162557 0.00174523 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - ******************************************************************************* - *** BRENT - NUMBER OF ENERGY EVALUATIONS : 5 *** - ******************************************************************************* - - -------- Informations at step = 2 ------------ - Optimization Method = CG - Total Energy = -17.1643578234 - Real energy change = -0.0000130725 - Decrease in energy = YES - Used time = 54.554 - - Convergence check : - Max. step size = 0.0084583772 - Conv. limit for step size = 0.0010000000 - Convergence in step size = NO - RMS step size = 0.0041001011 - Conv. limit for RMS step = 0.0010000000 - Convergence in RMS step = NO - Max. gradient = 0.0014597313 - Conv. limit for gradients = 0.0010000000 - Conv. for gradients = NO - RMS gradient = 0.0007075880 - Conv. limit for RMS grad. = 0.0010000000 - Conv. in RMS gradients = YES - --------------------------------------------------- - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016572 -0.0000016572 - Core density on regular grids: 7.9999997417 -0.0000002583 - Total charge density on r-space grids: -0.0000019155 - Total charge density g-space grids: -0.0000019155 - - - Core Hamiltonian energy: 12.8209944442 - Hartree energy: 17.9747188526 - Exchange-correlation energy: -4.1271795885 - Coulomb (electron-electron) energy: 17.5444249825 - Maximum deviation from MO S-orthonormality 0.4441E-15 - Minimum/Maximum MO magnitude 0.8579E+00 0.1572E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00252682 -17.1643567924 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016564 -0.0000016564 - Core density on regular grids: 7.9999997417 -0.0000002583 - Total charge density on r-space grids: -0.0000019147 - Total charge density g-space grids: -0.0000019147 - - - Core Hamiltonian energy: 12.8214458783 - Hartree energy: 17.9745468911 - Exchange-correlation energy: -4.1272138432 - Coulomb (electron-electron) energy: 17.5446558092 - Maximum deviation from MO S-orthonormality 0.1110E-14 - Minimum/Maximum MO magnitude 0.8579E+00 0.1573E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00022895 -17.1641115745 2.45E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016554 -0.0000016554 - Core density on regular grids: 7.9999997417 -0.0000002583 - Total charge density on r-space grids: -0.0000019137 - Total charge density g-space grids: -0.0000019137 - - - Core Hamiltonian energy: 12.8209568739 - Hartree energy: 17.9748823816 - Exchange-correlation energy: -4.1271587777 - Coulomb (electron-electron) energy: 17.5443760029 - Maximum deviation from MO S-orthonormality 0.1221E-14 - Minimum/Maximum MO magnitude 0.8579E+00 0.1573E+01 - 3 Pulay/Diag. 0.50E+00 0.7 0.00013301 -17.1642100229 -9.84E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016555 -0.0000016555 - Core density on regular grids: 7.9999997417 -0.0000002583 - Total charge density on r-space grids: -0.0000019138 - Total charge density g-space grids: -0.0000019138 - - - Core Hamiltonian energy: 12.8215420346 - Hartree energy: 17.9746354587 - Exchange-correlation energy: -4.1272036581 - Coulomb (electron-electron) energy: 17.5446300755 - Maximum deviation from MO S-orthonormality 0.8882E-15 - Minimum/Maximum MO magnitude 0.8579E+00 0.1573E+01 - 4 Pulay/Diag. 0.50E+00 0.7 0.00011032 -17.1639166656 2.93E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016555 -0.0000016555 - Core density on regular grids: 7.9999997417 -0.0000002583 - Total charge density on r-space grids: -0.0000019138 - Total charge density g-space grids: -0.0000019138 - - - Core Hamiltonian energy: 12.8210305585 - Hartree energy: 17.9746561368 - Exchange-correlation energy: -4.1272004601 - Coulomb (electron-electron) energy: 17.5446127063 - Maximum deviation from MO S-orthonormality 0.1110E-14 - Minimum/Maximum MO magnitude 0.8579E+00 0.1573E+01 - 5 Pulay/Diag. 0.50E+00 0.7 0.00001229 -17.1644042656 -4.88E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016555 -0.0000016555 - Core density on regular grids: 7.9999997417 -0.0000002583 - Total charge density on r-space grids: -0.0000019138 - Total charge density g-space grids: -0.0000019138 - - - Core Hamiltonian energy: 12.8210715610 - Hartree energy: 17.9746581833 - Exchange-correlation energy: -4.1272005056 - Coulomb (electron-electron) energy: 17.5446142375 - Maximum deviation from MO S-orthonormality 0.1665E-14 - Minimum/Maximum MO magnitude 0.8579E+00 0.1573E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00000255 -17.1643612620 4.30E-05 - - *** SCF run converged in 6 steps *** - - - Electronic density on regular grids: -8.0000016555 -0.0000016555 - Core density on regular grids: 7.9999997417 -0.0000002583 - Total charge density on r-space grids: -0.0000019138 - Total charge density g-space grids: -0.0000019138 - - Overlap energy of the core charge distribution: 0.00000004516714 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82107156098273 - Hartree energy: 17.97465818333018 - Exchange-correlation energy: -4.12720050558456 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54461423753081 - - Total energy: -17.16436126201934 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_2.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.627283 -0.627283 - 2 H 2 0.686158 0.313842 - 3 H 2 0.686558 0.313442 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.555 -0.555 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.722 0.278 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67455853522465 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476739 -0.476739 - 2 H 2 0.762762 0.237238 - 3 H 2 0.760500 0.239500 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.702050 - 2 H 0.351510 - 3 H 0.350538 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.25044313 Y= 1.93663424 Z= -0.92928232 Total= 2.16260019 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90526134 -0.46906609 -0.32234377 -0.24915549 - Fermi Energy [eV] : -6.779866 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016555 -0.0000016555 - Core density on regular grids: 7.9999997417 -0.0000002583 - Total charge density on r-space grids: -0.0000019138 - Total charge density g-space grids: -0.0000019138 - - - Core Hamiltonian energy: 12.8210734655 - Hartree energy: 17.9746596454 - Exchange-correlation energy: -4.1272004335 - Coulomb (electron-electron) energy: 17.5446159202 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.033866 0.266094 -0.124744 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.086273 0.687422 -0.319014 - 1 1 gth_ppl 0.016475 -0.132944 0.061093 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.016247 0.131382 -0.060262 - 1 1 core_overlap -0.000000 0.000001 -0.000000 - 1 1 rho_core -0.182005 1.416977 -0.665931 - 1 1 rho_elec 0.302789 -2.366122 1.113120 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total 0.000873 0.002809 0.004262 - - 2 2 overlap -0.044885 -0.216318 -0.095296 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.130144 -0.578128 -0.282422 - 2 2 gth_ppl 0.023934 0.110213 0.051449 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.024749 -0.110355 -0.053634 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.018234 -0.075052 -0.038679 - 2 2 rho_elec 0.193415 0.868227 0.418552 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.000662 -0.001413 -0.000030 - - 3 2 overlap 0.078751 -0.049776 0.220040 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.216417 -0.109294 0.601436 - 3 2 gth_ppl -0.040409 0.022731 -0.112542 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.040996 -0.021027 0.113896 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.028146 -0.010242 0.076097 - 3 2 rho_elec -0.323839 0.168883 -0.900498 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total 0.000062 0.001275 -0.001569 - - Sum of total 0.000273 0.002671 0.002662 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164357823356227 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00066220 0.00141275 0.00003045 - 3 2 H -0.00006233 -0.00127484 0.00156929 - SUM OF ATOMIC FORCES 0.00059987 0.00013791 0.00159974 0.00171406 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - -------------------------- - OPTIMIZATION STEP: 3 - -------------------------- - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016554 -0.0000016554 - Core density on regular grids: 7.9999997417 -0.0000002583 - Total charge density on r-space grids: -0.0000019137 - Total charge density g-space grids: -0.0000019137 - - - Core Hamiltonian energy: 12.8210692744 - Hartree energy: 17.9746637175 - Exchange-correlation energy: -4.1272003120 - Coulomb (electron-electron) energy: 17.5446207363 - Maximum deviation from MO S-orthonormality 0.4441E-15 - Minimum/Maximum MO magnitude 0.8579E+00 0.1573E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00011612 -17.1643578208 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016554 -0.0000016554 - Core density on regular grids: 7.9999997417 -0.0000002583 - Total charge density on r-space grids: -0.0000019137 - Total charge density g-space grids: -0.0000019137 - - - Core Hamiltonian energy: 12.8210599763 - Hartree energy: 17.9746671286 - Exchange-correlation energy: -4.1271994587 - Coulomb (electron-electron) energy: 17.5446128504 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8579E+00 0.1573E+01 - 2 Pulay/Diag. 0.50E+00 0.6 0.00000902 -17.1643628545 -5.03E-06 - - *** SCF run converged in 2 steps *** - - - Electronic density on regular grids: -8.0000016554 -0.0000016554 - Core density on regular grids: 7.9999997417 -0.0000002583 - Total charge density on r-space grids: -0.0000019137 - Total charge density g-space grids: -0.0000019137 - - Overlap energy of the core charge distribution: 0.00000004516714 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82105997632103 - Hartree energy: 17.97466712860893 - Exchange-correlation energy: -4.12719945867212 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54461285042951 - - Total energy: -17.16436285448985 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_3.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.627282 -0.627282 - 2 H 2 0.686160 0.313840 - 3 H 2 0.686557 0.313443 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.555 -0.555 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.722 0.278 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67456585946559 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476738 -0.476738 - 2 H 2 0.762763 0.237237 - 3 H 2 0.760499 0.239501 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.702046 - 2 H 0.351505 - 3 H 0.350539 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.25044808 Y= 1.93661534 Z= -0.92929309 Total= 2.16258846 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90526174 -0.46906644 -0.32234339 -0.24915566 - Fermi Energy [eV] : -6.779870 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164362854489852 - - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016526 -0.0000016526 - Core density on regular grids: 7.9999997123 -0.0000002877 - Total charge density on r-space grids: -0.0000019404 - Total charge density g-space grids: -0.0000019404 - - - Core Hamiltonian energy: 12.8216067481 - Hartree energy: 17.9742760979 - Exchange-correlation energy: -4.1273602277 - Coulomb (electron-electron) energy: 17.5455755279 - Maximum deviation from MO S-orthonormality 0.2220E-15 - Minimum/Maximum MO magnitude 0.8579E+00 0.1572E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00461243 -17.1643678820 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016533 -0.0000016533 - Core density on regular grids: 7.9999997123 -0.0000002877 - Total charge density on r-space grids: -0.0000019411 - Total charge density g-space grids: -0.0000019411 - - - Core Hamiltonian energy: 12.8230691748 - Hartree energy: 17.9737189178 - Exchange-correlation energy: -4.1274698205 - Coulomb (electron-electron) energy: 17.5462522543 - Maximum deviation from MO S-orthonormality 0.8882E-15 - Minimum/Maximum MO magnitude 0.8579E+00 0.1574E+01 - 2 Pulay/Diag. 0.50E+00 0.6 0.00040361 -17.1635722282 7.96E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016538 -0.0000016538 - Core density on regular grids: 7.9999997123 -0.0000002877 - Total charge density on r-space grids: -0.0000019415 - Total charge density g-space grids: -0.0000019415 - - - Core Hamiltonian energy: 12.8217274273 - Hartree energy: 17.9741922006 - Exchange-correlation energy: -4.1273978836 - Coulomb (electron-electron) energy: 17.5458956172 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8578E+00 0.1574E+01 - 3 Pulay/Diag. 0.50E+00 0.6 0.00019446 -17.1643687561 -7.97E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016539 -0.0000016539 - Core density on regular grids: 7.9999997123 -0.0000002877 - Total charge density on r-space grids: -0.0000019416 - Total charge density g-space grids: -0.0000019416 - - - Core Hamiltonian energy: 12.8225419226 - Hartree energy: 17.9739299686 - Exchange-correlation energy: -4.1274478344 - Coulomb (electron-electron) energy: 17.5461775729 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8579E+00 0.1574E+01 - 4 Pulay/Diag. 0.50E+00 0.6 0.00011950 -17.1638664436 5.02E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016539 -0.0000016539 - Core density on regular grids: 7.9999997123 -0.0000002877 - Total charge density on r-space grids: -0.0000019416 - Total charge density g-space grids: -0.0000019416 - - - Core Hamiltonian energy: 12.8220013111 - Hartree energy: 17.9739401131 - Exchange-correlation energy: -4.1274472470 - Coulomb (electron-electron) energy: 17.5461770187 - Maximum deviation from MO S-orthonormality 0.1221E-14 - Minimum/Maximum MO magnitude 0.8578E+00 0.1574E+01 - 5 Pulay/Diag. 0.50E+00 0.7 0.00000776 -17.1643963231 -5.30E-04 - - *** SCF run converged in 5 steps *** - - - Electronic density on regular grids: -8.0000016539 -0.0000016539 - Core density on regular grids: 7.9999997123 -0.0000002877 - Total charge density on r-space grids: -0.0000019416 - Total charge density g-space grids: -0.0000019416 - - Overlap energy of the core charge distribution: 0.00000004552175 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82200131109412 - Hartree energy: 17.97394011312325 - Exchange-correlation energy: -4.12744724697198 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54617701865864 - - Total energy: -17.16439632314768 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_3.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.627796 -0.627796 - 2 H 2 0.685946 0.314054 - 3 H 2 0.686258 0.313742 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.555 -0.555 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.722 0.278 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67604470424950 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476506 -0.476506 - 2 H 2 0.762592 0.237408 - 3 H 2 0.760901 0.239099 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.703126 - 2 H 0.351925 - 3 H 0.351199 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.25213450 Y= 1.93131380 Z= -0.93066314 Total= 2.15862889 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90516141 -0.46956221 -0.32189110 -0.24911363 - Fermi Energy [eV] : -6.778727 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164396323147685 - - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016520 -0.0000016520 - Core density on regular grids: 7.9999996759 -0.0000003241 - Total charge density on r-space grids: -0.0000019761 - Total charge density g-space grids: -0.0000019761 - - - Core Hamiltonian energy: 12.8236288955 - Hartree energy: 17.9727415183 - Exchange-correlation energy: -4.1278576534 - Coulomb (electron-electron) energy: 17.5488161127 - Maximum deviation from MO S-orthonormality 0.4441E-15 - Minimum/Maximum MO magnitude 0.8577E+00 0.1577E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00173076 -17.1643777394 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016517 -0.0000016517 - Core density on regular grids: 7.9999996759 -0.0000003241 - Total charge density on r-space grids: -0.0000019759 - Total charge density g-space grids: -0.0000019759 - - - Core Hamiltonian energy: 12.8231115359 - Hartree energy: 17.9729363620 - Exchange-correlation energy: -4.1278180737 - Coulomb (electron-electron) energy: 17.5485715188 - Maximum deviation from MO S-orthonormality 0.1665E-14 - Minimum/Maximum MO magnitude 0.8577E+00 0.1576E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00015096 -17.1646606755 -2.83E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016515 -0.0000016515 - Core density on regular grids: 7.9999996759 -0.0000003241 - Total charge density on r-space grids: -0.0000019757 - Total charge density g-space grids: -0.0000019757 - - - Core Hamiltonian energy: 12.8235785616 - Hartree energy: 17.9727476811 - Exchange-correlation energy: -4.1278459242 - Coulomb (electron-electron) energy: 17.5487107797 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8577E+00 0.1576E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00008404 -17.1644101813 2.50E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016515 -0.0000016515 - Core density on regular grids: 7.9999996759 -0.0000003241 - Total charge density on r-space grids: -0.0000019756 - Total charge density g-space grids: -0.0000019756 - - - Core Hamiltonian energy: 12.8232457346 - Hartree energy: 17.9728643244 - Exchange-correlation energy: -4.1278238939 - Coulomb (electron-electron) energy: 17.5485861892 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8577E+00 0.1576E+01 - 4 Pulay/Diag. 0.50E+00 0.6 0.00005342 -17.1646043347 -1.94E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016515 -0.0000016515 - Core density on regular grids: 7.9999996759 -0.0000003241 - Total charge density on r-space grids: -0.0000019756 - Total charge density g-space grids: -0.0000019756 - - - Core Hamiltonian energy: 12.8234882855 - Hartree energy: 17.9728599116 - Exchange-correlation energy: -4.1278241655 - Coulomb (electron-electron) energy: 17.5485867226 - Maximum deviation from MO S-orthonormality 0.8882E-15 - Minimum/Maximum MO magnitude 0.8577E+00 0.1576E+01 - 5 Pulay/Diag. 0.50E+00 0.6 0.00000379 -17.1643664682 2.38E-04 - - *** SCF run converged in 5 steps *** - - - Electronic density on regular grids: -8.0000016515 -0.0000016515 - Core density on regular grids: 7.9999996759 -0.0000003241 - Total charge density on r-space grids: -0.0000019756 - Total charge density g-space grids: -0.0000019756 - - Overlap energy of the core charge distribution: 0.00000004610784 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82348828553201 - Hartree energy: 17.97285991155242 - Exchange-correlation energy: -4.12782416552380 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54858672257665 - - Total energy: -17.16436646824638 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_3.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.628630 -0.628630 - 2 H 2 0.685594 0.314406 - 3 H 2 0.685776 0.314224 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.555 -0.555 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.722 0.278 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67837760661346 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476141 -0.476141 - 2 H 2 0.762320 0.237680 - 3 H 2 0.761539 0.238461 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.704867 - 2 H 0.352611 - 3 H 0.352255 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.25484854 Y= 1.92266751 Z= -0.93279360 Total= 2.15213894 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90498599 -0.47035322 -0.32115161 -0.24903992 - Fermi Energy [eV] : -6.776721 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164366468246378 - - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - ******************************************************************************* - *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 3 *** - ******************************************************************************* - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016579 -0.0000016579 - Core density on regular grids: 7.9999997123 -0.0000002877 - Total charge density on r-space grids: -0.0000019456 - Total charge density g-space grids: -0.0000019456 - - - Core Hamiltonian energy: 12.8235144820 - Hartree energy: 17.9727832695 - Exchange-correlation energy: -4.1277453985 - Coulomb (electron-electron) energy: 17.5482665219 - Maximum deviation from MO S-orthonormality 0.6661E-15 - Minimum/Maximum MO magnitude 0.8576E+00 0.1583E+01 - 1 Pulay/Diag. 0.50E+00 0.4 0.01629198 -17.1643381474 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016556 -0.0000016556 - Core density on regular grids: 7.9999997123 -0.0000002877 - Total charge density on r-space grids: -0.0000019434 - Total charge density g-space grids: -0.0000019434 - - - Core Hamiltonian energy: 12.8183930035 - Hartree energy: 17.9747233090 - Exchange-correlation energy: -4.1273678626 - Coulomb (electron-electron) energy: 17.5459357265 - Maximum deviation from MO S-orthonormality 0.3331E-14 - Minimum/Maximum MO magnitude 0.8575E+00 0.1574E+01 - 2 Pulay/Diag. 0.50E+00 0.6 0.00134289 -17.1671420505 -2.80E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016542 -0.0000016542 - Core density on regular grids: 7.9999997123 -0.0000002877 - Total charge density on r-space grids: -0.0000019419 - Total charge density g-space grids: -0.0000019419 - - - Core Hamiltonian energy: 12.8230459234 - Hartree energy: 17.9731428901 - Exchange-correlation energy: -4.1276116787 - Coulomb (electron-electron) energy: 17.5471388965 - Maximum deviation from MO S-orthonormality 0.2109E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1574E+01 - 3 Pulay/Diag. 0.50E+00 0.7 0.00065009 -17.1643133656 2.83E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016538 -0.0000016538 - Core density on regular grids: 7.9999997123 -0.0000002877 - Total charge density on r-space grids: -0.0000019416 - Total charge density g-space grids: -0.0000019416 - - - Core Hamiltonian energy: 12.8203256123 - Hartree energy: 17.9739978678 - Exchange-correlation energy: -4.1274483602 - Coulomb (electron-electron) energy: 17.5462173299 - Maximum deviation from MO S-orthonormality 0.5551E-15 - Minimum/Maximum MO magnitude 0.8577E+00 0.1574E+01 - 4 Pulay/Diag. 0.50E+00 0.6 0.00038072 -17.1660153805 -1.70E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016539 -0.0000016539 - Core density on regular grids: 7.9999997123 -0.0000002877 - Total charge density on r-space grids: -0.0000019416 - Total charge density g-space grids: -0.0000019416 - - - Core Hamiltonian energy: 12.8220829462 - Hartree energy: 17.9739648708 - Exchange-correlation energy: -4.1274496671 - Coulomb (electron-electron) energy: 17.5462165332 - Maximum deviation from MO S-orthonormality 0.6661E-15 - Minimum/Maximum MO magnitude 0.8578E+00 0.1574E+01 - 5 Pulay/Diag. 0.50E+00 0.5 0.00002188 -17.1642923505 1.72E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016539 -0.0000016539 - Core density on regular grids: 7.9999997123 -0.0000002877 - Total charge density on r-space grids: -0.0000019416 - Total charge density g-space grids: -0.0000019416 - - - Core Hamiltonian energy: 12.8220380005 - Hartree energy: 17.9739530098 - Exchange-correlation energy: -4.1274487748 - Coulomb (electron-electron) energy: 17.5462047032 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8578E+00 0.1574E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00000626 -17.1643482650 -5.59E-05 - - *** SCF run converged in 6 steps *** - - - Electronic density on regular grids: -8.0000016539 -0.0000016539 - Core density on regular grids: 7.9999997123 -0.0000002877 - Total charge density on r-space grids: -0.0000019416 - Total charge density g-space grids: -0.0000019416 - - Overlap energy of the core charge distribution: 0.00000004552175 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82203800046754 - Hartree energy: 17.97395300977971 - Exchange-correlation energy: -4.12744877482767 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54620470322474 - - Total energy: -17.16434826497350 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_3.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.627794 -0.627794 - 2 H 2 0.685947 0.314053 - 3 H 2 0.686259 0.313741 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.555 -0.555 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.722 0.278 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67605500213534 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476505 -0.476505 - 2 H 2 0.762592 0.237408 - 3 H 2 0.760903 0.239097 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.703115 - 2 H 0.351923 - 3 H 0.351190 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.25212207 Y= 1.93129618 Z= -0.93062817 Total= 2.15859660 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90515849 -0.46955918 -0.32188689 -0.24911010 - Fermi Energy [eV] : -6.778630 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016539 -0.0000016539 - Core density on regular grids: 7.9999997123 -0.0000002877 - Total charge density on r-space grids: -0.0000019416 - Total charge density g-space grids: -0.0000019416 - - - Core Hamiltonian energy: 12.8220253033 - Hartree energy: 17.9739426184 - Exchange-correlation energy: -4.1274480041 - Coulomb (electron-electron) energy: 17.5461875107 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.034209 0.264948 -0.125202 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.087364 0.683787 -0.320692 - 1 1 gth_ppl 0.016749 -0.132313 0.061599 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.016565 0.131062 -0.060928 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.183986 1.413862 -0.669143 - 1 1 rho_elec 0.305844 -2.358373 1.117501 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total 0.000469 0.002973 0.003135 - - 2 2 overlap -0.045255 -0.216224 -0.095204 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.131149 -0.577449 -0.282075 - 2 2 gth_ppl 0.024109 0.110083 0.051354 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.024949 -0.110446 -0.053567 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.018283 -0.074596 -0.038057 - 2 2 rho_elec 0.194939 0.867571 0.418060 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.000590 -0.001063 0.000510 - - 3 2 overlap 0.079464 -0.048724 0.220406 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.218513 -0.106337 0.602767 - 3 2 gth_ppl -0.040857 0.022230 -0.112953 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.041514 -0.020615 0.114495 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.028517 -0.010642 0.077003 - 3 2 rho_elec -0.327019 0.164634 -0.902638 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total 0.000133 0.000546 -0.000920 - - Sum of total 0.000012 0.002456 0.002726 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164370582764302 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00059026 0.00106279 -0.00051045 - 3 2 H -0.00013268 -0.00054556 0.00091965 - SUM OF ATOMIC FORCES 0.00045757 0.00051723 0.00040920 0.00080271 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016459 -0.0000016459 - Core density on regular grids: 7.9999996925 -0.0000003075 - Total charge density on r-space grids: -0.0000019534 - Total charge density g-space grids: -0.0000019534 - - - Core Hamiltonian energy: 12.8204193668 - Hartree energy: 17.9753187555 - Exchange-correlation energy: -4.1271285413 - Coulomb (electron-electron) energy: 17.5437995643 - Maximum deviation from MO S-orthonormality 0.6661E-15 - Minimum/Maximum MO magnitude 0.8581E+00 0.1561E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.02780149 -17.1642809191 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016498 -0.0000016498 - Core density on regular grids: 7.9999996925 -0.0000003075 - Total charge density on r-space grids: -0.0000019572 - Total charge density g-space grids: -0.0000019572 - - - Core Hamiltonian energy: 12.8290154789 - Hartree energy: 17.9720127164 - Exchange-correlation energy: -4.1277780633 - Coulomb (electron-electron) energy: 17.5478217867 - Maximum deviation from MO S-orthonormality 0.1887E-14 - Minimum/Maximum MO magnitude 0.8583E+00 0.1575E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00230834 -17.1596403680 4.64E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016522 -0.0000016522 - Core density on regular grids: 7.9999996925 -0.0000003075 - Total charge density on r-space grids: -0.0000019597 - Total charge density g-space grids: -0.0000019597 - - - Core Hamiltonian energy: 12.8210052871 - Hartree energy: 17.9747704681 - Exchange-correlation energy: -4.1273604044 - Coulomb (electron-electron) energy: 17.5457669967 - Maximum deviation from MO S-orthonormality 0.2665E-14 - Minimum/Maximum MO magnitude 0.8576E+00 0.1575E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00111811 -17.1644751494 -4.83E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016529 -0.0000016529 - Core density on regular grids: 7.9999996925 -0.0000003075 - Total charge density on r-space grids: -0.0000019604 - Total charge density g-space grids: -0.0000019604 - - - Core Hamiltonian energy: 12.8256768774 - Hartree energy: 17.9733004917 - Exchange-correlation energy: -4.1276414391 - Coulomb (electron-electron) energy: 17.5473534002 - Maximum deviation from MO S-orthonormality 0.8882E-15 - Minimum/Maximum MO magnitude 0.8581E+00 0.1575E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00065338 -17.1615545701 2.92E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016528 -0.0000016528 - Core density on regular grids: 7.9999996925 -0.0000003075 - Total charge density on r-space grids: -0.0000019603 - Total charge density g-space grids: -0.0000019603 - - - Core Hamiltonian energy: 12.8226535140 - Hartree energy: 17.9733585952 - Exchange-correlation energy: -4.1276382756 - Coulomb (electron-electron) energy: 17.5473543184 - Maximum deviation from MO S-orthonormality 0.1443E-14 - Minimum/Maximum MO magnitude 0.8578E+00 0.1575E+01 - 5 Pulay/Diag. 0.50E+00 0.5 0.00003859 -17.1645166665 -2.96E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016528 -0.0000016528 - Core density on regular grids: 7.9999996925 -0.0000003075 - Total charge density on r-space grids: -0.0000019603 - Total charge density g-space grids: -0.0000019603 - - - Core Hamiltonian energy: 12.8227316490 - Hartree energy: 17.9733801508 - Exchange-correlation energy: -4.1276388309 - Coulomb (electron-electron) energy: 17.5473739195 - Maximum deviation from MO S-orthonormality 0.1221E-14 - Minimum/Maximum MO magnitude 0.8578E+00 0.1575E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00001113 -17.1644175312 9.91E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016528 -0.0000016528 - Core density on regular grids: 7.9999996925 -0.0000003075 - Total charge density on r-space grids: -0.0000019603 - Total charge density g-space grids: -0.0000019603 - - - Core Hamiltonian energy: 12.8227544118 - Hartree energy: 17.9733876625 - Exchange-correlation energy: -4.1276392903 - Coulomb (electron-electron) energy: 17.5473888617 - Maximum deviation from MO S-orthonormality 0.2220E-14 - Minimum/Maximum MO magnitude 0.8578E+00 0.1575E+01 - 7 Pulay/Diag. 0.50E+00 0.6 0.00000330 -17.1643877160 2.98E-05 - - *** SCF run converged in 7 steps *** - - - Electronic density on regular grids: -8.0000016528 -0.0000016528 - Core density on regular grids: 7.9999996925 -0.0000003075 - Total charge density on r-space grids: -0.0000019603 - Total charge density g-space grids: -0.0000019603 - - Overlap energy of the core charge distribution: 0.00000004581312 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82275441182341 - Hartree energy: 17.97338766253606 - Exchange-correlation energy: -4.12763929025088 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54738886167826 - - Total energy: -17.16438771599313 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_3.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.628218 -0.628218 - 2 H 2 0.685770 0.314230 - 3 H 2 0.686012 0.313988 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.555 -0.555 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.722 0.278 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67722598494530 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476324 -0.476324 - 2 H 2 0.762455 0.237545 - 3 H 2 0.761221 0.238779 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.704004 - 2 H 0.352268 - 3 H 0.351733 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.25350016 Y= 1.92701162 Z= -0.93175878 Total= 2.15541424 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90507709 -0.46996059 -0.32152398 -0.24907918 - Fermi Energy [eV] : -6.777789 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016528 -0.0000016528 - Core density on regular grids: 7.9999996925 -0.0000003075 - Total charge density on r-space grids: -0.0000019602 - Total charge density g-space grids: -0.0000019602 - - - Core Hamiltonian energy: 12.8227602879 - Hartree energy: 17.9733935585 - Exchange-correlation energy: -4.1276391783 - Coulomb (electron-electron) energy: 17.5474072418 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.034484 0.264015 -0.125562 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.088242 0.680819 -0.322011 - 1 1 gth_ppl 0.016969 -0.131796 0.061999 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.016822 0.130795 -0.061459 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.185592 1.411327 -0.671719 - 1 1 rho_elec 0.308314 -2.352061 1.120987 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total 0.000143 0.003099 0.002235 - - 2 2 overlap -0.045556 -0.216149 -0.095132 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.131961 -0.576895 -0.281794 - 2 2 gth_ppl 0.024250 0.109976 0.051277 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.025111 -0.110519 -0.053511 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.018319 -0.074225 -0.037557 - 2 2 rho_elec 0.196170 0.867031 0.417664 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.000527 -0.000780 0.000947 - - 3 2 overlap 0.080040 -0.047866 0.220693 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.220202 -0.103924 0.603806 - 3 2 gth_ppl -0.041219 0.021820 -0.113276 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.041934 -0.020276 0.114971 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.028803 -0.011004 0.077715 - 3 2 rho_elec -0.329583 0.161162 -0.904315 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total 0.000178 -0.000088 -0.000407 - - Sum of total -0.000206 0.002231 0.002775 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164375831954100 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00052709 0.00077972 -0.00094699 - 3 2 H -0.00017778 0.00008755 0.00040673 - SUM OF ATOMIC FORCES 0.00034931 0.00086727 -0.00054026 0.00107984 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016572 -0.0000016572 - Core density on regular grids: 7.9999996800 -0.0000003200 - Total charge density on r-space grids: -0.0000019772 - Total charge density g-space grids: -0.0000019772 - - - Core Hamiltonian energy: 12.8249263762 - Hartree energy: 17.9717396064 - Exchange-correlation energy: -4.1281039719 - Coulomb (electron-electron) energy: 17.5505983939 - Maximum deviation from MO S-orthonormality 0.6661E-15 - Minimum/Maximum MO magnitude 0.8575E+00 0.1587E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.01978728 -17.1643284892 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016544 -0.0000016544 - Core density on regular grids: 7.9999996800 -0.0000003200 - Total charge density on r-space grids: -0.0000019744 - Total charge density g-space grids: -0.0000019744 - - - Core Hamiltonian energy: 12.8189841170 - Hartree energy: 17.9739808920 - Exchange-correlation energy: -4.1276635841 - Coulomb (electron-electron) energy: 17.5478696260 - Maximum deviation from MO S-orthonormality 0.1221E-14 - Minimum/Maximum MO magnitude 0.8574E+00 0.1576E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00160598 -17.1675890749 -3.26E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016525 -0.0000016525 - Core density on regular grids: 7.9999996800 -0.0000003200 - Total charge density on r-space grids: -0.0000019725 - Total charge density g-space grids: -0.0000019725 - - - Core Hamiltonian energy: 12.8243888172 - Hartree energy: 17.9720314983 - Exchange-correlation energy: -4.1279624346 - Coulomb (electron-electron) energy: 17.5493456853 - Maximum deviation from MO S-orthonormality 0.1443E-14 - Minimum/Maximum MO magnitude 0.8579E+00 0.1576E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00080388 -17.1644326190 3.16E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016521 -0.0000016521 - Core density on regular grids: 7.9999996800 -0.0000003200 - Total charge density on r-space grids: -0.0000019721 - Total charge density g-space grids: -0.0000019721 - - - Core Hamiltonian energy: 12.8210239598 - Hartree energy: 17.9731277830 - Exchange-correlation energy: -4.1277538593 - Coulomb (electron-electron) energy: 17.5481684718 - Maximum deviation from MO S-orthonormality 0.1110E-14 - Minimum/Maximum MO magnitude 0.8575E+00 0.1576E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00048815 -17.1664926165 -2.06E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016522 -0.0000016522 - Core density on regular grids: 7.9999996800 -0.0000003200 - Total charge density on r-space grids: -0.0000019722 - Total charge density g-space grids: -0.0000019722 - - - Core Hamiltonian energy: 12.8232818816 - Hartree energy: 17.9730867678 - Exchange-correlation energy: -4.1277555820 - Coulomb (electron-electron) energy: 17.5481684556 - Maximum deviation from MO S-orthonormality 0.1654E-14 - Minimum/Maximum MO magnitude 0.8578E+00 0.1576E+01 - 5 Pulay/Diag. 0.50E+00 0.6 0.00002913 -17.1642774325 2.22E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016522 -0.0000016522 - Core density on regular grids: 7.9999996800 -0.0000003200 - Total charge density on r-space grids: -0.0000019722 - Total charge density g-space grids: -0.0000019722 - - - Core Hamiltonian energy: 12.8232243062 - Hartree energy: 17.9730717297 - Exchange-correlation energy: -4.1277544413 - Coulomb (electron-electron) energy: 17.5481536948 - Maximum deviation from MO S-orthonormality 0.1110E-14 - Minimum/Maximum MO magnitude 0.8577E+00 0.1576E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00000752 -17.1643489054 -7.15E-05 - - *** SCF run converged in 6 steps *** - - - Electronic density on regular grids: -8.0000016522 -0.0000016522 - Core density on regular grids: 7.9999996800 -0.0000003200 - Total charge density on r-space grids: -0.0000019722 - Total charge density g-space grids: -0.0000019722 - - Overlap energy of the core charge distribution: 0.00000004599331 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82322430615831 - Hartree energy: 17.97307172966866 - Exchange-correlation energy: -4.12775444129876 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54815369483275 - - Total energy: -17.16434890539333 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_3.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.628467 -0.628467 - 2 H 2 0.685664 0.314336 - 3 H 2 0.685869 0.314131 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.555 -0.555 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.722 0.278 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67793805214825 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476209 -0.476209 - 2 H 2 0.762373 0.237627 - 3 H 2 0.761418 0.238582 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.704521 - 2 H 0.352474 - 3 H 0.352045 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.25431619 Y= 1.92432927 Z= -0.93236594 Total= 2.15337551 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90501906 -0.47019832 -0.32129180 -0.24905186 - Fermi Energy [eV] : -6.777046 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016522 -0.0000016522 - Core density on regular grids: 7.9999996800 -0.0000003200 - Total charge density on r-space grids: -0.0000019722 - Total charge density g-space grids: -0.0000019722 - - - Core Hamiltonian energy: 12.8232083430 - Hartree energy: 17.9730589312 - Exchange-correlation energy: -4.1277534561 - Coulomb (electron-electron) energy: 17.5481326699 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.034653 0.263437 -0.125778 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.088779 0.678991 -0.322807 - 1 1 gth_ppl 0.017104 -0.131477 0.062241 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.016979 0.130627 -0.061780 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.186574 1.409761 -0.673281 - 1 1 rho_elec 0.309823 -2.348168 1.123092 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total -0.000058 0.003172 0.001686 - - 2 2 overlap -0.045739 -0.216100 -0.095085 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.132456 -0.576554 -0.281619 - 2 2 gth_ppl 0.024336 0.109910 0.051230 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.025211 -0.110562 -0.053477 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.018337 -0.073999 -0.037247 - 2 2 rho_elec 0.196922 0.866700 0.417413 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.000485 -0.000605 0.001215 - - 3 2 overlap 0.080392 -0.047338 0.220863 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.221235 -0.102437 0.604426 - 3 2 gth_ppl -0.041439 0.021566 -0.113471 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.042189 -0.020065 0.115257 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.028975 -0.011241 0.078147 - 3 2 rho_elec -0.331151 0.159024 -0.905319 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total 0.000201 -0.000491 -0.000097 - - Sum of total -0.000343 0.002076 0.002804 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164376681917435 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00048534 0.00060470 -0.00121523 - 3 2 H -0.00020094 0.00049104 0.00009684 - SUM OF ATOMIC FORCES 0.00028440 0.00109574 -0.00111839 0.00159133 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016509 -0.0000016509 - Core density on regular grids: 7.9999996804 -0.0000003196 - Total charge density on r-space grids: -0.0000019705 - Total charge density g-space grids: -0.0000019705 - - - Core Hamiltonian energy: 12.8227684823 - Hartree energy: 17.9734054295 - Exchange-correlation energy: -4.1276569337 - Coulomb (electron-electron) energy: 17.5474495157 - Maximum deviation from MO S-orthonormality 0.2220E-15 - Minimum/Maximum MO magnitude 0.8578E+00 0.1573E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00504734 -17.1643735218 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016516 -0.0000016516 - Core density on regular grids: 7.9999996804 -0.0000003196 - Total charge density on r-space grids: -0.0000019712 - Total charge density g-space grids: -0.0000019712 - - - Core Hamiltonian energy: 12.8242990863 - Hartree energy: 17.9728232994 - Exchange-correlation energy: -4.1277725389 - Coulomb (electron-electron) energy: 17.5481695834 - Maximum deviation from MO S-orthonormality 0.1887E-14 - Minimum/Maximum MO magnitude 0.8578E+00 0.1576E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00041563 -17.1635406532 8.33E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016521 -0.0000016521 - Core density on regular grids: 7.9999996804 -0.0000003196 - Total charge density on r-space grids: -0.0000019717 - Total charge density g-space grids: -0.0000019717 - - - Core Hamiltonian energy: 12.8228670386 - Hartree energy: 17.9733405557 - Exchange-correlation energy: -4.1276945762 - Coulomb (electron-electron) energy: 17.5477871909 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8577E+00 0.1576E+01 - 3 Pulay/Diag. 0.50E+00 0.6 0.00020829 -17.1643774819 -8.37E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016522 -0.0000016522 - Core density on regular grids: 7.9999996804 -0.0000003196 - Total charge density on r-space grids: -0.0000019718 - Total charge density g-space grids: -0.0000019718 - - - Core Hamiltonian energy: 12.8237363979 - Hartree energy: 17.9730610949 - Exchange-correlation energy: -4.1277479266 - Coulomb (electron-electron) energy: 17.5480878619 - Maximum deviation from MO S-orthonormality 0.6661E-15 - Minimum/Maximum MO magnitude 0.8578E+00 0.1576E+01 - 4 Pulay/Diag. 0.50E+00 0.6 0.00012226 -17.1638409337 5.37E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016522 -0.0000016522 - Core density on regular grids: 7.9999996804 -0.0000003196 - Total charge density on r-space grids: -0.0000019718 - Total charge density g-space grids: -0.0000019718 - - - Core Hamiltonian energy: 12.8231624430 - Hartree energy: 17.9730721750 - Exchange-correlation energy: -4.1277473658 - Coulomb (electron-electron) energy: 17.5480879745 - Maximum deviation from MO S-orthonormality 0.3775E-14 - Minimum/Maximum MO magnitude 0.8577E+00 0.1576E+01 - 5 Pulay/Diag. 0.50E+00 0.5 0.00000678 -17.1644032478 -5.62E-04 - - *** SCF run converged in 5 steps *** - - - Electronic density on regular grids: -8.0000016522 -0.0000016522 - Core density on regular grids: 7.9999996804 -0.0000003196 - Total charge density on r-space grids: -0.0000019718 - Total charge density g-space grids: -0.0000019718 - - Overlap energy of the core charge distribution: 0.00000004598490 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82316244295631 - Hartree energy: 17.97307217501267 - Exchange-correlation energy: -4.12774736584279 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54808797448666 - - Total energy: -17.16440324780374 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_3.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.628457 -0.628457 - 2 H 2 0.685669 0.314331 - 3 H 2 0.685874 0.314126 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.555 -0.555 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.722 0.278 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67789400118304 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476216 -0.476216 - 2 H 2 0.762377 0.237623 - 3 H 2 0.761407 0.238593 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.704509 - 2 H 0.352467 - 3 H 0.352040 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.25429235 Y= 1.92447352 Z= -0.93237747 Total= 2.15350660 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90502501 -0.47019062 -0.32130725 -0.24905704 - Fermi Energy [eV] : -6.777187 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016522 -0.0000016522 - Core density on regular grids: 7.9999996804 -0.0000003196 - Total charge density on r-space grids: -0.0000019718 - Total charge density g-space grids: -0.0000019718 - - - Core Hamiltonian energy: 12.8231773704 - Hartree energy: 17.9730832252 - Exchange-correlation energy: -4.1277467790 - Coulomb (electron-electron) energy: 17.5480932161 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.034645 0.263465 -0.125767 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.088753 0.679075 -0.322768 - 1 1 gth_ppl 0.017097 -0.131491 0.062229 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.016972 0.130635 -0.061765 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.186530 1.409834 -0.673215 - 1 1 rho_elec 0.309754 -2.348349 1.122999 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total -0.000048 0.003169 0.001713 - - 2 2 overlap -0.045731 -0.216103 -0.095088 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.132433 -0.576570 -0.281629 - 2 2 gth_ppl 0.024332 0.109913 0.051232 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.025206 -0.110560 -0.053479 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.018336 -0.074008 -0.037263 - 2 2 rho_elec 0.196887 0.866714 0.417429 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.000488 -0.000614 0.001202 - - 3 2 overlap 0.080375 -0.047362 0.220855 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.221186 -0.102506 0.604396 - 3 2 gth_ppl -0.041429 0.021578 -0.113462 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.042178 -0.020075 0.115244 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.028966 -0.011229 0.078126 - 3 2 rho_elec -0.331077 0.159122 -0.905272 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total 0.000200 -0.000472 -0.000112 - - Sum of total -0.000336 0.002084 0.002803 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164376683335348 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00048762 0.00061372 -0.00120224 - 3 2 H -0.00019977 0.00047172 0.00011177 - SUM OF ATOMIC FORCES 0.00028785 0.00108545 -0.00109047 0.00156530 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016520 -0.0000016520 - Core density on regular grids: 7.9999996808 -0.0000003192 - Total charge density on r-space grids: -0.0000019712 - Total charge density g-space grids: -0.0000019712 - - - Core Hamiltonian energy: 12.8230449719 - Hartree energy: 17.9731900650 - Exchange-correlation energy: -4.1277210957 - Coulomb (electron-electron) energy: 17.5479275258 - Maximum deviation from MO S-orthonormality 0.2225E-15 - Minimum/Maximum MO magnitude 0.8578E+00 0.1575E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00100721 -17.1643765587 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016521 -0.0000016521 - Core density on regular grids: 7.9999996808 -0.0000003192 - Total charge density on r-space grids: -0.0000019713 - Total charge density g-space grids: -0.0000019713 - - - Core Hamiltonian energy: 12.8233901968 - Hartree energy: 17.9730577053 - Exchange-correlation energy: -4.1277460043 - Coulomb (electron-electron) energy: 17.5480755593 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8578E+00 0.1576E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00008840 -17.1641886021 1.88E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016522 -0.0000016522 - Core density on regular grids: 7.9999996808 -0.0000003192 - Total charge density on r-space grids: -0.0000019714 - Total charge density g-space grids: -0.0000019714 - - - Core Hamiltonian energy: 12.8231034743 - Hartree energy: 17.9731410313 - Exchange-correlation energy: -4.1277328345 - Coulomb (electron-electron) energy: 17.5480076111 - Maximum deviation from MO S-orthonormality 0.8509E-15 - Minimum/Maximum MO magnitude 0.8577E+00 0.1576E+01 - 3 Pulay/Diag. 0.50E+00 0.6 0.00005032 -17.1643788289 -1.90E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016522 -0.0000016522 - Core density on regular grids: 7.9999996808 -0.0000003192 - Total charge density on r-space grids: -0.0000019714 - Total charge density g-space grids: -0.0000019714 - - - Core Hamiltonian energy: 12.8232649181 - Hartree energy: 17.9730904494 - Exchange-correlation energy: -4.1277424567 - Coulomb (electron-electron) energy: 17.5480624950 - Maximum deviation from MO S-orthonormality 0.9992E-15 - Minimum/Maximum MO magnitude 0.8578E+00 0.1576E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00002576 -17.1642775891 1.01E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016522 -0.0000016522 - Core density on regular grids: 7.9999996808 -0.0000003192 - Total charge density on r-space grids: -0.0000019714 - Total charge density g-space grids: -0.0000019714 - - - Core Hamiltonian energy: 12.8231586921 - Hartree energy: 17.9730924537 - Exchange-correlation energy: -4.1277423326 - Coulomb (electron-electron) energy: 17.5480622723 - Maximum deviation from MO S-orthonormality 0.3331E-14 - Minimum/Maximum MO magnitude 0.8577E+00 0.1576E+01 - 5 Pulay/Diag. 0.50E+00 0.6 0.00000235 -17.1643816868 -1.04E-04 - - *** SCF run converged in 5 steps *** - - - Electronic density on regular grids: -8.0000016522 -0.0000016522 - Core density on regular grids: 7.9999996808 -0.0000003192 - Total charge density on r-space grids: -0.0000019714 - Total charge density g-space grids: -0.0000019714 - - Overlap energy of the core charge distribution: 0.00000004597658 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82315869207688 - Hartree energy: 17.97309245368854 - Exchange-correlation energy: -4.12774233258421 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54806227227495 - - Total energy: -17.16438168675704 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_3.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.628446 -0.628446 - 2 H 2 0.685673 0.314327 - 3 H 2 0.685881 0.314119 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.555 -0.555 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.722 0.278 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67786708445961 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476221 -0.476221 - 2 H 2 0.762380 0.237620 - 3 H 2 0.761399 0.238601 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.704481 - 2 H 0.352457 - 3 H 0.352022 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.25424865 Y= 1.92459265 Z= -0.93233235 Total= 2.15358836 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90502676 -0.47017872 -0.32131650 -0.24905713 - Fermi Energy [eV] : -6.777189 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016522 -0.0000016522 - Core density on regular grids: 7.9999996808 -0.0000003192 - Total charge density on r-space grids: -0.0000019714 - Total charge density g-space grids: -0.0000019714 - - - Core Hamiltonian energy: 12.8231619893 - Hartree energy: 17.9730941583 - Exchange-correlation energy: -4.1277423285 - Coulomb (electron-electron) energy: 17.5480637203 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.034637 0.263492 -0.125758 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.088729 0.679160 -0.322733 - 1 1 gth_ppl 0.017091 -0.131506 0.062218 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.016964 0.130643 -0.061750 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.186483 1.409908 -0.673137 - 1 1 rho_elec 0.309683 -2.348531 1.122897 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total -0.000039 0.003165 0.001737 - - 2 2 overlap -0.045722 -0.216105 -0.095090 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.132410 -0.576585 -0.281636 - 2 2 gth_ppl 0.024328 0.109916 0.051234 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.025201 -0.110558 -0.053480 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.018335 -0.074019 -0.037277 - 2 2 rho_elec 0.196852 0.866730 0.417439 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.000489 -0.000621 0.001190 - - 3 2 overlap 0.080359 -0.047387 0.220848 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.221139 -0.102574 0.604369 - 3 2 gth_ppl -0.041419 0.021590 -0.113453 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.042166 -0.020085 0.115231 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.028959 -0.011218 0.078106 - 3 2 rho_elec -0.331005 0.159221 -0.905227 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total 0.000199 -0.000453 -0.000126 - - Sum of total -0.000330 0.002091 0.002802 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164376680781903 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00048945 0.00062133 -0.00119010 - 3 2 H -0.00019891 0.00045315 0.00012553 - SUM OF ATOMIC FORCES 0.00029054 0.00107447 -0.00106457 0.00154020 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - ******************************************************************************* - *** BRENT - NUMBER OF ENERGY EVALUATIONS : 5 *** - ******************************************************************************* - - -------- Informations at step = 3 ------------ - Optimization Method = CG - Total Energy = -17.1643766833 - Real energy change = -0.0000188600 - Decrease in energy = YES - Used time = 45.733 - - Convergence check : - Max. step size = 0.0190351391 - Conv. limit for step size = 0.0010000000 - Convergence in step size = NO - RMS step size = 0.0074837796 - Conv. limit for RMS step = 0.0010000000 - Convergence in RMS step = NO - Max. gradient = 0.0033936444 - Conv. limit for gradients = 0.0010000000 - Conv. for gradients = NO - RMS gradient = 0.0013342318 - Conv. limit for RMS grad. = 0.0010000000 - Conv. for gradients = NO - --------------------------------------------------- - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016524 -0.0000016524 - Core density on regular grids: 7.9999996804 -0.0000003196 - Total charge density on r-space grids: -0.0000019720 - Total charge density g-space grids: -0.0000019720 - - - Core Hamiltonian energy: 12.8232715754 - Hartree energy: 17.9730064433 - Exchange-correlation energy: -4.1277641365 - Coulomb (electron-electron) energy: 17.5482035443 - Maximum deviation from MO S-orthonormality 0.4441E-15 - Minimum/Maximum MO magnitude 0.8577E+00 0.1576E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00073233 -17.1643766177 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016523 -0.0000016523 - Core density on regular grids: 7.9999996804 -0.0000003196 - Total charge density on r-space grids: -0.0000019719 - Total charge density g-space grids: -0.0000019719 - - - Core Hamiltonian energy: 12.8230075695 - Hartree energy: 17.9731073661 - Exchange-correlation energy: -4.1277449229 - Coulomb (electron-electron) energy: 17.5480890823 - Maximum deviation from MO S-orthonormality 0.3775E-14 - Minimum/Maximum MO magnitude 0.8577E+00 0.1576E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00006716 -17.1645204872 -1.44E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016522 -0.0000016522 - Core density on regular grids: 7.9999996804 -0.0000003196 - Total charge density on r-space grids: -0.0000019718 - Total charge density g-space grids: -0.0000019718 - - - Core Hamiltonian energy: 12.8232289860 - Hartree energy: 17.9730439807 - Exchange-correlation energy: -4.1277547074 - Coulomb (electron-electron) energy: 17.5481391527 - Maximum deviation from MO S-orthonormality 0.1221E-14 - Minimum/Maximum MO magnitude 0.8578E+00 0.1576E+01 - 3 Pulay/Diag. 0.50E+00 0.6 0.00003656 -17.1643722406 1.48E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016522 -0.0000016522 - Core density on regular grids: 7.9999996804 -0.0000003196 - Total charge density on r-space grids: -0.0000019718 - Total charge density g-space grids: -0.0000019718 - - - Core Hamiltonian energy: 12.8231088266 - Hartree energy: 17.9730808451 - Exchange-correlation energy: -4.1277476500 - Coulomb (electron-electron) energy: 17.5480989366 - Maximum deviation from MO S-orthonormality 0.1110E-14 - Minimum/Maximum MO magnitude 0.8577E+00 0.1576E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00001889 -17.1644484783 -7.62E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016522 -0.0000016522 - Core density on regular grids: 7.9999996804 -0.0000003196 - Total charge density on r-space grids: -0.0000019718 - Total charge density g-space grids: -0.0000019718 - - - Core Hamiltonian energy: 12.8231861834 - Hartree energy: 17.9730793019 - Exchange-correlation energy: -4.1277477382 - Coulomb (electron-electron) energy: 17.5480990695 - Maximum deviation from MO S-orthonormality 0.1998E-14 - Minimum/Maximum MO magnitude 0.8577E+00 0.1576E+01 - 5 Pulay/Diag. 0.50E+00 0.5 0.00000172 -17.1643727528 7.57E-05 - - *** SCF run converged in 5 steps *** - - - Electronic density on regular grids: -8.0000016522 -0.0000016522 - Core density on regular grids: 7.9999996804 -0.0000003196 - Total charge density on r-space grids: -0.0000019718 - Total charge density g-space grids: -0.0000019718 - - Overlap energy of the core charge distribution: 0.00000004598490 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82318618339515 - Hartree energy: 17.97307930185151 - Exchange-correlation energy: -4.12774773815795 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54809906953182 - - Total energy: -17.16437275284122 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_3.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.628458 -0.628458 - 2 H 2 0.685668 0.314332 - 3 H 2 0.685874 0.314126 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.555 -0.555 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.722 0.278 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67790114791755 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476216 -0.476216 - 2 H 2 0.762376 0.237624 - 3 H 2 0.761408 0.238592 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.704505 - 2 H 0.352467 - 3 H 0.352036 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.25428611 Y= 1.92447012 Z= -0.93236001 Total= 2.15349526 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90502383 -0.47018941 -0.32130556 -0.24905564 - Fermi Energy [eV] : -6.777149 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016522 -0.0000016522 - Core density on regular grids: 7.9999996804 -0.0000003196 - Total charge density on r-space grids: -0.0000019718 - Total charge density g-space grids: -0.0000019718 - - - Core Hamiltonian energy: 12.8231836823 - Hartree energy: 17.9730778786 - Exchange-correlation energy: -4.1277477444 - Coulomb (electron-electron) energy: 17.5480979949 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.034645 0.263465 -0.125768 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.088753 0.679075 -0.322769 - 1 1 gth_ppl 0.017097 -0.131492 0.062229 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.016972 0.130635 -0.061765 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.186528 1.409837 -0.673208 - 1 1 rho_elec 0.309753 -2.348352 1.122993 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total -0.000049 0.003169 0.001712 - - 2 2 overlap -0.045731 -0.216103 -0.095087 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.132433 -0.576570 -0.281628 - 2 2 gth_ppl 0.024332 0.109913 0.051232 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.025206 -0.110560 -0.053479 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.018336 -0.074009 -0.037263 - 2 2 rho_elec 0.196887 0.866715 0.417427 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.000487 -0.000613 0.001202 - - 3 2 overlap 0.080376 -0.047362 0.220855 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.221187 -0.102506 0.604397 - 3 2 gth_ppl -0.041429 0.021578 -0.113462 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.042178 -0.020075 0.115244 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.028966 -0.011229 0.078126 - 3 2 rho_elec -0.331078 0.159122 -0.905272 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total 0.000200 -0.000472 -0.000111 - - Sum of total -0.000336 0.002084 0.002803 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164376683342120 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00048746 0.00061315 -0.00120248 - 3 2 H -0.00019989 0.00047191 0.00011138 - SUM OF ATOMIC FORCES 0.00028757 0.00108506 -0.00109110 0.00156543 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - -------------------------- - OPTIMIZATION STEP: 4 - -------------------------- - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016522 -0.0000016522 - Core density on regular grids: 7.9999996804 -0.0000003196 - Total charge density on r-space grids: -0.0000019718 - Total charge density g-space grids: -0.0000019718 - - - Core Hamiltonian energy: 12.8231864155 - Hartree energy: 17.9730763771 - Exchange-correlation energy: -4.1277489732 - Coulomb (electron-electron) energy: 17.5481105684 - Maximum deviation from MO S-orthonormality 0.2220E-15 - Minimum/Maximum MO magnitude 0.8577E+00 0.1576E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00015035 -17.1643766806 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016522 -0.0000016522 - Core density on regular grids: 7.9999996804 -0.0000003196 - Total charge density on r-space grids: -0.0000019718 - Total charge density g-space grids: -0.0000019718 - - - Core Hamiltonian energy: 12.8231571133 - Hartree energy: 17.9730873888 - Exchange-correlation energy: -4.1277466455 - Coulomb (electron-electron) energy: 17.5480944916 - Maximum deviation from MO S-orthonormality 0.7772E-15 - Minimum/Maximum MO magnitude 0.8577E+00 0.1576E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00000948 -17.1643926433 -1.60E-05 - - *** SCF run converged in 2 steps *** - - - Electronic density on regular grids: -8.0000016522 -0.0000016522 - Core density on regular grids: 7.9999996804 -0.0000003196 - Total charge density on r-space grids: -0.0000019718 - Total charge density g-space grids: -0.0000019718 - - Overlap energy of the core charge distribution: 0.00000004598490 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82315711332945 - Hartree energy: 17.97308738875926 - Exchange-correlation energy: -4.12774664546193 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54809449161336 - - Total energy: -17.16439264330315 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_4.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.628458 -0.628458 - 2 H 2 0.685668 0.314332 - 3 H 2 0.685874 0.314126 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.555 -0.555 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.722 0.278 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67791014116608 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476216 -0.476216 - 2 H 2 0.762376 0.237624 - 3 H 2 0.761408 0.238592 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.704503 - 2 H 0.352467 - 3 H 0.352035 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.25428371 Y= 1.92446736 Z= -0.93235324 Total= 2.15348958 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90502453 -0.47019002 -0.32130569 -0.24905630 - Fermi Energy [eV] : -6.777167 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164392643303152 - - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016529 -0.0000016529 - Core density on regular grids: 7.9999996667 -0.0000003333 - Total charge density on r-space grids: -0.0000019862 - Total charge density g-space grids: -0.0000019862 - - - Core Hamiltonian energy: 12.8226535963 - Hartree energy: 17.9734079577 - Exchange-correlation energy: -4.1275621685 - Coulomb (electron-electron) energy: 17.5469446813 - Maximum deviation from MO S-orthonormality 0.4441E-15 - Minimum/Maximum MO magnitude 0.8578E+00 0.1577E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00979991 -17.1643911150 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016538 -0.0000016538 - Core density on regular grids: 7.9999996667 -0.0000003333 - Total charge density on r-space grids: -0.0000019871 - Total charge density g-space grids: -0.0000019871 - - - Core Hamiltonian energy: 12.8206506512 - Hartree energy: 17.9741682741 - Exchange-correlation energy: -4.1274150557 - Coulomb (electron-electron) energy: 17.5460648647 - Maximum deviation from MO S-orthonormality 0.8882E-15 - Minimum/Maximum MO magnitude 0.8577E+00 0.1575E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00049919 -17.1654866309 -1.10E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016552 -0.0000016552 - Core density on regular grids: 7.9999996667 -0.0000003333 - Total charge density on r-space grids: -0.0000019885 - Total charge density g-space grids: -0.0000019885 - - - Core Hamiltonian energy: 12.8223726094 - Hartree energy: 17.9733859331 - Exchange-correlation energy: -4.1275404497 - Coulomb (electron-electron) energy: 17.5467328451 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8579E+00 0.1574E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00034571 -17.1646724077 8.14E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016550 -0.0000016550 - Core density on regular grids: 7.9999996667 -0.0000003333 - Total charge density on r-space grids: -0.0000019883 - Total charge density g-space grids: -0.0000019883 - - - Core Hamiltonian energy: 12.8208765988 - Hartree energy: 17.9739396012 - Exchange-correlation energy: -4.1274384407 - Coulomb (electron-electron) energy: 17.5461539502 - Maximum deviation from MO S-orthonormality 0.6661E-15 - Minimum/Maximum MO magnitude 0.8577E+00 0.1574E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00024874 -17.1655127411 -8.40E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016550 -0.0000016550 - Core density on regular grids: 7.9999996667 -0.0000003333 - Total charge density on r-space grids: -0.0000019883 - Total charge density g-space grids: -0.0000019883 - - - Core Hamiltonian energy: 12.8220297671 - Hartree energy: 17.9739270321 - Exchange-correlation energy: -4.1274391139 - Coulomb (electron-electron) energy: 17.5461547753 - Maximum deviation from MO S-orthonormality 0.2442E-14 - Minimum/Maximum MO magnitude 0.8578E+00 0.1574E+01 - 5 Pulay/Diag. 0.50E+00 0.6 0.00001016 -17.1643728152 1.14E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016550 -0.0000016550 - Core density on regular grids: 7.9999996667 -0.0000003333 - Total charge density on r-space grids: -0.0000019883 - Total charge density g-space grids: -0.0000019883 - - - Core Hamiltonian energy: 12.8220107996 - Hartree energy: 17.9739235841 - Exchange-correlation energy: -4.1274387869 - Coulomb (electron-electron) energy: 17.5461506310 - Maximum deviation from MO S-orthonormality 0.8882E-15 - Minimum/Maximum MO magnitude 0.8578E+00 0.1574E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00000259 -17.1643949037 -2.21E-05 - - *** SCF run converged in 6 steps *** - - - Electronic density on regular grids: -8.0000016550 -0.0000016550 - Core density on regular grids: 7.9999996667 -0.0000003333 - Total charge density on r-space grids: -0.0000019883 - Total charge density g-space grids: -0.0000019883 - - Overlap energy of the core charge distribution: 0.00000004539466 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82201079961866 - Hartree energy: 17.97392358413815 - Exchange-correlation energy: -4.12743878691971 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54615063098563 - - Total energy: -17.16439490368307 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_4.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.627951 -0.627951 - 2 H 2 0.685976 0.314024 - 3 H 2 0.686073 0.313927 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.555 -0.555 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.722 0.278 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67612694747589 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476494 -0.476494 - 2 H 2 0.761835 0.238165 - 3 H 2 0.761671 0.238329 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.703386 - 2 H 0.351744 - 3 H 0.351640 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.25270094 Y= 1.92467631 Z= -0.94203868 Total= 2.15770099 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90509163 -0.46967368 -0.32175174 -0.24909268 - Fermi Energy [eV] : -6.778156 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164394903683075 - - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016604 -0.0000016604 - Core density on regular grids: 7.9999996190 -0.0000003810 - Total charge density on r-space grids: -0.0000020414 - Total charge density g-space grids: -0.0000020414 - - - Core Hamiltonian energy: 12.8196021985 - Hartree energy: 17.9756729302 - Exchange-correlation energy: -4.1268173177 - Coulomb (electron-electron) energy: 17.5421924508 - Maximum deviation from MO S-orthonormality 0.4441E-15 - Minimum/Maximum MO magnitude 0.8579E+00 0.1571E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00371027 -17.1644326905 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016602 -0.0000016602 - Core density on regular grids: 7.9999996190 -0.0000003810 - Total charge density on r-space grids: -0.0000020412 - Total charge density g-space grids: -0.0000020412 - - - Core Hamiltonian energy: 12.8204482408 - Hartree energy: 17.9753432534 - Exchange-correlation energy: -4.1268768810 - Coulomb (electron-electron) energy: 17.5425637739 - Maximum deviation from MO S-orthonormality 0.2887E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1572E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00020933 -17.1639758883 4.57E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016598 -0.0000016598 - Core density on regular grids: 7.9999996190 -0.0000003810 - Total charge density on r-space grids: -0.0000020409 - Total charge density g-space grids: -0.0000020409 - - - Core Hamiltonian energy: 12.8196292960 - Hartree energy: 17.9756668710 - Exchange-correlation energy: -4.1268204584 - Coulomb (electron-electron) energy: 17.5422745227 - Maximum deviation from MO S-orthonormality 0.5551E-15 - Minimum/Maximum MO magnitude 0.8579E+00 0.1572E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00011941 -17.1644147929 -4.39E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016599 -0.0000016599 - Core density on regular grids: 7.9999996190 -0.0000003810 - Total charge density on r-space grids: -0.0000020409 - Total charge density g-space grids: -0.0000020409 - - - Core Hamiltonian energy: 12.8201895172 - Hartree energy: 17.9754814892 - Exchange-correlation energy: -4.1268544420 - Coulomb (electron-electron) energy: 17.5424658044 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1572E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00007827 -17.1640739371 3.41E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016599 -0.0000016599 - Core density on regular grids: 7.9999996190 -0.0000003810 - Total charge density on r-space grids: -0.0000020409 - Total charge density g-space grids: -0.0000020409 - - - Core Hamiltonian energy: 12.8198144735 - Hartree energy: 17.9754863337 - Exchange-correlation energy: -4.1268539363 - Coulomb (electron-electron) energy: 17.5424639183 - Maximum deviation from MO S-orthonormality 0.2665E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1572E+01 - 5 Pulay/Diag. 0.50E+00 0.5 0.00000191 -17.1644436306 -3.70E-04 - - *** SCF run converged in 5 steps *** - - - Electronic density on regular grids: -8.0000016599 -0.0000016599 - Core density on regular grids: 7.9999996190 -0.0000003810 - Total charge density on r-space grids: -0.0000020409 - Total charge density g-space grids: -0.0000020409 - - Overlap energy of the core charge distribution: 0.00000004440458 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.81981447354344 - Hartree energy: 17.97548633372390 - Exchange-correlation energy: -4.12685393631833 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54246391831258 - - Total energy: -17.16444363056124 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_4.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.627155 -0.627155 - 2 H 2 0.686469 0.313531 - 3 H 2 0.686376 0.313624 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.555 -0.555 - 2 H 2 1.000 0.722 0.278 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67291524190153 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476994 -0.476994 - 2 H 2 0.760907 0.239093 - 3 H 2 0.762099 0.237901 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.701578 - 2 H 0.350563 - 3 H 0.351012 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.25019679 Y= 1.92490122 Z= -0.95767118 Total= 2.16448082 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90516389 -0.46881553 -0.32246078 -0.24914590 - Fermi Energy [eV] : -6.779605 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164443630561237 - - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016654 -0.0000016654 - Core density on regular grids: 7.9999995296 -0.0000004704 - Total charge density on r-space grids: -0.0000021358 - Total charge density g-space grids: -0.0000021358 - - - Core Hamiltonian energy: 12.8164634879 - Hartree energy: 17.9778452501 - Exchange-correlation energy: -4.1258663937 - Coulomb (electron-electron) energy: 17.5362183464 - Maximum deviation from MO S-orthonormality 0.7772E-15 - Minimum/Maximum MO magnitude 0.8581E+00 0.1570E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00803057 -17.1644481588 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016662 -0.0000016662 - Core density on regular grids: 7.9999995296 -0.0000004704 - Total charge density on r-space grids: -0.0000021366 - Total charge density g-space grids: -0.0000021366 - - - Core Hamiltonian energy: 12.8139876553 - Hartree energy: 17.9787842377 - Exchange-correlation energy: -4.1256828856 - Coulomb (electron-electron) energy: 17.5351553696 - Maximum deviation from MO S-orthonormality 0.2442E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1568E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00049761 -17.1658014958 -1.35E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016675 -0.0000016675 - Core density on regular grids: 7.9999995296 -0.0000004704 - Total charge density on r-space grids: -0.0000021379 - Total charge density g-space grids: -0.0000021379 - - - Core Hamiltonian energy: 12.8159854375 - Hartree energy: 17.9781568873 - Exchange-correlation energy: -4.1257759159 - Coulomb (electron-electron) energy: 17.5356613406 - Maximum deviation from MO S-orthonormality 0.1998E-14 - Minimum/Maximum MO magnitude 0.8582E+00 0.1568E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00033142 -17.1645240943 1.28E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016674 -0.0000016674 - Core density on regular grids: 7.9999995296 -0.0000004704 - Total charge density on r-space grids: -0.0000021377 - Total charge density g-space grids: -0.0000021377 - - - Core Hamiltonian energy: 12.8147258388 - Hartree energy: 17.9785707783 - Exchange-correlation energy: -4.1256977594 - Coulomb (electron-electron) energy: 17.5352158782 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8581E+00 0.1568E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00019375 -17.1652916455 -7.68E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016674 -0.0000016674 - Core density on regular grids: 7.9999995296 -0.0000004704 - Total charge density on r-space grids: -0.0000021377 - Total charge density g-space grids: -0.0000021377 - - - Core Hamiltonian energy: 12.8156045188 - Hartree energy: 17.9785595149 - Exchange-correlation energy: -4.1256979826 - Coulomb (electron-electron) energy: 17.5352137787 - Maximum deviation from MO S-orthonormality 0.7772E-15 - Minimum/Maximum MO magnitude 0.8582E+00 0.1568E+01 - 5 Pulay/Diag. 0.50E+00 0.5 0.00001080 -17.1644244520 8.67E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016674 -0.0000016674 - Core density on regular grids: 7.9999995296 -0.0000004704 - Total charge density on r-space grids: -0.0000021377 - Total charge density g-space grids: -0.0000021377 - - - Core Hamiltonian energy: 12.8155864579 - Hartree energy: 17.9785548791 - Exchange-correlation energy: -4.1256975685 - Coulomb (electron-electron) energy: 17.5352083495 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8582E+00 0.1568E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00000248 -17.1644467347 -2.23E-05 - - *** SCF run converged in 6 steps *** - - - Electronic density on regular grids: -8.0000016674 -0.0000016674 - Core density on regular grids: 7.9999995296 -0.0000004704 - Total charge density on r-space grids: -0.0000021377 - Total charge density g-space grids: -0.0000021377 - - Overlap energy of the core charge distribution: 0.00000004276685 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.81558645785388 - Hartree energy: 17.97855487905793 - Exchange-correlation energy: -4.12569756846286 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.53520834948520 - - Total energy: -17.16444673469903 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_4.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.625902 -0.625902 - 2 H 2 0.687277 0.312723 - 3 H 2 0.686821 0.313179 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.722 0.278 - 3 H 2 1.000 0.724 0.276 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.66687271075168 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.477914 -0.477914 - 2 H 2 0.759288 0.240712 - 3 H 2 0.762798 0.237202 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.698625 - 2 H 0.348596 - 3 H 0.350026 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.24632863 Y= 1.92484249 Z= -0.98290840 Total= 2.17527132 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90517263 -0.46736264 -0.32356458 -0.24920384 - Fermi Energy [eV] : -6.781181 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164446734699034 - - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016747 -0.0000016747 - Core density on regular grids: 7.9999995670 -0.0000004330 - Total charge density on r-space grids: -0.0000021077 - Total charge density g-space grids: -0.0000021077 - - - Core Hamiltonian energy: 12.8133798215 - Hartree energy: 17.9806639056 - Exchange-correlation energy: -4.1253824617 - Coulomb (electron-electron) energy: 17.5333264453 - Maximum deviation from MO S-orthonormality 0.4441E-15 - Minimum/Maximum MO magnitude 0.8582E+00 0.1559E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.04610639 -17.1642292369 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016703 -0.0000016703 - Core density on regular grids: 7.9999995670 -0.0000004330 - Total charge density on r-space grids: -0.0000021034 - Total charge density g-space grids: -0.0000021034 - - - Core Hamiltonian energy: 12.8264132381 - Hartree energy: 17.9756241603 - Exchange-correlation energy: -4.1263705953 - Coulomb (electron-electron) energy: 17.5391107699 - Maximum deviation from MO S-orthonormality 0.1665E-14 - Minimum/Maximum MO magnitude 0.8588E+00 0.1570E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00278904 -17.1572236993 7.01E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016633 -0.0000016633 - Core density on regular grids: 7.9999995670 -0.0000004330 - Total charge density on r-space grids: -0.0000020963 - Total charge density g-space grids: -0.0000020963 - - - Core Hamiltonian energy: 12.8154129889 - Hartree energy: 17.9792731172 - Exchange-correlation energy: -4.1258291414 - Coulomb (electron-electron) energy: 17.5362034491 - Maximum deviation from MO S-orthonormality 0.9615E-15 - Minimum/Maximum MO magnitude 0.8578E+00 0.1570E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00177151 -17.1640335377 -6.81E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016640 -0.0000016640 - Core density on regular grids: 7.9999995670 -0.0000004330 - Total charge density on r-space grids: -0.0000020970 - Total charge density g-space grids: -0.0000020970 - - - Core Hamiltonian energy: 12.8224753456 - Hartree energy: 17.9769348021 - Exchange-correlation energy: -4.1262697360 - Coulomb (electron-electron) energy: 17.5387115623 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8585E+00 0.1570E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00108280 -17.1597500906 4.28E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016641 -0.0000016641 - Core density on regular grids: 7.9999995670 -0.0000004330 - Total charge density on r-space grids: -0.0000020971 - Total charge density g-space grids: -0.0000020971 - - - Core Hamiltonian energy: 12.8175386483 - Hartree energy: 17.9769983181 - Exchange-correlation energy: -4.1262674997 - Coulomb (electron-electron) energy: 17.5387219660 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8581E+00 0.1570E+01 - 5 Pulay/Diag. 0.50E+00 0.6 0.00005700 -17.1646210357 -4.87E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016641 -0.0000016641 - Core density on regular grids: 7.9999995670 -0.0000004330 - Total charge density on r-space grids: -0.0000020971 - Total charge density g-space grids: -0.0000020971 - - - Core Hamiltonian energy: 12.8176350940 - Hartree energy: 17.9770234889 - Exchange-correlation energy: -4.1262686747 - Coulomb (electron-electron) energy: 17.5387492988 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8581E+00 0.1570E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00001423 -17.1645005942 1.20E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016641 -0.0000016641 - Core density on regular grids: 7.9999995670 -0.0000004330 - Total charge density on r-space grids: -0.0000020971 - Total charge density g-space grids: -0.0000020971 - - - Core Hamiltonian energy: 12.8176605374 - Hartree energy: 17.9770323612 - Exchange-correlation energy: -4.1262693499 - Coulomb (electron-electron) energy: 17.5387686056 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8581E+00 0.1570E+01 - 7 Pulay/Diag. 0.50E+00 0.6 0.00000338 -17.1644669537 3.36E-05 - - *** SCF run converged in 7 steps *** - - - Electronic density on regular grids: -8.0000016641 -0.0000016641 - Core density on regular grids: 7.9999995670 -0.0000004330 - Total charge density on r-space grids: -0.0000020971 - Total charge density g-space grids: -0.0000020971 - - Overlap energy of the core charge distribution: 0.00000004353221 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.81766053739064 - Hartree energy: 17.97703236120426 - Exchange-correlation energy: -4.12626934990444 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.53876860564427 - - Total energy: -17.16446695369218 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_4.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626487 -0.626487 - 2 H 2 0.686895 0.313105 - 3 H 2 0.686618 0.313382 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.722 0.278 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.66982274615331 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.477470 -0.477470 - 2 H 2 0.760060 0.239940 - 3 H 2 0.762470 0.237530 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700015 - 2 H 0.349530 - 3 H 0.350483 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.24810235 Y= 1.92496390 Z= -0.97113166 Total= 2.17028512 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90518771 -0.46805341 -0.32305949 -0.24918420 - Fermi Energy [eV] : -6.780647 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164466953692177 - - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - ******************************************************************************* - *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 5 *** - ******************************************************************************* - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016517 -0.0000016517 - Core density on regular grids: 7.9999995670 -0.0000004330 - Total charge density on r-space grids: -0.0000020847 - Total charge density g-space grids: -0.0000020847 - - - Core Hamiltonian energy: 12.8231064431 - Hartree energy: 17.9728915383 - Exchange-correlation energy: -4.1272532079 - Coulomb (electron-electron) energy: 17.5447254322 - Maximum deviation from MO S-orthonormality 0.4441E-15 - Minimum/Maximum MO magnitude 0.8575E+00 0.1587E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.05345275 -17.1641457289 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016568 -0.0000016568 - Core density on regular grids: 7.9999995670 -0.0000004330 - Total charge density on r-space grids: -0.0000020898 - Total charge density g-space grids: -0.0000020898 - - - Core Hamiltonian energy: 12.8083556653 - Hartree energy: 17.9783918683 - Exchange-correlation energy: -4.1261824355 - Coulomb (electron-electron) energy: 17.5385160979 - Maximum deviation from MO S-orthonormality 0.1110E-14 - Minimum/Maximum MO magnitude 0.8573E+00 0.1570E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00308584 -17.1723254042 -8.18E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016651 -0.0000016651 - Core density on regular grids: 7.9999995670 -0.0000004330 - Total charge density on r-space grids: -0.0000020981 - Total charge density g-space grids: -0.0000020981 - - - Core Hamiltonian energy: 12.8200596693 - Hartree energy: 17.9742646124 - Exchange-correlation energy: -4.1268149824 - Coulomb (electron-electron) energy: 17.5419610079 - Maximum deviation from MO S-orthonormality 0.2220E-14 - Minimum/Maximum MO magnitude 0.8583E+00 0.1570E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00216252 -17.1653812031 6.94E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016643 -0.0000016643 - Core density on regular grids: 7.9999995670 -0.0000004330 - Total charge density on r-space grids: -0.0000020973 - Total charge density g-space grids: -0.0000020973 - - - Core Hamiltonian energy: 12.8117255597 - Hartree energy: 17.9771548229 - Exchange-correlation energy: -4.1262741492 - Coulomb (electron-electron) energy: 17.5388830881 - Maximum deviation from MO S-orthonormality 0.1998E-14 - Minimum/Maximum MO magnitude 0.8575E+00 0.1570E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00133505 -17.1702842690 -4.90E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016641 -0.0000016641 - Core density on regular grids: 7.9999995670 -0.0000004330 - Total charge density on r-space grids: -0.0000020971 - Total charge density g-space grids: -0.0000020971 - - - Core Hamiltonian energy: 12.8178228506 - Hartree energy: 17.9770811394 - Exchange-correlation energy: -4.1262760921 - Coulomb (electron-electron) energy: 17.5388762811 - Maximum deviation from MO S-orthonormality 0.2220E-14 - Minimum/Maximum MO magnitude 0.8581E+00 0.1570E+01 - 5 Pulay/Diag. 0.50E+00 0.5 0.00007001 -17.1642626046 6.02E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016641 -0.0000016641 - Core density on regular grids: 7.9999995670 -0.0000004330 - Total charge density on r-space grids: -0.0000020971 - Total charge density g-space grids: -0.0000020971 - - - Core Hamiltonian energy: 12.8177045585 - Hartree energy: 17.9770542784 - Exchange-correlation energy: -4.1262731695 - Coulomb (electron-electron) energy: 17.5388438157 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8581E+00 0.1570E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00001507 -17.1644048349 -1.42E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016641 -0.0000016641 - Core density on regular grids: 7.9999995670 -0.0000004330 - Total charge density on r-space grids: -0.0000020971 - Total charge density g-space grids: -0.0000020971 - - - Core Hamiltonian energy: 12.8176770838 - Hartree energy: 17.9770446614 - Exchange-correlation energy: -4.1262713031 - Coulomb (electron-electron) energy: 17.5388218410 - Maximum deviation from MO S-orthonormality 0.8882E-15 - Minimum/Maximum MO magnitude 0.8581E+00 0.1570E+01 - 7 Pulay/Diag. 0.50E+00 0.6 0.00000399 -17.1644400604 -3.52E-05 - - *** SCF run converged in 7 steps *** - - - Electronic density on regular grids: -8.0000016641 -0.0000016641 - Core density on regular grids: 7.9999995670 -0.0000004330 - Total charge density on r-space grids: -0.0000020971 - Total charge density g-space grids: -0.0000020971 - - Overlap energy of the core charge distribution: 0.00000004353221 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.81767708379763 - Hartree energy: 17.97704466136170 - Exchange-correlation energy: -4.12627130314211 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.53882184097849 - - Total energy: -17.16444006036541 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_4.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626477 -0.626477 - 2 H 2 0.686902 0.313098 - 3 H 2 0.686621 0.313379 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.722 0.278 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.66982495192762 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.477465 -0.477465 - 2 H 2 0.760064 0.239936 - 3 H 2 0.762471 0.237529 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.699997 - 2 H 0.349514 - 3 H 0.350481 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.24811128 Y= 1.92489429 Z= -0.97114603 Total= 2.17023083 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90518170 -0.46804739 -0.32305203 -0.24917733 - Fermi Energy [eV] : -6.780460 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016641 -0.0000016641 - Core density on regular grids: 7.9999995670 -0.0000004330 - Total charge density on r-space grids: -0.0000020971 - Total charge density g-space grids: -0.0000020971 - - - Core Hamiltonian energy: 12.8176700590 - Hartree energy: 17.9770364180 - Exchange-correlation energy: -4.1262694710 - Coulomb (electron-electron) energy: 17.5387921831 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.034758 0.262783 -0.133507 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.090784 0.676273 -0.347031 - 1 1 gth_ppl 0.017702 -0.129967 0.067308 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.017446 0.127807 -0.066265 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.184606 1.398361 -0.706797 - 1 1 rho_elec 0.308164 -2.337636 1.184601 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total -0.001728 -0.002379 -0.001692 - - 2 2 overlap -0.048879 -0.216645 -0.086771 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.140477 -0.576323 -0.257412 - 2 2 gth_ppl 0.025656 0.108954 0.046366 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.026440 -0.108735 -0.048386 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.019511 -0.067653 -0.031771 - 2 2 rho_elec 0.208968 0.865521 0.381407 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.000683 0.005119 0.003433 - - 3 2 overlap 0.083637 -0.046138 0.220278 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.231261 -0.099950 0.604443 - 3 2 gth_ppl -0.043358 0.021013 -0.113674 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.043886 -0.019072 0.114652 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.030388 -0.010771 0.081032 - 3 2 rho_elec -0.345620 0.154535 -0.904140 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total 0.000194 -0.000383 0.002591 - - Sum of total -0.002218 0.002357 0.004332 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164453496303821 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00068339 -0.00511890 -0.00343288 - 3 2 H -0.00019409 0.00038313 -0.00259129 - SUM OF ATOMIC FORCES 0.00048929 -0.00473577 -0.00602417 0.00767838 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016708 -0.0000016708 - Core density on regular grids: 7.9999995460 -0.0000004540 - Total charge density on r-space grids: -0.0000021247 - Total charge density g-space grids: -0.0000021247 - - - Core Hamiltonian energy: 12.8143938426 - Hartree energy: 17.9796391163 - Exchange-correlation energy: -4.1255426496 - Coulomb (electron-electron) energy: 17.5342790053 - Maximum deviation from MO S-orthonormality 0.5551E-15 - Minimum/Maximum MO magnitude 0.8582E+00 0.1563E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.02306686 -17.1644001934 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016687 -0.0000016687 - Core density on regular grids: 7.9999995460 -0.0000004540 - Total charge density on r-space grids: -0.0000021227 - Total charge density g-space grids: -0.0000021227 - - - Core Hamiltonian energy: 12.8211574285 - Hartree energy: 17.9770414628 - Exchange-correlation energy: -4.1260486715 - Coulomb (electron-electron) energy: 17.5372421537 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8585E+00 0.1569E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00141461 -17.1607402829 3.66E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016652 -0.0000016652 - Core density on regular grids: 7.9999995460 -0.0000004540 - Total charge density on r-space grids: -0.0000021192 - Total charge density g-space grids: -0.0000021192 - - - Core Hamiltonian energy: 12.8154669726 - Hartree energy: 17.9788642271 - Exchange-correlation energy: -4.1257751684 - Coulomb (electron-electron) energy: 17.5357768176 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1569E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00085000 -17.1643344714 -3.59E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016656 -0.0000016656 - Core density on regular grids: 7.9999995460 -0.0000004540 - Total charge density on r-space grids: -0.0000021196 - Total charge density g-space grids: -0.0000021196 - - - Core Hamiltonian energy: 12.8189845683 - Hartree energy: 17.9777259386 - Exchange-correlation energy: -4.1259901123 - Coulomb (electron-electron) energy: 17.5369995133 - Maximum deviation from MO S-orthonormality 0.1998E-14 - Minimum/Maximum MO magnitude 0.8583E+00 0.1569E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00052483 -17.1621701082 2.16E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016656 -0.0000016656 - Core density on regular grids: 7.9999995460 -0.0000004540 - Total charge density on r-space grids: -0.0000021196 - Total charge density g-space grids: -0.0000021196 - - - Core Hamiltonian energy: 12.8165856278 - Hartree energy: 17.9777572697 - Exchange-correlation energy: -4.1259892132 - Coulomb (electron-electron) energy: 17.5370057587 - Maximum deviation from MO S-orthonormality 0.1110E-14 - Minimum/Maximum MO magnitude 0.8581E+00 0.1569E+01 - 5 Pulay/Diag. 0.50E+00 0.5 0.00002522 -17.1645368184 -2.37E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016656 -0.0000016656 - Core density on regular grids: 7.9999995460 -0.0000004540 - Total charge density on r-space grids: -0.0000021196 - Total charge density g-space grids: -0.0000021196 - - - Core Hamiltonian energy: 12.8166314880 - Hartree energy: 17.9777693375 - Exchange-correlation energy: -4.1259898183 - Coulomb (electron-electron) energy: 17.5370188604 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8581E+00 0.1569E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00000725 -17.1644794955 5.73E-05 - - *** SCF run converged in 6 steps *** - - - Electronic density on regular grids: -8.0000016656 -0.0000016656 - Core density on regular grids: 7.9999995460 -0.0000004540 - Total charge density on r-space grids: -0.0000021196 - Total charge density g-space grids: -0.0000021196 - - Overlap energy of the core charge distribution: 0.00000004314905 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.81663148803714 - Hartree energy: 17.97776933753804 - Exchange-correlation energy: -4.12598981830942 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.53701886036188 - - Total energy: -17.16447949550003 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_4.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626194 -0.626194 - 2 H 2 0.687085 0.312915 - 3 H 2 0.686721 0.313279 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.722 0.278 - 3 H 2 1.000 0.724 0.276 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.66837162978287 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.477689 -0.477689 - 2 H 2 0.759677 0.240323 - 3 H 2 0.762634 0.237366 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.699324 - 2 H 0.349068 - 3 H 0.350255 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.24720777 Y= 1.92493065 Z= -0.97702077 Total= 2.17279527 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90518511 -0.46771154 -0.32331536 -0.24919654 - Fermi Energy [eV] : -6.780983 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016656 -0.0000016656 - Core density on regular grids: 7.9999995460 -0.0000004540 - Total charge density on r-space grids: -0.0000021196 - Total charge density g-space grids: -0.0000021196 - - - Core Hamiltonian energy: 12.8166437161 - Hartree energy: 17.9777801904 - Exchange-correlation energy: -4.1259898794 - Coulomb (electron-electron) energy: 17.5370393364 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.034793 0.262606 -0.134676 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.091165 0.675585 -0.350703 - 1 1 gth_ppl 0.017812 -0.129674 0.068072 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.017537 0.127316 -0.066938 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.184409 1.396448 -0.711884 - 1 1 rho_elec 0.308072 -2.335582 1.193923 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total -0.002020 -0.003300 -0.002206 - - 2 2 overlap -0.049337 -0.216661 -0.085502 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.141620 -0.576044 -0.253704 - 2 2 gth_ppl 0.025837 0.108752 0.045623 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.026604 -0.108399 -0.047610 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.019545 -0.066638 -0.031197 - 2 2 rho_elec 0.210687 0.864993 0.375903 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.000582 0.006002 0.003513 - - 3 2 overlap 0.084130 -0.045944 0.220179 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.232784 -0.099542 0.604407 - 3 2 gth_ppl -0.043649 0.020922 -0.113695 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.044142 -0.018917 0.114547 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.030601 -0.010700 0.081430 - 3 2 rho_elec -0.347815 0.153806 -0.903897 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total 0.000193 -0.000375 0.002972 - - Sum of total -0.002409 0.002327 0.004278 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164456475671784 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00058204 -0.00600198 -0.00351264 - 3 2 H -0.00019302 0.00037491 -0.00297151 - SUM OF ATOMIC FORCES 0.00038901 -0.00562707 -0.00648415 0.00859415 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016665 -0.0000016665 - Core density on regular grids: 7.9999995447 -0.0000004553 - Total charge density on r-space grids: -0.0000021219 - Total charge density g-space grids: -0.0000021219 - - - Core Hamiltonian energy: 12.8161123526 - Hartree energy: 17.9781945225 - Exchange-correlation energy: -4.1258720611 - Coulomb (electron-electron) energy: 17.5363159668 - Maximum deviation from MO S-orthonormality 0.3331E-15 - Minimum/Maximum MO magnitude 0.8581E+00 0.1568E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00288281 -17.1644556888 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016663 -0.0000016663 - Core density on regular grids: 7.9999995447 -0.0000004553 - Total charge density on r-space grids: -0.0000021217 - Total charge density g-space grids: -0.0000021217 - - - Core Hamiltonian energy: 12.8169588515 - Hartree energy: 17.9778700159 - Exchange-correlation energy: -4.1259336229 - Coulomb (electron-electron) energy: 17.5366706262 - Maximum deviation from MO S-orthonormality 0.2442E-14 - Minimum/Maximum MO magnitude 0.8582E+00 0.1569E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00018033 -17.1639952584 4.60E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016659 -0.0000016659 - Core density on regular grids: 7.9999995447 -0.0000004553 - Total charge density on r-space grids: -0.0000021213 - Total charge density g-space grids: -0.0000021213 - - - Core Hamiltonian energy: 12.8162811249 - Hartree energy: 17.9780793458 - Exchange-correlation energy: -4.1259008269 - Coulomb (electron-electron) energy: 17.5364901918 - Maximum deviation from MO S-orthonormality 0.8882E-15 - Minimum/Maximum MO magnitude 0.8581E+00 0.1569E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00012228 -17.1644308590 -4.36E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016660 -0.0000016660 - Core density on regular grids: 7.9999995447 -0.0000004553 - Total charge density on r-space grids: -0.0000021213 - Total charge density g-space grids: -0.0000021213 - - - Core Hamiltonian energy: 12.8167132158 - Hartree energy: 17.9779369563 - Exchange-correlation energy: -4.1259274977 - Coulomb (electron-electron) energy: 17.5366423926 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8582E+00 0.1569E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00006691 -17.1641678286 2.63E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016660 -0.0000016660 - Core density on regular grids: 7.9999995447 -0.0000004553 - Total charge density on r-space grids: -0.0000021213 - Total charge density g-space grids: -0.0000021213 - - - Core Hamiltonian energy: 12.8164115598 - Hartree energy: 17.9779404968 - Exchange-correlation energy: -4.1259273632 - Coulomb (electron-electron) energy: 17.5366426836 - Maximum deviation from MO S-orthonormality 0.2442E-14 - Minimum/Maximum MO magnitude 0.8581E+00 0.1569E+01 - 5 Pulay/Diag. 0.50E+00 0.6 0.00000436 -17.1644658094 -2.98E-04 - - *** SCF run converged in 5 steps *** - - - Electronic density on regular grids: -8.0000016660 -0.0000016660 - Core density on regular grids: 7.9999995447 -0.0000004553 - Total charge density on r-space grids: -0.0000021213 - Total charge density g-space grids: -0.0000021213 - - Overlap energy of the core charge distribution: 0.00000004306565 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.81641155982479 - Hartree energy: 17.97794049683463 - Exchange-correlation energy: -4.12592736318190 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.53664268364599 - - Total energy: -17.16446580937167 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_4.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626128 -0.626128 - 2 H 2 0.687128 0.312872 - 3 H 2 0.686744 0.313256 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.722 0.278 - 3 H 2 1.000 0.724 0.276 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.66805073792539 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.477736 -0.477736 - 2 H 2 0.759594 0.240406 - 3 H 2 0.762670 0.237330 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.699168 - 2 H 0.348962 - 3 H 0.350204 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.24701596 Y= 1.92489853 Z= -0.97830506 Total= 2.17332281 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90518180 -0.46763464 -0.32336833 -0.24919685 - Fermi Energy [eV] : -6.780991 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016660 -0.0000016660 - Core density on regular grids: 7.9999995447 -0.0000004553 - Total charge density on r-space grids: -0.0000021213 - Total charge density g-space grids: -0.0000021213 - - - Core Hamiltonian energy: 12.8164173855 - Hartree energy: 17.9779439096 - Exchange-correlation energy: -4.1259273537 - Coulomb (electron-electron) energy: 17.5366457413 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.034801 0.262564 -0.134930 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.091250 0.675428 -0.351501 - 1 1 gth_ppl 0.017837 -0.129608 0.068239 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.017558 0.127206 -0.067084 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.184367 1.396025 -0.712990 - 1 1 rho_elec 0.308054 -2.335118 1.195950 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total -0.002084 -0.003503 -0.002316 - - 2 2 overlap -0.049435 -0.216662 -0.085226 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.141866 -0.575975 -0.252896 - 2 2 gth_ppl 0.025876 0.108706 0.045461 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.026639 -0.108323 -0.047440 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.019547 -0.066418 -0.031083 - 2 2 rho_elec 0.211056 0.864867 0.374704 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.000555 0.006194 0.003519 - - 3 2 overlap 0.084236 -0.045902 0.220155 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.233115 -0.099453 0.604397 - 3 2 gth_ppl -0.043713 0.020903 -0.113699 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.044197 -0.018883 0.114524 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.030648 -0.010686 0.081515 - 3 2 rho_elec -0.348291 0.153649 -0.903841 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total 0.000193 -0.000373 0.003052 - - Sum of total -0.002446 0.002317 0.004255 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164456561476236 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00055504 -0.00619370 -0.00351925 - 3 2 H -0.00019301 0.00037316 -0.00305227 - SUM OF ATOMIC FORCES 0.00036203 -0.00582054 -0.00657152 0.00878605 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016648 -0.0000016648 - Core density on regular grids: 7.9999995461 -0.0000004539 - Total charge density on r-space grids: -0.0000021188 - Total charge density g-space grids: -0.0000021188 - - - Core Hamiltonian energy: 12.8169810488 - Hartree energy: 17.9774944217 - Exchange-correlation energy: -4.1260392210 - Coulomb (electron-electron) energy: 17.5373280558 - Maximum deviation from MO S-orthonormality 0.4441E-15 - Minimum/Maximum MO magnitude 0.8581E+00 0.1570E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00466504 -17.1644542533 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016652 -0.0000016652 - Core density on regular grids: 7.9999995461 -0.0000004539 - Total charge density on r-space grids: -0.0000021191 - Total charge density g-space grids: -0.0000021191 - - - Core Hamiltonian energy: 12.8156202362 - Hartree energy: 17.9780134090 - Exchange-correlation energy: -4.1259395590 - Coulomb (electron-electron) energy: 17.5367491608 - Maximum deviation from MO S-orthonormality 0.3331E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1569E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00028515 -17.1651964166 -7.42E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016659 -0.0000016659 - Core density on regular grids: 7.9999995461 -0.0000004539 - Total charge density on r-space grids: -0.0000021198 - Total charge density g-space grids: -0.0000021198 - - - Core Hamiltonian energy: 12.8167293871 - Hartree energy: 17.9776603171 - Exchange-correlation energy: -4.1259940081 - Coulomb (electron-electron) energy: 17.5370446406 - Maximum deviation from MO S-orthonormality 0.2331E-14 - Minimum/Maximum MO magnitude 0.8582E+00 0.1569E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00018387 -17.1644948068 7.02E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016658 -0.0000016658 - Core density on regular grids: 7.9999995461 -0.0000004539 - Total charge density on r-space grids: -0.0000021198 - Total charge density g-space grids: -0.0000021198 - - - Core Hamiltonian energy: 12.8160227529 - Hartree energy: 17.9778925017 - Exchange-correlation energy: -4.1259503902 - Coulomb (electron-electron) energy: 17.5367961481 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8581E+00 0.1569E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00010781 -17.1649256383 -4.31E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016658 -0.0000016658 - Core density on regular grids: 7.9999995461 -0.0000004539 - Total charge density on r-space grids: -0.0000021197 - Total charge density g-space grids: -0.0000021197 - - - Core Hamiltonian energy: 12.8165130167 - Hartree energy: 17.9778866240 - Exchange-correlation energy: -4.1259505317 - Coulomb (electron-electron) energy: 17.5367951843 - Maximum deviation from MO S-orthonormality 0.2665E-14 - Minimum/Maximum MO magnitude 0.8581E+00 0.1569E+01 - 5 Pulay/Diag. 0.50E+00 0.5 0.00000588 -17.1644413939 4.84E-04 - - *** SCF run converged in 5 steps *** - - - Electronic density on regular grids: -8.0000016658 -0.0000016658 - Core density on regular grids: 7.9999995461 -0.0000004539 - Total charge density on r-space grids: -0.0000021197 - Total charge density g-space grids: -0.0000021197 - - Overlap energy of the core charge distribution: 0.00000004309544 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.81651301667754 - Hartree energy: 17.97788662396698 - Exchange-correlation energy: -4.12595053173749 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.53679518428375 - - Total energy: -17.16444139391236 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_4.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626151 -0.626151 - 2 H 2 0.687114 0.312886 - 3 H 2 0.686736 0.313264 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.722 0.278 - 3 H 2 1.000 0.724 0.276 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.66817165962236 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.477719 -0.477719 - 2 H 2 0.759625 0.240375 - 3 H 2 0.762657 0.237343 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.699219 - 2 H 0.348995 - 3 H 0.350222 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.24708916 Y= 1.92489024 Z= -0.97785394 Total= 2.17312075 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90518107 -0.46766014 -0.32334691 -0.24919454 - Fermi Energy [eV] : -6.780928 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016658 -0.0000016658 - Core density on regular grids: 7.9999995461 -0.0000004539 - Total charge density on r-space grids: -0.0000021197 - Total charge density g-space grids: -0.0000021197 - - - Core Hamiltonian energy: 12.8165038936 - Hartree energy: 17.9778805752 - Exchange-correlation energy: -4.1259505212 - Coulomb (electron-electron) energy: 17.5367903907 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.034798 0.262579 -0.134838 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.091219 0.675485 -0.351215 - 1 1 gth_ppl 0.017828 -0.129632 0.068179 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.017551 0.127245 -0.067032 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.184385 1.396172 -0.712598 - 1 1 rho_elec 0.308064 -2.335281 1.195228 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total -0.002061 -0.003431 -0.002276 - - 2 2 overlap -0.049400 -0.216662 -0.085325 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.141778 -0.576000 -0.253186 - 2 2 gth_ppl 0.025862 0.108722 0.045518 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.026627 -0.108350 -0.047501 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.019546 -0.066497 -0.031123 - 2 2 rho_elec 0.210924 0.864912 0.375133 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.000565 0.006125 0.003517 - - 3 2 overlap 0.084198 -0.045917 0.220163 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.232996 -0.099485 0.604400 - 3 2 gth_ppl -0.043690 0.020910 -0.113698 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.044177 -0.018895 0.114533 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.030631 -0.010692 0.081484 - 3 2 rho_elec -0.348120 0.153707 -0.903861 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total 0.000193 -0.000374 0.003023 - - Sum of total -0.002433 0.002321 0.004264 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164456555343321 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00056496 -0.00612491 -0.00351735 - 3 2 H -0.00019277 0.00037367 -0.00302267 - SUM OF ATOMIC FORCES 0.00037219 -0.00575125 -0.00654002 0.00871706 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - ******************************************************************************* - *** BRENT - NUMBER OF ENERGY EVALUATIONS : 4 *** - ******************************************************************************* - - -------- Informations at step = 4 ------------ - Optimization Method = CG - Total Energy = -17.1644565615 - Real energy change = -0.0000798781 - Decrease in energy = YES - Used time = 48.883 - - Convergence check : - Max. step size = 0.0613507578 - Conv. limit for step size = 0.0010000000 - Convergence in step size = NO - RMS step size = 0.0284870415 - Conv. limit for RMS step = 0.0010000000 - Convergence in RMS step = NO - Max. gradient = 0.0013037662 - Conv. limit for gradients = 0.0010000000 - Conv. for gradients = NO - RMS gradient = 0.0006053787 - Conv. limit for RMS grad. = 0.0010000000 - Conv. in RMS gradients = YES - --------------------------------------------------- - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016659 -0.0000016659 - Core density on regular grids: 7.9999995447 -0.0000004553 - Total charge density on r-space grids: -0.0000021212 - Total charge density g-space grids: -0.0000021212 - - - Core Hamiltonian energy: 12.8164559120 - Hartree energy: 17.9779132241 - Exchange-correlation energy: -4.1259351867 - Coulomb (electron-electron) energy: 17.5366929517 - Maximum deviation from MO S-orthonormality 0.2254E-15 - Minimum/Maximum MO magnitude 0.8581E+00 0.1569E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00027241 -17.1644565534 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016659 -0.0000016659 - Core density on regular grids: 7.9999995447 -0.0000004553 - Total charge density on r-space grids: -0.0000021213 - Total charge density g-space grids: -0.0000021213 - - - Core Hamiltonian energy: 12.8163485531 - Hartree energy: 17.9779537944 - Exchange-correlation energy: -4.1259270364 - Coulomb (electron-electron) energy: 17.5366455763 - Maximum deviation from MO S-orthonormality 0.6661E-15 - Minimum/Maximum MO magnitude 0.8581E+00 0.1569E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00002168 -17.1645151917 -5.86E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016660 -0.0000016660 - Core density on regular grids: 7.9999995447 -0.0000004553 - Total charge density on r-space grids: -0.0000021213 - Total charge density g-space grids: -0.0000021213 - - - Core Hamiltonian energy: 12.8164369020 - Hartree energy: 17.9779300068 - Exchange-correlation energy: -4.1259302293 - Coulomb (electron-electron) energy: 17.5366626023 - Maximum deviation from MO S-orthonormality 0.1221E-14 - Minimum/Maximum MO magnitude 0.8581E+00 0.1569E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00001219 -17.1644538234 6.14E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016660 -0.0000016660 - Core density on regular grids: 7.9999995447 -0.0000004553 - Total charge density on r-space grids: -0.0000021213 - Total charge density g-space grids: -0.0000021213 - - - Core Hamiltonian energy: 12.8163914764 - Hartree energy: 17.9779434797 - Exchange-correlation energy: -4.1259276129 - Coulomb (electron-electron) energy: 17.5366476939 - Maximum deviation from MO S-orthonormality 0.2442E-14 - Minimum/Maximum MO magnitude 0.8581E+00 0.1569E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00000672 -17.1644831596 -2.93E-05 - - *** SCF run converged in 4 steps *** - - - Electronic density on regular grids: -8.0000016660 -0.0000016660 - Core density on regular grids: 7.9999995447 -0.0000004553 - Total charge density on r-space grids: -0.0000021213 - Total charge density g-space grids: -0.0000021213 - - Overlap energy of the core charge distribution: 0.00000004306565 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.81639147636194 - Hartree energy: 17.97794347971309 - Exchange-correlation energy: -4.12592761285146 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.53664769393860 - - Total energy: -17.16448315962563 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_4.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626128 -0.626128 - 2 H 2 0.687128 0.312872 - 3 H 2 0.686744 0.313256 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.722 0.278 - 3 H 2 1.000 0.724 0.276 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.66805408810110 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.477736 -0.477736 - 2 H 2 0.759594 0.240406 - 3 H 2 0.762670 0.237330 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.699167 - 2 H 0.348961 - 3 H 0.350204 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.24701672 Y= 1.92489506 Z= -0.97830683 Total= 2.17332062 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90518122 -0.46763405 -0.32336764 -0.24919624 - Fermi Energy [eV] : -6.780975 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016660 -0.0000016660 - Core density on regular grids: 7.9999995447 -0.0000004553 - Total charge density on r-space grids: -0.0000021213 - Total charge density g-space grids: -0.0000021213 - - - Core Hamiltonian energy: 12.8164202739 - Hartree energy: 17.9779414728 - Exchange-correlation energy: -4.1259278053 - Coulomb (electron-electron) energy: 17.5366481588 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.034801 0.262564 -0.134929 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.091250 0.675428 -0.351500 - 1 1 gth_ppl 0.017837 -0.129608 0.068239 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.017558 0.127206 -0.067084 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.184367 1.396024 -0.712991 - 1 1 rho_elec 0.308054 -2.335118 1.195951 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total -0.002084 -0.003504 -0.002316 - - 2 2 overlap -0.049435 -0.216662 -0.085226 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.141865 -0.575975 -0.252897 - 2 2 gth_ppl 0.025876 0.108706 0.045461 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.026639 -0.108323 -0.047440 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.019547 -0.066418 -0.031083 - 2 2 rho_elec 0.211056 0.864867 0.374704 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.000555 0.006194 0.003519 - - 3 2 overlap 0.084236 -0.045902 0.220155 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.233115 -0.099453 0.604397 - 3 2 gth_ppl -0.043713 0.020903 -0.113699 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.044197 -0.018883 0.114524 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.030648 -0.010686 0.081515 - 3 2 rho_elec -0.348291 0.153649 -0.903841 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total 0.000193 -0.000373 0.003052 - - Sum of total -0.002446 0.002317 0.004255 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164456561476662 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00055506 -0.00619370 -0.00351928 - 3 2 H -0.00019295 0.00037312 -0.00305206 - SUM OF ATOMIC FORCES 0.00036211 -0.00582058 -0.00657134 0.00878594 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - -------------------------- - OPTIMIZATION STEP: 5 - -------------------------- - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016664 -0.0000016664 - Core density on regular grids: 7.9999995447 -0.0000004553 - Total charge density on r-space grids: -0.0000021217 - Total charge density g-space grids: -0.0000021217 - - - Core Hamiltonian energy: 12.8162237798 - Hartree energy: 17.9781007717 - Exchange-correlation energy: -4.1258902507 - Coulomb (electron-electron) energy: 17.5364202894 - Maximum deviation from MO S-orthonormality 0.8882E-15 - Minimum/Maximum MO magnitude 0.8581E+00 0.1568E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00184245 -17.1644562020 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016662 -0.0000016662 - Core density on regular grids: 7.9999995447 -0.0000004553 - Total charge density on r-space grids: -0.0000021215 - Total charge density g-space grids: -0.0000021215 - - - Core Hamiltonian energy: 12.8167840229 - Hartree energy: 17.9778871202 - Exchange-correlation energy: -4.1259317089 - Coulomb (electron-electron) energy: 17.5366613271 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8582E+00 0.1569E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00011743 -17.1641510686 3.05E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016659 -0.0000016659 - Core density on regular grids: 7.9999995447 -0.0000004553 - Total charge density on r-space grids: -0.0000021213 - Total charge density g-space grids: -0.0000021213 - - - Core Hamiltonian energy: 12.8163247135 - Hartree energy: 17.9780297271 - Exchange-correlation energy: -4.1259102737 - Coulomb (electron-electron) energy: 17.5365453793 - Maximum deviation from MO S-orthonormality 0.8882E-15 - Minimum/Maximum MO magnitude 0.8581E+00 0.1569E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00007371 -17.1644463359 -2.95E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016660 -0.0000016660 - Core density on regular grids: 7.9999995447 -0.0000004553 - Total charge density on r-space grids: -0.0000021213 - Total charge density g-space grids: -0.0000021213 - - - Core Hamiltonian energy: 12.8166069158 - Hartree energy: 17.9779383635 - Exchange-correlation energy: -4.1259275309 - Coulomb (electron-electron) energy: 17.5366436639 - Maximum deviation from MO S-orthonormality 0.8882E-15 - Minimum/Maximum MO magnitude 0.8581E+00 0.1569E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00004269 -17.1642727544 1.74E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016660 -0.0000016660 - Core density on regular grids: 7.9999995447 -0.0000004553 - Total charge density on r-space grids: -0.0000021213 - Total charge density g-space grids: -0.0000021213 - - - Core Hamiltonian energy: 12.8164136676 - Hartree energy: 17.9779409120 - Exchange-correlation energy: -4.1259274508 - Coulomb (electron-electron) energy: 17.5366440014 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8581E+00 0.1569E+01 - 5 Pulay/Diag. 0.50E+00 0.5 0.00000251 -17.1644633740 -1.91E-04 - - *** SCF run converged in 5 steps *** - - - Electronic density on regular grids: -8.0000016660 -0.0000016660 - Core density on regular grids: 7.9999995447 -0.0000004553 - Total charge density on r-space grids: -0.0000021213 - Total charge density g-space grids: -0.0000021213 - - Overlap energy of the core charge distribution: 0.00000004306565 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.81641366763302 - Hartree energy: 17.97794091201113 - Exchange-correlation energy: -4.12592745081550 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.53664400137339 - - Total energy: -17.16446337402054 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_5.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626128 -0.626128 - 2 H 2 0.687128 0.312872 - 3 H 2 0.686744 0.313256 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.722 0.278 - 3 H 2 1.000 0.724 0.276 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.66805104916895 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.477736 -0.477736 - 2 H 2 0.759594 0.240406 - 3 H 2 0.762670 0.237330 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.699168 - 2 H 0.348962 - 3 H 0.350204 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.24701631 Y= 1.92489803 Z= -0.97830577 Total= 2.17332272 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90518164 -0.46763448 -0.32336816 -0.24919670 - Fermi Energy [eV] : -6.780987 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164463374020535 - - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016585 -0.0000016585 - Core density on regular grids: 7.9999992922 -0.0000007078 - Total charge density on r-space grids: -0.0000023663 - Total charge density g-space grids: -0.0000023663 - - - Core Hamiltonian energy: 12.8268200608 - Hartree energy: 17.9732055224 - Exchange-correlation energy: -4.1306369383 - Coulomb (electron-electron) energy: 17.5681679118 - Maximum deviation from MO S-orthonormality 0.5551E-15 - Minimum/Maximum MO magnitude 0.8575E+00 0.1569E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.04880213 -17.1635018277 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016396 -0.0000016396 - Core density on regular grids: 7.9999992922 -0.0000007078 - Total charge density on r-space grids: -0.0000023474 - Total charge density g-space grids: -0.0000023474 - - - Core Hamiltonian energy: 12.8750165840 - Hartree energy: 17.9546964856 - Exchange-correlation energy: -4.1342035801 - Coulomb (electron-electron) energy: 17.5876937730 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8603E+00 0.1589E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00802888 -17.1373809831 2.61E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016117 -0.0000016117 - Core density on regular grids: 7.9999992922 -0.0000007078 - Total charge density on r-space grids: -0.0000023195 - Total charge density g-space grids: -0.0000023195 - - - Core Hamiltonian energy: 12.8399268290 - Hartree energy: 17.9609919318 - Exchange-correlation energy: -4.1334020995 - Coulomb (electron-electron) energy: 17.5824978868 - Maximum deviation from MO S-orthonormality 0.1998E-14 - Minimum/Maximum MO magnitude 0.8570E+00 0.1587E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00542529 -17.1653738113 -2.80E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016128 -0.0000016128 - Core density on regular grids: 7.9999992922 -0.0000007078 - Total charge density on r-space grids: -0.0000023206 - Total charge density g-space grids: -0.0000023206 - - - Core Hamiltonian energy: 12.8554099573 - Hartree energy: 17.9566240303 - Exchange-correlation energy: -4.1342392466 - Coulomb (electron-electron) energy: 17.5873381395 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8585E+00 0.1585E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00251064 -17.1550957317 1.03E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016132 -0.0000016132 - Core density on regular grids: 7.9999992922 -0.0000007078 - Total charge density on r-space grids: -0.0000023210 - Total charge density g-space grids: -0.0000023210 - - - Core Hamiltonian energy: 12.8458484377 - Hartree energy: 17.9568728126 - Exchange-correlation energy: -4.1342209594 - Coulomb (electron-electron) energy: 17.5872944339 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8576E+00 0.1586E+01 - 5 Pulay/Diag. 0.50E+00 0.5 0.00022327 -17.1643901817 -9.29E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016132 -0.0000016132 - Core density on regular grids: 7.9999992922 -0.0000007078 - Total charge density on r-space grids: -0.0000023210 - Total charge density g-space grids: -0.0000023210 - - - Core Hamiltonian energy: 12.8462647098 - Hartree energy: 17.9569427817 - Exchange-correlation energy: -4.1342290029 - Coulomb (electron-electron) energy: 17.5874080287 - Maximum deviation from MO S-orthonormality 0.1887E-14 - Minimum/Maximum MO magnitude 0.8576E+00 0.1586E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00006044 -17.1639119840 4.78E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016133 -0.0000016133 - Core density on regular grids: 7.9999992922 -0.0000007078 - Total charge density on r-space grids: -0.0000023210 - Total charge density g-space grids: -0.0000023210 - - - Core Hamiltonian energy: 12.8463396064 - Hartree energy: 17.9569642557 - Exchange-correlation energy: -4.1342309697 - Coulomb (electron-electron) energy: 17.5874663781 - Maximum deviation from MO S-orthonormality 0.2220E-14 - Minimum/Maximum MO magnitude 0.8576E+00 0.1586E+01 - 7 Pulay/Diag. 0.50E+00 0.6 0.00001955 -17.1638175802 9.44E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016133 -0.0000016133 - Core density on regular grids: 7.9999992922 -0.0000007078 - Total charge density on r-space grids: -0.0000023211 - Total charge density g-space grids: -0.0000023211 - - - Core Hamiltonian energy: 12.8463489972 - Hartree energy: 17.9569683750 - Exchange-correlation energy: -4.1342320713 - Coulomb (electron-electron) energy: 17.5875015266 - Maximum deviation from MO S-orthonormality 0.1443E-14 - Minimum/Maximum MO magnitude 0.8576E+00 0.1586E+01 - 8 Pulay/Diag. 0.50E+00 0.6 0.00000905 -17.1638051718 1.24E-05 - - *** SCF run converged in 8 steps *** - - - Electronic density on regular grids: -8.0000016133 -0.0000016133 - Core density on regular grids: 7.9999992922 -0.0000007078 - Total charge density on r-space grids: -0.0000023211 - Total charge density g-space grids: -0.0000023211 - - Overlap energy of the core charge distribution: 0.00000007327724 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.84634899716314 - Hartree energy: 17.95696837501290 - Exchange-correlation energy: -4.13423207132300 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.58750152661879 - - Total energy: -17.16380517178456 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_5.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.625221 -0.625221 - 2 H 2 0.686198 0.313802 - 3 H 2 0.688581 0.311419 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.552 -0.552 - 2 H 2 1.000 0.728 0.272 - 3 H 2 1.000 0.720 0.280 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.70490246828791 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.471866 -0.471866 - 2 H 2 0.772756 0.227244 - 3 H 2 0.755378 0.244622 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.703352 - 2 H 0.355241 - 3 H 0.348109 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.23439101 Y= 1.90033347 Z= -1.01536999 Total= 2.16729847 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90915291 -0.47050696 -0.32393019 -0.24998703 - Fermi Energy [eV] : -6.802493 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.163805171784556 - - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000015234 -0.0000015234 - Core density on regular grids: 7.9999998891 -0.0000001109 - Total charge density on r-space grids: -0.0000016343 - Total charge density g-space grids: -0.0000016343 - - - Core Hamiltonian energy: 12.8755230528 - Hartree energy: 17.9329901393 - Exchange-correlation energy: -4.1304572877 - Coulomb (electron-electron) energy: 17.5497703681 - Maximum deviation from MO S-orthonormality 0.3331E-15 - Minimum/Maximum MO magnitude 0.8595E+00 0.1714E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.22922568 -17.1548345851 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016141 -0.0000016141 - Core density on regular grids: 7.9999998891 -0.0000001109 - Total charge density on r-space grids: -0.0000017250 - Total charge density g-space grids: -0.0000017250 - - - Core Hamiltonian energy: 12.6417634921 - Hartree energy: 18.0198818390 - Exchange-correlation energy: -4.1137679208 - Coulomb (electron-electron) energy: 17.4579976241 - Maximum deviation from MO S-orthonormality 0.1221E-14 - Minimum/Maximum MO magnitude 0.8466E+00 0.1569E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.03626234 -17.2850130793 -1.30E-01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000017385 -0.0000017385 - Core density on regular grids: 7.9999998891 -0.0000001109 - Total charge density on r-space grids: -0.0000018494 - Total charge density g-space grids: -0.0000018494 - - - Core Hamiltonian energy: 12.8139310247 - Hartree energy: 17.9907204022 - Exchange-correlation energy: -4.1180168310 - Coulomb (electron-electron) energy: 17.4844452136 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8624E+00 0.1568E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.02428203 -17.1462558936 1.39E-01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000017357 -0.0000017357 - Core density on regular grids: 7.9999998891 -0.0000001109 - Total charge density on r-space grids: -0.0000018466 - Total charge density g-space grids: -0.0000018466 - - - Core Hamiltonian energy: 12.7397954412 - Hartree energy: 18.0088290049 - Exchange-correlation energy: -4.1144606813 - Coulomb (electron-electron) energy: 17.4638280440 - Maximum deviation from MO S-orthonormality 0.1665E-14 - Minimum/Maximum MO magnitude 0.8556E+00 0.1567E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.01205951 -17.1987267248 -5.25E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000017333 -0.0000017333 - Core density on regular grids: 7.9999998891 -0.0000001109 - Total charge density on r-space grids: -0.0000018442 - Total charge density g-space grids: -0.0000018442 - - - Core Hamiltonian energy: 12.7809033652 - Hartree energy: 18.0079567045 - Exchange-correlation energy: -4.1144984766 - Coulomb (electron-electron) energy: 17.4639309198 - Maximum deviation from MO S-orthonormality 0.2109E-14 - Minimum/Maximum MO magnitude 0.8593E+00 0.1568E+01 - 5 Pulay/Diag. 0.50E+00 0.6 0.00102089 -17.1585288965 4.02E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000017332 -0.0000017332 - Core density on regular grids: 7.9999998891 -0.0000001109 - Total charge density on r-space grids: -0.0000018441 - Total charge density g-space grids: -0.0000018441 - - - Core Hamiltonian energy: 12.7791632908 - Hartree energy: 18.0075879852 - Exchange-correlation energy: -4.1144432364 - Coulomb (electron-electron) energy: 17.4634266439 - Maximum deviation from MO S-orthonormality 0.7772E-15 - Minimum/Maximum MO magnitude 0.8592E+00 0.1568E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00025706 -17.1605824499 -2.05E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000017331 -0.0000017331 - Core density on regular grids: 7.9999998891 -0.0000001109 - Total charge density on r-space grids: -0.0000018440 - Total charge density g-space grids: -0.0000018440 - - - Core Hamiltonian energy: 12.7787246220 - Hartree energy: 18.0074968154 - Exchange-correlation energy: -4.1144149039 - Coulomb (electron-electron) energy: 17.4631562724 - Maximum deviation from MO S-orthonormality 0.1110E-14 - Minimum/Maximum MO magnitude 0.8591E+00 0.1568E+01 - 7 Pulay/Diag. 0.50E+00 0.6 0.00006785 -17.1610839560 -5.02E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000017330 -0.0000017330 - Core density on regular grids: 7.9999998891 -0.0000001109 - Total charge density on r-space grids: -0.0000018440 - Total charge density g-space grids: -0.0000018440 - - - Core Hamiltonian energy: 12.7786716202 - Hartree energy: 18.0074772846 - Exchange-correlation energy: -4.1143996825 - Coulomb (electron-electron) energy: 17.4630075512 - Maximum deviation from MO S-orthonormality 0.1110E-14 - Minimum/Maximum MO magnitude 0.8591E+00 0.1568E+01 - 8 Pulay/Diag. 0.50E+00 0.6 0.00003575 -17.1611412672 -5.73E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000017330 -0.0000017330 - Core density on regular grids: 7.9999998891 -0.0000001109 - Total charge density on r-space grids: -0.0000018439 - Total charge density g-space grids: -0.0000018439 - - - Core Hamiltonian energy: 12.7786739637 - Hartree energy: 18.0074532411 - Exchange-correlation energy: -4.1143916981 - Coulomb (electron-electron) energy: 17.4629096557 - Maximum deviation from MO S-orthonormality 0.2220E-14 - Minimum/Maximum MO magnitude 0.8591E+00 0.1568E+01 - 9 Pulay/Diag. 0.50E+00 0.6 0.00002070 -17.1611549828 -1.37E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000017330 -0.0000017330 - Core density on regular grids: 7.9999998891 -0.0000001109 - Total charge density on r-space grids: -0.0000018439 - Total charge density g-space grids: -0.0000018439 - - - Core Hamiltonian energy: 12.7786566187 - Hartree energy: 18.0074693374 - Exchange-correlation energy: -4.1143864906 - Coulomb (electron-electron) energy: 17.4628670676 - Maximum deviation from MO S-orthonormality 0.1665E-14 - Minimum/Maximum MO magnitude 0.8591E+00 0.1568E+01 - 10 Pulay/Diag. 0.50E+00 0.6 0.00001127 -17.1611510241 3.96E-06 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000017330 -0.0000017330 - Core density on regular grids: 7.9999998891 -0.0000001109 - Total charge density on r-space grids: -0.0000018439 - Total charge density g-space grids: -0.0000018439 - - - Core Hamiltonian energy: 12.7786934165 - Hartree energy: 18.0074568487 - Exchange-correlation energy: -4.1143868262 - Coulomb (electron-electron) energy: 17.4628595715 - Maximum deviation from MO S-orthonormality 0.1110E-14 - Minimum/Maximum MO magnitude 0.8591E+00 0.1568E+01 - 11 Pulay/Diag. 0.50E+00 0.6 0.00000760 -17.1611270506 2.40E-05 - - *** SCF run converged in 11 steps *** - - - Electronic density on regular grids: -8.0000017330 -0.0000017330 - Core density on regular grids: 7.9999998891 -0.0000001109 - Total charge density on r-space grids: -0.0000018439 - Total charge density g-space grids: -0.0000018439 - - Overlap energy of the core charge distribution: 0.00000005637380 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.77869341648772 - Hartree energy: 18.00745684866024 - Exchange-correlation energy: -4.11438682619877 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.46285957152453 - - Total energy: -17.16112705059183 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_5.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.625867 -0.625867 - 2 H 2 0.690032 0.309968 - 3 H 2 0.684101 0.315899 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.557 -0.557 - 2 H 2 1.000 0.714 0.286 - 3 H 2 1.000 0.730 0.270 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.62105617244209 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.483525 -0.483525 - 2 H 2 0.741491 0.258509 - 3 H 2 0.774983 0.225017 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.693433 - 2 H 0.339306 - 3 H 0.354126 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.26720327 Y= 1.96308252 Z= -0.92059290 Total= 2.18462396 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90050797 -0.46281342 -0.32251047 -0.24802131 - Fermi Energy [eV] : -6.749003 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.161127050591833 - - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - ******************************************************************************* - *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 3 *** - ******************************************************************************* - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000020294 -0.0000020294 - Core density on regular grids: 7.9999995447 -0.0000004553 - Total charge density on r-space grids: -0.0000024848 - Total charge density g-space grids: -0.0000024848 - - - Core Hamiltonian energy: 12.6730960173 - Hartree energy: 18.1114091250 - Exchange-correlation energy: -4.0961087474 - Coulomb (electron-electron) energy: 17.3692463004 - Maximum deviation from MO S-orthonormality 0.6661E-15 - Minimum/Maximum MO magnitude 0.8509E+00 0.1740E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.35339945 -17.1444941079 -1.71E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000018768 -0.0000018768 - Core density on regular grids: 7.9999995447 -0.0000004553 - Total charge density on r-space grids: -0.0000023322 - Total charge density g-space grids: -0.0000023322 - - - Core Hamiltonian energy: 13.0645848352 - Hartree energy: 17.9541313937 - Exchange-correlation energy: -4.1258269673 - Coulomb (electron-electron) energy: 17.5357525910 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8814E+00 0.1586E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.06585056 -16.9400012412 2.04E-01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016541 -0.0000016541 - Core density on regular grids: 7.9999995447 -0.0000004553 - Total charge density on r-space grids: -0.0000021094 - Total charge density g-space grids: -0.0000021094 - - - Core Hamiltonian energy: 12.7607430118 - Hartree energy: 18.0083972968 - Exchange-correlation energy: -4.1194648948 - Coulomb (electron-electron) energy: 17.4959961812 - Maximum deviation from MO S-orthonormality 0.8882E-15 - Minimum/Maximum MO magnitude 0.8528E+00 0.1576E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.04480844 -17.1832150891 -2.43E-01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016615 -0.0000016615 - Core density on regular grids: 7.9999995447 -0.0000004553 - Total charge density on r-space grids: -0.0000021168 - Total charge density g-space grids: -0.0000021168 - - - Core Hamiltonian energy: 12.8873931523 - Hartree energy: 17.9748397041 - Exchange-correlation energy: -4.1260970878 - Coulomb (electron-electron) energy: 17.5346083463 - Maximum deviation from MO S-orthonormality 0.1221E-14 - Minimum/Maximum MO magnitude 0.8647E+00 0.1569E+01 - 4 Pulay/Diag. 0.50E+00 0.6 0.02055971 -17.0967547342 8.65E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016655 -0.0000016655 - Core density on regular grids: 7.9999995447 -0.0000004553 - Total charge density on r-space grids: -0.0000021208 - Total charge density g-space grids: -0.0000021208 - - - Core Hamiltonian energy: 12.8121048371 - Hartree energy: 17.9768319844 - Exchange-correlation energy: -4.1259394023 - Coulomb (electron-electron) energy: 17.5344408078 - Maximum deviation from MO S-orthonormality 0.1443E-14 - Minimum/Maximum MO magnitude 0.8577E+00 0.1569E+01 - 5 Pulay/Diag. 0.50E+00 0.5 0.00184210 -17.1698930836 -7.31E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016656 -0.0000016656 - Core density on regular grids: 7.9999995447 -0.0000004553 - Total charge density on r-space grids: -0.0000021209 - Total charge density g-space grids: -0.0000021209 - - - Core Hamiltonian energy: 12.8154238991 - Hartree energy: 17.9776711855 - Exchange-correlation energy: -4.1259514888 - Coulomb (electron-electron) energy: 17.5354015250 - Maximum deviation from MO S-orthonormality 0.3553E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1569E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00059353 -17.1657469071 4.15E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016658 -0.0000016658 - Core density on regular grids: 7.9999995447 -0.0000004553 - Total charge density on r-space grids: -0.0000021211 - Total charge density g-space grids: -0.0000021211 - - - Core Hamiltonian energy: 12.8163811443 - Hartree energy: 17.9778657218 - Exchange-correlation energy: -4.1259479956 - Coulomb (electron-electron) energy: 17.5359551789 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8581E+00 0.1569E+01 - 7 Pulay/Diag. 0.50E+00 0.6 0.00017722 -17.1645916324 1.16E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016659 -0.0000016659 - Core density on regular grids: 7.9999995447 -0.0000004553 - Total charge density on r-space grids: -0.0000021212 - Total charge density g-space grids: -0.0000021212 - - - Core Hamiltonian energy: 12.8164587481 - Hartree energy: 17.9779033150 - Exchange-correlation energy: -4.1259428205 - Coulomb (electron-electron) energy: 17.5362857001 - Maximum deviation from MO S-orthonormality 0.3553E-14 - Minimum/Maximum MO magnitude 0.8581E+00 0.1569E+01 - 8 Pulay/Diag. 0.50E+00 0.6 0.00007730 -17.1644712603 1.20E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016659 -0.0000016659 - Core density on regular grids: 7.9999995447 -0.0000004553 - Total charge density on r-space grids: -0.0000021212 - Total charge density g-space grids: -0.0000021212 - - - Core Hamiltonian energy: 12.8164362980 - Hartree energy: 17.9779521965 - Exchange-correlation energy: -4.1259324690 - Coulomb (electron-electron) energy: 17.5364872937 - Maximum deviation from MO S-orthonormality 0.8882E-15 - Minimum/Maximum MO magnitude 0.8581E+00 0.1569E+01 - 9 Pulay/Diag. 0.50E+00 0.6 0.00004234 -17.1644344774 3.68E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016660 -0.0000016660 - Core density on regular grids: 7.9999995447 -0.0000004553 - Total charge density on r-space grids: -0.0000021213 - Total charge density g-space grids: -0.0000021213 - - - Core Hamiltonian energy: 12.8164652653 - Hartree energy: 17.9779243099 - Exchange-correlation energy: -4.1259327027 - Coulomb (electron-electron) energy: 17.5365834521 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8581E+00 0.1569E+01 - 10 Pulay/Diag. 0.50E+00 0.6 0.00002259 -17.1644336304 8.47E-07 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016660 -0.0000016660 - Core density on regular grids: 7.9999995447 -0.0000004553 - Total charge density on r-space grids: -0.0000021213 - Total charge density g-space grids: -0.0000021213 - - - Core Hamiltonian energy: 12.8163984757 - Hartree energy: 17.9779448036 - Exchange-correlation energy: -4.1259284735 - Coulomb (electron-electron) energy: 17.5366028861 - Maximum deviation from MO S-orthonormality 0.1221E-14 - Minimum/Maximum MO magnitude 0.8581E+00 0.1569E+01 - 11 Pulay/Diag. 0.50E+00 0.6 0.00001311 -17.1644756971 -4.21E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016660 -0.0000016660 - Core density on regular grids: 7.9999995447 -0.0000004553 - Total charge density on r-space grids: -0.0000021213 - Total charge density g-space grids: -0.0000021213 - - - Core Hamiltonian energy: 12.8164320500 - Hartree energy: 17.9779382831 - Exchange-correlation energy: -4.1259278567 - Coulomb (electron-electron) energy: 17.5366336920 - Maximum deviation from MO S-orthonormality 0.9992E-15 - Minimum/Maximum MO magnitude 0.8581E+00 0.1569E+01 - 12 Pulay/Diag. 0.50E+00 0.6 0.00000748 -17.1644480265 2.77E-05 - - *** SCF run converged in 12 steps *** - - - Electronic density on regular grids: -8.0000016660 -0.0000016660 - Core density on regular grids: 7.9999995447 -0.0000004553 - Total charge density on r-space grids: -0.0000021213 - Total charge density g-space grids: -0.0000021213 - - Overlap energy of the core charge distribution: 0.00000004306565 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.81643204995976 - Hartree energy: 17.97793828310907 - Exchange-correlation energy: -4.12592785667626 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.53663369198926 - - Total energy: -17.16444802645662 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_5.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626129 -0.626129 - 2 H 2 0.687127 0.312873 - 3 H 2 0.686744 0.313256 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.722 0.278 - 3 H 2 1.000 0.724 0.276 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.66804796637492 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.477736 -0.477736 - 2 H 2 0.759593 0.240407 - 3 H 2 0.762670 0.237330 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.699168 - 2 H 0.348964 - 3 H 0.350203 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.24701224 Y= 1.92490531 Z= -0.97829742 Total= 2.17332496 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90518291 -0.46763579 -0.32336943 -0.24919798 - Fermi Energy [eV] : -6.781022 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016660 -0.0000016660 - Core density on regular grids: 7.9999995447 -0.0000004553 - Total charge density on r-space grids: -0.0000021213 - Total charge density g-space grids: -0.0000021213 - - - Core Hamiltonian energy: 12.8164149731 - Hartree energy: 17.9779459736 - Exchange-correlation energy: -4.1259270054 - Coulomb (electron-electron) energy: 17.5366438559 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.034801 0.262565 -0.134930 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.091250 0.675428 -0.351501 - 1 1 gth_ppl 0.017837 -0.129608 0.068239 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.017558 0.127206 -0.067084 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.184367 1.396023 -0.712990 - 1 1 rho_elec 0.308055 -2.335117 1.195950 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total -0.002085 -0.003503 -0.002317 - - 2 2 overlap -0.049435 -0.216662 -0.085226 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.141865 -0.575975 -0.252896 - 2 2 gth_ppl 0.025876 0.108706 0.045461 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.026639 -0.108323 -0.047440 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.019547 -0.066418 -0.031082 - 2 2 rho_elec 0.211056 0.864867 0.374704 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.000555 0.006194 0.003519 - - 3 2 overlap 0.084236 -0.045902 0.220156 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.233115 -0.099453 0.604397 - 3 2 gth_ppl -0.043713 0.020903 -0.113699 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.044197 -0.018883 0.114524 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.030648 -0.010686 0.081515 - 3 2 rho_elec -0.348292 0.153648 -0.903842 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total 0.000193 -0.000373 0.003053 - - Sum of total -0.002446 0.002317 0.004255 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164456561472825 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00055507 -0.00619368 -0.00351924 - 3 2 H -0.00019323 0.00037324 -0.00305277 - SUM OF ATOMIC FORCES 0.00036184 -0.00582043 -0.00657201 0.00878633 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000013212 -0.0000013212 - Core density on regular grids: 7.9999993838 -0.0000006162 - Total charge density on r-space grids: -0.0000019374 - Total charge density g-space grids: -0.0000019374 - - - Core Hamiltonian energy: 12.9465353399 - Hartree energy: 17.8845384020 - Exchange-correlation energy: -4.1488173023 - Coulomb (electron-electron) energy: 17.6595002972 - Maximum deviation from MO S-orthonormality 0.4441E-15 - Minimum/Maximum MO magnitude 0.8566E+00 0.1950E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.36993739 -17.1506340541 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000014606 -0.0000014606 - Core density on regular grids: 7.9999993838 -0.0000006162 - Total charge density on r-space grids: -0.0000020768 - Total charge density g-space grids: -0.0000020768 - - - Core Hamiltonian energy: 12.6908318502 - Hartree energy: 17.9762420121 - Exchange-correlation energy: -4.1305143783 - Coulomb (electron-electron) energy: 17.5617126675 - Maximum deviation from MO S-orthonormality 0.2220E-14 - Minimum/Maximum MO magnitude 0.8449E+00 0.1564E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.04418118 -17.2963310097 -1.46E-01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016502 -0.0000016502 - Core density on regular grids: 7.9999993838 -0.0000006162 - Total charge density on r-space grids: -0.0000022664 - Total charge density g-space grids: -0.0000022664 - - - Core Hamiltonian energy: 12.8625060310 - Hartree energy: 17.9342160140 - Exchange-correlation energy: -4.1366367339 - Coulomb (electron-electron) energy: 17.6003777793 - Maximum deviation from MO S-orthonormality 0.1001E-14 - Minimum/Maximum MO magnitude 0.8609E+00 0.1571E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.03502972 -17.1728051825 1.24E-01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016411 -0.0000016411 - Core density on regular grids: 7.9999993838 -0.0000006162 - Total charge density on r-space grids: -0.0000022573 - Total charge density g-space grids: -0.0000022573 - - - Core Hamiltonian energy: 12.7576068194 - Hartree energy: 17.9700484063 - Exchange-correlation energy: -4.1299527594 - Coulomb (electron-electron) energy: 17.5620456653 - Maximum deviation from MO S-orthonormality 0.1443E-14 - Minimum/Maximum MO magnitude 0.8511E+00 0.1576E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.01877120 -17.2351880273 -6.24E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016380 -0.0000016380 - Core density on regular grids: 7.9999993838 -0.0000006162 - Total charge density on r-space grids: -0.0000022542 - Total charge density g-space grids: -0.0000022542 - - - Core Hamiltonian energy: 12.8347211040 - Hartree energy: 17.9681463550 - Exchange-correlation energy: -4.1301321638 - Coulomb (electron-electron) energy: 17.5629214709 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8582E+00 0.1575E+01 - 5 Pulay/Diag. 0.50E+00 0.5 0.00165326 -17.1601551985 7.50E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016380 -0.0000016380 - Core density on regular grids: 7.9999993838 -0.0000006162 - Total charge density on r-space grids: -0.0000022542 - Total charge density g-space grids: -0.0000022542 - - - Core Hamiltonian energy: 12.8311218527 - Hartree energy: 17.9678379546 - Exchange-correlation energy: -4.1300463253 - Coulomb (electron-electron) energy: 17.5622787485 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8579E+00 0.1575E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00030792 -17.1639770117 -3.82E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016379 -0.0000016379 - Core density on regular grids: 7.9999993838 -0.0000006162 - Total charge density on r-space grids: -0.0000022541 - Total charge density g-space grids: -0.0000022541 - - - Core Hamiltonian energy: 12.8307710415 - Hartree energy: 17.9677306069 - Exchange-correlation energy: -4.1300102254 - Coulomb (electron-electron) energy: 17.5619765454 - Maximum deviation from MO S-orthonormality 0.2220E-14 - Minimum/Maximum MO magnitude 0.8579E+00 0.1575E+01 - 7 Pulay/Diag. 0.50E+00 0.6 0.00007868 -17.1643990707 -4.22E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016378 -0.0000016378 - Core density on regular grids: 7.9999993838 -0.0000006162 - Total charge density on r-space grids: -0.0000022540 - Total charge density g-space grids: -0.0000022540 - - - Core Hamiltonian energy: 12.8307179796 - Hartree energy: 17.9677061546 - Exchange-correlation energy: -4.1299876184 - Coulomb (electron-electron) energy: 17.5617885970 - Maximum deviation from MO S-orthonormality 0.1998E-14 - Minimum/Maximum MO magnitude 0.8579E+00 0.1575E+01 - 8 Pulay/Diag. 0.50E+00 0.6 0.00005291 -17.1644539779 -5.49E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016378 -0.0000016378 - Core density on regular grids: 7.9999993838 -0.0000006162 - Total charge density on r-space grids: -0.0000022540 - Total charge density g-space grids: -0.0000022540 - - - Core Hamiltonian energy: 12.8307182240 - Hartree energy: 17.9676848991 - Exchange-correlation energy: -4.1299747912 - Coulomb (electron-electron) energy: 17.5616648753 - Maximum deviation from MO S-orthonormality 0.1110E-14 - Minimum/Maximum MO magnitude 0.8579E+00 0.1575E+01 - 9 Pulay/Diag. 0.50E+00 0.6 0.00002962 -17.1644621617 -8.18E-06 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016377 -0.0000016377 - Core density on regular grids: 7.9999993838 -0.0000006162 - Total charge density on r-space grids: -0.0000022540 - Total charge density g-space grids: -0.0000022540 - - - Core Hamiltonian energy: 12.8307095317 - Hartree energy: 17.9677016397 - Exchange-correlation energy: -4.1299672317 - Coulomb (electron-electron) energy: 17.5616063661 - Maximum deviation from MO S-orthonormality 0.3109E-14 - Minimum/Maximum MO magnitude 0.8579E+00 0.1575E+01 - 10 Pulay/Diag. 0.50E+00 0.6 0.00001452 -17.1644465539 1.56E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016377 -0.0000016377 - Core density on regular grids: 7.9999993838 -0.0000006162 - Total charge density on r-space grids: -0.0000022540 - Total charge density g-space grids: -0.0000022540 - - - Core Hamiltonian energy: 12.8307518850 - Hartree energy: 17.9676831981 - Exchange-correlation energy: -4.1299686040 - Coulomb (electron-electron) energy: 17.5616071518 - Maximum deviation from MO S-orthonormality 0.2442E-14 - Minimum/Maximum MO magnitude 0.8579E+00 0.1575E+01 - 11 Pulay/Diag. 0.50E+00 0.6 0.00001079 -17.1644240145 2.25E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016377 -0.0000016377 - Core density on regular grids: 7.9999993838 -0.0000006162 - Total charge density on r-space grids: -0.0000022540 - Total charge density g-space grids: -0.0000022540 - - - Core Hamiltonian energy: 12.8307176751 - Hartree energy: 17.9676892672 - Exchange-correlation energy: -4.1299659499 - Coulomb (electron-electron) energy: 17.5615865256 - Maximum deviation from MO S-orthonormality 0.1443E-14 - Minimum/Maximum MO magnitude 0.8579E+00 0.1575E+01 - 12 Pulay/Diag. 0.50E+00 0.6 0.00000612 -17.1644495013 -2.55E-05 - - *** SCF run converged in 12 steps *** - - - Electronic density on regular grids: -8.0000016377 -0.0000016377 - Core density on regular grids: 7.9999993838 -0.0000006162 - Total charge density on r-space grids: -0.0000022540 - Total charge density g-space grids: -0.0000022540 - - Overlap energy of the core charge distribution: 0.00000005226004 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.83071767513982 - Hartree energy: 17.96768926718102 - Exchange-correlation energy: -4.12996594992747 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.56158652562953 - - Total energy: -17.16444950126144 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_5.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.625795 -0.625795 - 2 H 2 0.686560 0.313440 - 3 H 2 0.687645 0.312355 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.553 -0.553 - 2 H 2 1.000 0.725 0.275 - 3 H 2 1.000 0.722 0.278 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.68570514302130 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.475031 -0.475031 - 2 H 2 0.765977 0.234023 - 3 H 2 0.758993 0.241007 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.701195 - 2 H 0.352064 - 3 H 0.349128 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.24073068 Y= 1.91268600 Z= -0.99672167 Total= 2.17020117 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90705727 -0.46907931 -0.32364234 -0.24958256 - Fermi Energy [eV] : -6.791487 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016377 -0.0000016377 - Core density on regular grids: 7.9999993838 -0.0000006162 - Total charge density on r-space grids: -0.0000022540 - Total charge density g-space grids: -0.0000022540 - - - Core Hamiltonian energy: 12.8307317937 - Hartree energy: 17.9676858427 - Exchange-correlation energy: -4.1299656349 - Coulomb (electron-electron) energy: 17.5615800965 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.031531 0.267122 -0.132556 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.078185 0.695978 -0.335406 - 1 1 gth_ppl 0.014505 -0.135412 0.063444 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.014183 0.133420 -0.062218 - 1 1 core_overlap 0.000000 0.000001 -0.000000 - 1 1 rho_core -0.169673 1.406250 -0.704352 - 1 1 rho_elec 0.282756 -2.358335 1.180918 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total 0.003689 0.009023 0.009829 - - 2 2 overlap -0.051656 -0.221714 -0.086333 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.150240 -0.598518 -0.260352 - 2 2 gth_ppl 0.027970 0.114997 0.047751 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.028888 -0.114920 -0.050073 - 2 2 core_overlap -0.000000 -0.000001 -0.000000 - 2 2 rho_core -0.024424 -0.085784 -0.038987 - 2 2 rho_elec 0.223233 0.897289 0.385161 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.004006 -0.008651 -0.002833 - - 3 2 overlap 0.083188 -0.045408 0.218888 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.228425 -0.097459 0.595759 - 3 2 gth_ppl -0.042475 0.020416 -0.111195 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.043072 -0.018500 0.112291 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.027412 -0.008670 0.073525 - 3 2 rho_elec -0.341786 0.150839 -0.892328 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total -0.002164 0.001218 -0.003060 - - Sum of total -0.002482 0.001589 0.003936 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164438492138260 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00400623 0.00865120 0.00283278 - 3 2 H 0.00216433 -0.00121762 0.00306036 - SUM OF ATOMIC FORCES 0.00617056 0.00743358 0.00589315 0.01131650 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000017606 -0.0000017606 - Core density on regular grids: 7.9999994648 -0.0000005352 - Total charge density on r-space grids: -0.0000022958 - Total charge density g-space grids: -0.0000022958 - - - Core Hamiltonian energy: 12.7869103872 - Hartree energy: 18.0037738030 - Exchange-correlation energy: -4.1206726695 - Coulomb (electron-electron) energy: 17.5092010776 - Maximum deviation from MO S-orthonormality 0.4441E-15 - Minimum/Maximum MO magnitude 0.8584E+00 0.1588E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.11385974 -17.1628789790 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000017136 -0.0000017136 - Core density on regular grids: 7.9999994648 -0.0000005352 - Total charge density on r-space grids: -0.0000022488 - Total charge density g-space grids: -0.0000022488 - - - Core Hamiltonian energy: 12.8776867496 - Hartree energy: 17.9686645952 - Exchange-correlation energy: -4.1275290785 - Coulomb (electron-electron) energy: 17.5470045269 - Maximum deviation from MO S-orthonormality 0.1998E-14 - Minimum/Maximum MO magnitude 0.8631E+00 0.1576E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.01604405 -17.1140682334 4.88E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016486 -0.0000016486 - Core density on regular grids: 7.9999994648 -0.0000005352 - Total charge density on r-space grids: -0.0000021839 - Total charge density g-space grids: -0.0000021839 - - - Core Hamiltonian energy: 12.8106467858 - Hartree energy: 17.9842185595 - Exchange-correlation energy: -4.1255516555 - Coulomb (electron-electron) energy: 17.5346639439 - Maximum deviation from MO S-orthonormality 0.1887E-14 - Minimum/Maximum MO magnitude 0.8568E+00 0.1573E+01 - 3 Pulay/Diag. 0.50E+00 0.6 0.01257779 -17.1635768100 -4.95E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016515 -0.0000016515 - Core density on regular grids: 7.9999994648 -0.0000005352 - Total charge density on r-space grids: -0.0000021868 - Total charge density g-space grids: -0.0000021868 - - - Core Hamiltonian energy: 12.8472270735 - Hartree energy: 17.9724036528 - Exchange-correlation energy: -4.1277975682 - Coulomb (electron-electron) energy: 17.5476028309 - Maximum deviation from MO S-orthonormality 0.1221E-14 - Minimum/Maximum MO magnitude 0.8603E+00 0.1571E+01 - 4 Pulay/Diag. 0.50E+00 0.6 0.00646939 -17.1410573416 2.25E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016527 -0.0000016527 - Core density on regular grids: 7.9999994648 -0.0000005352 - Total charge density on r-space grids: -0.0000021879 - Total charge density g-space grids: -0.0000021879 - - - Core Hamiltonian energy: 12.8214623593 - Hartree energy: 17.9730491323 - Exchange-correlation energy: -4.1277379053 - Coulomb (electron-electron) energy: 17.5474106417 - Maximum deviation from MO S-orthonormality 0.1665E-14 - Minimum/Maximum MO magnitude 0.8579E+00 0.1571E+01 - 5 Pulay/Diag. 0.50E+00 0.6 0.00055978 -17.1661169134 -2.51E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016527 -0.0000016527 - Core density on regular grids: 7.9999994648 -0.0000005352 - Total charge density on r-space grids: -0.0000021879 - Total charge density g-space grids: -0.0000021879 - - - Core Hamiltonian energy: 12.8226008804 - Hartree energy: 17.9732341977 - Exchange-correlation energy: -4.1277497812 - Coulomb (electron-electron) energy: 17.5476565609 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00014433 -17.1648052030 1.31E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016527 -0.0000016527 - Core density on regular grids: 7.9999994648 -0.0000005352 - Total charge density on r-space grids: -0.0000021880 - Total charge density g-space grids: -0.0000021880 - - - Core Hamiltonian energy: 12.8228057759 - Hartree energy: 17.9732826794 - Exchange-correlation energy: -4.1277514200 - Coulomb (electron-electron) energy: 17.5477839399 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 7 Pulay/Diag. 0.50E+00 0.6 0.00004555 -17.1645534645 2.52E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016528 -0.0000016528 - Core density on regular grids: 7.9999994648 -0.0000005352 - Total charge density on r-space grids: -0.0000021880 - Total charge density g-space grids: -0.0000021880 - - - Core Hamiltonian energy: 12.8228279415 - Hartree energy: 17.9732927335 - Exchange-correlation energy: -4.1277520661 - Coulomb (electron-electron) energy: 17.5478608598 - Maximum deviation from MO S-orthonormality 0.1665E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 8 Pulay/Diag. 0.50E+00 0.6 0.00002064 -17.1645218909 3.16E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016528 -0.0000016528 - Core density on regular grids: 7.9999994648 -0.0000005352 - Total charge density on r-space grids: -0.0000021880 - Total charge density g-space grids: -0.0000021880 - - - Core Hamiltonian energy: 12.8228249798 - Hartree energy: 17.9733033929 - Exchange-correlation energy: -4.1277505715 - Coulomb (electron-electron) energy: 17.5479104606 - Maximum deviation from MO S-orthonormality 0.3331E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 9 Pulay/Diag. 0.50E+00 0.6 0.00001152 -17.1645126986 9.19E-06 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016528 -0.0000016528 - Core density on regular grids: 7.9999994648 -0.0000005352 - Total charge density on r-space grids: -0.0000021880 - Total charge density g-space grids: -0.0000021880 - - - Core Hamiltonian energy: 12.8228301364 - Hartree energy: 17.9732961617 - Exchange-correlation energy: -4.1277512992 - Coulomb (electron-electron) energy: 17.5479343370 - Maximum deviation from MO S-orthonormality 0.6137E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 10 Pulay/Diag. 0.50E+00 0.6 0.00000553 -17.1645155009 -2.80E-06 - - *** SCF run converged in 10 steps *** - - - Electronic density on regular grids: -8.0000016528 -0.0000016528 - Core density on regular grids: 7.9999994648 -0.0000005352 - Total charge density on r-space grids: -0.0000021880 - Total charge density g-space grids: -0.0000021880 - - Overlap energy of the core charge distribution: 0.00000004613078 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82283013639048 - Hartree energy: 17.97329616166833 - Exchange-correlation energy: -4.12775129917326 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54793433698621 - - Total energy: -17.16451550089851 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_5.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626005 -0.626005 - 2 H 2 0.686842 0.313158 - 3 H 2 0.687154 0.312846 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67594653690254 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476552 -0.476552 - 2 H 2 0.762470 0.237530 - 3 H 2 0.760978 0.239022 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700083 - 2 H 0.350380 - 3 H 0.349701 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.24413075 Y= 1.91933998 Z= -0.98669637 Total= 2.17187374 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90601720 -0.46830168 -0.32349520 -0.24937417 - Fermi Energy [eV] : -6.785816 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016528 -0.0000016528 - Core density on regular grids: 7.9999994648 -0.0000005352 - Total charge density on r-space grids: -0.0000021880 - Total charge density g-space grids: -0.0000021880 - - - Core Hamiltonian energy: 12.8228124306 - Hartree energy: 17.9733070551 - Exchange-correlation energy: -4.1277492411 - Coulomb (electron-electron) energy: 17.5479427014 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.033310 0.264648 -0.133830 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.085315 0.684739 -0.344132 - 1 1 gth_ppl 0.016325 -0.132224 0.066044 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.016025 0.130021 -0.064854 - 1 1 core_overlap -0.000000 0.000001 -0.000000 - 1 1 rho_core -0.177668 1.400648 -0.709011 - 1 1 rho_elec 0.296501 -2.345799 1.188982 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total 0.000508 0.002034 0.003198 - - 2 2 overlap -0.050442 -0.218972 -0.085740 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.145639 -0.586202 -0.256298 - 2 2 gth_ppl 0.026815 0.111547 0.046499 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.027651 -0.111316 -0.048639 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.021704 -0.074973 -0.034591 - 2 2 rho_elec 0.216549 0.879601 0.379484 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.002072 -0.000315 0.000715 - - 3 2 overlap 0.083751 -0.045676 0.219569 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.230954 -0.098537 0.600431 - 3 2 gth_ppl -0.043140 0.020678 -0.112543 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.043676 -0.018705 0.113493 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.029144 -0.009751 0.077844 - 3 2 rho_elec -0.345285 0.152354 -0.898533 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total -0.000899 0.000362 0.000262 - - Sum of total -0.002464 0.002080 0.004175 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164520255195118 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00207248 0.00031535 -0.00071495 - 3 2 H 0.00089906 -0.00036198 -0.00026202 - SUM OF ATOMIC FORCES 0.00297154 -0.00004663 -0.00097697 0.00312837 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016650 -0.0000016650 - Core density on regular grids: 7.9999994631 -0.0000005369 - Total charge density on r-space grids: -0.0000022018 - Total charge density g-space grids: -0.0000022018 - - - Core Hamiltonian energy: 12.8141937124 - Hartree energy: 17.9805026159 - Exchange-correlation energy: -4.1262988994 - Coulomb (electron-electron) energy: 17.5401244401 - Maximum deviation from MO S-orthonormality 0.7772E-15 - Minimum/Maximum MO magnitude 0.8577E+00 0.1567E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.01348138 -17.1644930707 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016602 -0.0000016602 - Core density on regular grids: 7.9999994631 -0.0000005369 - Total charge density on r-space grids: -0.0000021971 - Total charge density g-space grids: -0.0000021971 - - - Core Hamiltonian energy: 12.8364374330 - Hartree energy: 17.9719395598 - Exchange-correlation energy: -4.1278994952 - Coulomb (electron-electron) energy: 17.5489452610 - Maximum deviation from MO S-orthonormality 0.1887E-14 - Minimum/Maximum MO magnitude 0.8593E+00 0.1572E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00343047 -17.1524130021 1.21E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016521 -0.0000016521 - Core density on regular grids: 7.9999994631 -0.0000005369 - Total charge density on r-space grids: -0.0000021889 - Total charge density g-space grids: -0.0000021889 - - - Core Hamiltonian energy: 12.8198136506 - Hartree energy: 17.9737983154 - Exchange-correlation energy: -4.1276536206 - Coulomb (electron-electron) energy: 17.5473138937 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8577E+00 0.1572E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00162718 -17.1669321542 -1.45E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016522 -0.0000016522 - Core density on regular grids: 7.9999994631 -0.0000005369 - Total charge density on r-space grids: -0.0000021891 - Total charge density g-space grids: -0.0000021891 - - - Core Hamiltonian energy: 12.8247040007 - Hartree energy: 17.9730441049 - Exchange-correlation energy: -4.1278117304 - Coulomb (electron-electron) energy: 17.5482472091 - Maximum deviation from MO S-orthonormality 0.3997E-14 - Minimum/Maximum MO magnitude 0.8582E+00 0.1571E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00057456 -17.1629541245 3.98E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016523 -0.0000016523 - Core density on regular grids: 7.9999994631 -0.0000005369 - Total charge density on r-space grids: -0.0000021892 - Total charge density g-space grids: -0.0000021892 - - - Core Hamiltonian energy: 12.8229311676 - Hartree energy: 17.9730991542 - Exchange-correlation energy: -4.1278107008 - Coulomb (electron-electron) energy: 17.5482602496 - Maximum deviation from MO S-orthonormality 0.1110E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 5 Pulay/Diag. 0.50E+00 0.5 0.00006024 -17.1646708787 -1.72E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016523 -0.0000016523 - Core density on regular grids: 7.9999994631 -0.0000005369 - Total charge density on r-space grids: -0.0000021892 - Total charge density g-space grids: -0.0000021892 - - - Core Hamiltonian energy: 12.8230201853 - Hartree energy: 17.9731247582 - Exchange-correlation energy: -4.1278137069 - Coulomb (electron-electron) energy: 17.5483008536 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00001973 -17.1645592630 1.12E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016523 -0.0000016523 - Core density on regular grids: 7.9999994631 -0.0000005369 - Total charge density on r-space grids: -0.0000021892 - Total charge density g-space grids: -0.0000021892 - - - Core Hamiltonian energy: 12.8230480605 - Hartree energy: 17.9731326524 - Exchange-correlation energy: -4.1278147936 - Coulomb (electron-electron) energy: 17.5483237221 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 7 Pulay/Diag. 0.50E+00 0.6 0.00000659 -17.1645245804 3.47E-05 - - *** SCF run converged in 7 steps *** - - - Electronic density on regular grids: -8.0000016523 -0.0000016523 - Core density on regular grids: 7.9999994631 -0.0000005369 - Total charge density on r-space grids: -0.0000021892 - Total charge density g-space grids: -0.0000021892 - - Overlap energy of the core charge distribution: 0.00000004627194 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82304806049630 - Hartree energy: 17.97313265238696 - Exchange-correlation energy: -4.12781479359996 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54832372210602 - - Total energy: -17.16452458035960 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_5.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626003 -0.626003 - 2 H 2 0.686831 0.313169 - 3 H 2 0.687166 0.312834 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67624142248591 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476510 -0.476510 - 2 H 2 0.762572 0.237428 - 3 H 2 0.760918 0.239082 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700119 - 2 H 0.350432 - 3 H 0.349685 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.24402878 Y= 1.91914914 Z= -0.98699774 Total= 2.17183056 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90604921 -0.46832668 -0.32350127 -0.24938214 - Fermi Energy [eV] : -6.786033 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016523 -0.0000016523 - Core density on regular grids: 7.9999994631 -0.0000005369 - Total charge density on r-space grids: -0.0000021892 - Total charge density g-space grids: -0.0000021892 - - - Core Hamiltonian energy: 12.8230517164 - Hartree energy: 17.9731344677 - Exchange-correlation energy: -4.1278160195 - Coulomb (electron-electron) energy: 17.5483547238 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.033257 0.264722 -0.133792 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.085104 0.685072 -0.343872 - 1 1 gth_ppl 0.016271 -0.132318 0.065967 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.015971 0.130121 -0.064776 - 1 1 core_overlap -0.000000 0.000001 -0.000000 - 1 1 rho_core -0.177430 1.400811 -0.708871 - 1 1 rho_elec 0.296091 -2.346173 1.188740 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total 0.000601 0.002236 0.003395 - - 2 2 overlap -0.050478 -0.219054 -0.085758 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.145774 -0.586567 -0.256419 - 2 2 gth_ppl 0.026849 0.111648 0.046536 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.027688 -0.111422 -0.048681 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.021783 -0.075285 -0.034718 - 2 2 rho_elec 0.216745 0.880125 0.379653 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.002128 -0.000555 0.000612 - - 3 2 overlap 0.083735 -0.045668 0.219550 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.230878 -0.098505 0.600291 - 3 2 gth_ppl -0.043120 0.020670 -0.112502 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.043658 -0.018699 0.113457 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.029091 -0.009718 0.077714 - 3 2 rho_elec -0.345180 0.152308 -0.898347 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total -0.000937 0.000388 0.000163 - - Sum of total -0.002464 0.002069 0.004170 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164520335011893 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00212825 0.00055528 -0.00061219 - 3 2 H 0.00093731 -0.00038788 -0.00016304 - SUM OF ATOMIC FORCES 0.00306556 0.00016740 -0.00077524 0.00316650 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016278 -0.0000016278 - Core density on regular grids: 7.9999994624 -0.0000005376 - Total charge density on r-space grids: -0.0000021654 - Total charge density g-space grids: -0.0000021654 - - - Core Hamiltonian energy: 12.8342012105 - Hartree energy: 17.9640651115 - Exchange-correlation energy: -4.1298086507 - Coulomb (electron-electron) energy: 17.5591345597 - Maximum deviation from MO S-orthonormality 0.4441E-15 - Minimum/Maximum MO magnitude 0.8581E+00 0.1583E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.02624365 -17.1644328282 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016380 -0.0000016380 - Core density on regular grids: 7.9999994624 -0.0000005376 - Total charge density on r-space grids: -0.0000021757 - Total charge density g-space grids: -0.0000021757 - - - Core Hamiltonian energy: 12.8069508835 - Hartree energy: 17.9744400135 - Exchange-correlation energy: -4.1278177332 - Coulomb (electron-electron) energy: 17.5482065371 - Maximum deviation from MO S-orthonormality 0.1110E-14 - Minimum/Maximum MO magnitude 0.8565E+00 0.1570E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00441880 -17.1793173358 -1.49E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016529 -0.0000016529 - Core density on regular grids: 7.9999994624 -0.0000005376 - Total charge density on r-space grids: -0.0000021906 - Total charge density g-space grids: -0.0000021906 - - - Core Hamiltonian energy: 12.8268969161 - Hartree energy: 17.9710488364 - Exchange-correlation energy: -4.1282681068 - Coulomb (electron-electron) energy: 17.5510770746 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8584E+00 0.1571E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00289721 -17.1632128539 1.61E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016525 -0.0000016525 - Core density on regular grids: 7.9999994624 -0.0000005376 - Total charge density on r-space grids: -0.0000021901 - Total charge density g-space grids: -0.0000021901 - - - Core Hamiltonian energy: 12.8184719461 - Hartree energy: 17.9732632809 - Exchange-correlation energy: -4.1278395713 - Coulomb (electron-electron) energy: 17.5485934527 - Maximum deviation from MO S-orthonormality 0.1665E-14 - Minimum/Maximum MO magnitude 0.8576E+00 0.1572E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00134755 -17.1689948440 -5.78E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016522 -0.0000016522 - Core density on regular grids: 7.9999994624 -0.0000005376 - Total charge density on r-space grids: -0.0000021898 - Total charge density g-space grids: -0.0000021898 - - - Core Hamiltonian energy: 12.8233784158 - Hartree energy: 17.9731414358 - Exchange-correlation energy: -4.1278465393 - Coulomb (electron-electron) energy: 17.5486086704 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 5 Pulay/Diag. 0.50E+00 0.5 0.00011930 -17.1642171873 4.78E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016522 -0.0000016522 - Core density on regular grids: 7.9999994624 -0.0000005376 - Total charge density on r-space grids: -0.0000021898 - Total charge density g-space grids: -0.0000021898 - - - Core Hamiltonian energy: 12.8231645994 - Hartree energy: 17.9731024983 - Exchange-correlation energy: -4.1278401992 - Coulomb (electron-electron) energy: 17.5485443036 - Maximum deviation from MO S-orthonormality 0.8882E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00003163 -17.1644636011 -2.46E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016522 -0.0000016522 - Core density on regular grids: 7.9999994624 -0.0000005376 - Total charge density on r-space grids: -0.0000021898 - Total charge density g-space grids: -0.0000021898 - - - Core Hamiltonian energy: 12.8231212273 - Hartree energy: 17.9730913054 - Exchange-correlation energy: -4.1278375052 - Coulomb (electron-electron) energy: 17.5485109903 - Maximum deviation from MO S-orthonormality 0.2442E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 7 Pulay/Diag. 0.50E+00 0.6 0.00000934 -17.1645154722 -5.19E-05 - - *** SCF run converged in 7 steps *** - - - Electronic density on regular grids: -8.0000016522 -0.0000016522 - Core density on regular grids: 7.9999994624 -0.0000005376 - Total charge density on r-space grids: -0.0000021898 - Total charge density g-space grids: -0.0000021898 - - Overlap energy of the core charge distribution: 0.00000004631378 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82312122727549 - Hartree energy: 17.97309130540073 - Exchange-correlation energy: -4.12783750524086 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54851099034718 - - Total energy: -17.16451547216570 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_5.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.625992 -0.625992 - 2 H 2 0.686838 0.313162 - 3 H 2 0.687170 0.312830 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67632010049977 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476494 -0.476494 - 2 H 2 0.762608 0.237392 - 3 H 2 0.760898 0.239102 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700118 - 2 H 0.350432 - 3 H 0.349684 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.24402327 Y= 1.91903031 Z= -0.98713030 Total= 2.17178519 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90604965 -0.46832521 -0.32349392 -0.24937535 - Fermi Energy [eV] : -6.785848 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016522 -0.0000016522 - Core density on regular grids: 7.9999994624 -0.0000005376 - Total charge density on r-space grids: -0.0000021898 - Total charge density g-space grids: -0.0000021898 - - - Core Hamiltonian energy: 12.8231160823 - Hartree energy: 17.9730881587 - Exchange-correlation energy: -4.1278340711 - Coulomb (electron-electron) energy: 17.5484655215 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.033240 0.264742 -0.133777 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.085040 0.685170 -0.343792 - 1 1 gth_ppl 0.016255 -0.132345 0.065944 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.015955 0.130149 -0.064754 - 1 1 core_overlap -0.000000 0.000001 -0.000000 - 1 1 rho_core -0.177365 1.400860 -0.708839 - 1 1 rho_elec 0.295976 -2.346281 1.188675 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total 0.000630 0.002295 0.003456 - - 2 2 overlap -0.050488 -0.219076 -0.085762 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.145815 -0.586673 -0.256456 - 2 2 gth_ppl 0.026859 0.111678 0.046546 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.027698 -0.111452 -0.048693 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.021807 -0.075379 -0.034758 - 2 2 rho_elec 0.216804 0.880277 0.379705 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.002144 -0.000626 0.000582 - - 3 2 overlap 0.083728 -0.045666 0.219539 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.230855 -0.098497 0.600248 - 3 2 gth_ppl -0.043114 0.020668 -0.112490 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.043653 -0.018697 0.113447 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.029075 -0.009711 0.077675 - 3 2 rho_elec -0.345147 0.152299 -0.898289 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total -0.000950 0.000396 0.000130 - - Sum of total -0.002464 0.002065 0.004169 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164520329800343 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00214448 0.00062598 -0.00058233 - 3 2 H 0.00094997 -0.00039598 -0.00013021 - SUM OF ATOMIC FORCES 0.00309445 0.00023000 -0.00071253 0.00318374 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - ******************************************************************************* - *** BRENT - NUMBER OF ENERGY EVALUATIONS : 5 *** - ******************************************************************************* - - -------- Informations at step = 5 ------------ - Optimization Method = SD - Total Energy = -17.1645203350 - Real energy change = -0.0000637735 - Decrease in energy = YES - Used time = 59.703 - - Convergence check : - Max. step size = 0.0129135089 - Conv. limit for step size = 0.0010000000 - Convergence in step size = NO - RMS step size = 0.0054077748 - Conv. limit for RMS step = 0.0010000000 - Convergence in RMS step = NO - Max. gradient = 0.0061936998 - Conv. limit for gradients = 0.0010000000 - Conv. for gradients = NO - RMS gradient = 0.0025937283 - Conv. limit for RMS grad. = 0.0010000000 - Conv. for gradients = NO - --------------------------------------------------- - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016603 -0.0000016603 - Core density on regular grids: 7.9999994631 -0.0000005369 - Total charge density on r-space grids: -0.0000021972 - Total charge density g-space grids: -0.0000021972 - - - Core Hamiltonian energy: 12.8195436753 - Hartree energy: 17.9760156030 - Exchange-correlation energy: -4.1271797906 - Coulomb (electron-electron) energy: 17.5449027049 - Maximum deviation from MO S-orthonormality 0.2220E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1569E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00850269 -17.1645110119 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016569 -0.0000016569 - Core density on regular grids: 7.9999994631 -0.0000005369 - Total charge density on r-space grids: -0.0000021938 - Total charge density g-space grids: -0.0000021938 - - - Core Hamiltonian energy: 12.8282427513 - Hartree energy: 17.9726914970 - Exchange-correlation energy: -4.1278191015 - Coulomb (electron-electron) energy: 17.5484166115 - Maximum deviation from MO S-orthonormality 0.1887E-14 - Minimum/Maximum MO magnitude 0.8585E+00 0.1572E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00140920 -17.1597753529 4.74E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016521 -0.0000016521 - Core density on regular grids: 7.9999994631 -0.0000005369 - Total charge density on r-space grids: -0.0000021889 - Total charge density g-space grids: -0.0000021889 - - - Core Hamiltonian energy: 12.8218442819 - Hartree energy: 17.9738099117 - Exchange-correlation energy: -4.1276734543 - Coulomb (electron-electron) energy: 17.5474890474 - Maximum deviation from MO S-orthonormality 0.8882E-15 - Minimum/Maximum MO magnitude 0.8579E+00 0.1572E+01 - 3 Pulay/Diag. 0.50E+00 0.6 0.00093286 -17.1649097603 -5.13E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016522 -0.0000016522 - Core density on regular grids: 7.9999994631 -0.0000005369 - Total charge density on r-space grids: -0.0000021891 - Total charge density g-space grids: -0.0000021891 - - - Core Hamiltonian energy: 12.8245891697 - Hartree energy: 17.9730766350 - Exchange-correlation energy: -4.1278156665 - Coulomb (electron-electron) energy: 17.5483121708 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8581E+00 0.1571E+01 - 4 Pulay/Diag. 0.50E+00 0.6 0.00044059 -17.1630403614 1.87E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016523 -0.0000016523 - Core density on regular grids: 7.9999994631 -0.0000005369 - Total charge density on r-space grids: -0.0000021892 - Total charge density g-space grids: -0.0000021892 - - - Core Hamiltonian energy: 12.8229647528 - Hartree energy: 17.9731166622 - Exchange-correlation energy: -4.1278131507 - Coulomb (electron-electron) energy: 17.5483072273 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 5 Pulay/Diag. 0.50E+00 0.6 0.00003873 -17.1646222353 -1.58E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016523 -0.0000016523 - Core density on regular grids: 7.9999994631 -0.0000005369 - Total charge density on r-space grids: -0.0000021892 - Total charge density g-space grids: -0.0000021892 - - - Core Hamiltonian energy: 12.8230340821 - Hartree energy: 17.9731302611 - Exchange-correlation energy: -4.1278147103 - Coulomb (electron-electron) energy: 17.5483276617 - Maximum deviation from MO S-orthonormality 0.2665E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00001087 -17.1645408668 8.14E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016523 -0.0000016523 - Core density on regular grids: 7.9999994631 -0.0000005369 - Total charge density on r-space grids: -0.0000021892 - Total charge density g-space grids: -0.0000021892 - - - Core Hamiltonian energy: 12.8230490690 - Hartree energy: 17.9731340868 - Exchange-correlation energy: -4.1278152036 - Coulomb (electron-electron) energy: 17.5483382818 - Maximum deviation from MO S-orthonormality 0.2887E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 7 Pulay/Diag. 0.50E+00 0.6 0.00000355 -17.1645225474 1.83E-05 - - *** SCF run converged in 7 steps *** - - - Electronic density on regular grids: -8.0000016523 -0.0000016523 - Core density on regular grids: 7.9999994631 -0.0000005369 - Total charge density on r-space grids: -0.0000021892 - Total charge density g-space grids: -0.0000021892 - - Overlap energy of the core charge distribution: 0.00000004627194 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82304906897857 - Hartree energy: 17.97313408682493 - Exchange-correlation energy: -4.12781520358118 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54833828178947 - - Total energy: -17.16452254742056 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_5.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626001 -0.626001 - 2 H 2 0.686833 0.313167 - 3 H 2 0.687166 0.312834 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67624016625997 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476509 -0.476509 - 2 H 2 0.762573 0.237427 - 3 H 2 0.760917 0.239083 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700117 - 2 H 0.350430 - 3 H 0.349685 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.24403216 Y= 1.91913944 Z= -0.98700269 Total= 2.17182462 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90604743 -0.46832492 -0.32349945 -0.24938033 - Fermi Energy [eV] : -6.785984 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016523 -0.0000016523 - Core density on regular grids: 7.9999994631 -0.0000005369 - Total charge density on r-space grids: -0.0000021892 - Total charge density g-space grids: -0.0000021892 - - - Core Hamiltonian energy: 12.8230508068 - Hartree energy: 17.9731351181 - Exchange-correlation energy: -4.1278157603 - Coulomb (electron-electron) energy: 17.5483530344 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.033257 0.264722 -0.133791 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.085103 0.685072 -0.343871 - 1 1 gth_ppl 0.016271 -0.132318 0.065967 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.015971 0.130121 -0.064776 - 1 1 core_overlap -0.000000 0.000001 -0.000000 - 1 1 rho_core -0.177430 1.400811 -0.708873 - 1 1 rho_elec 0.296092 -2.346172 1.188741 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total 0.000602 0.002236 0.003396 - - 2 2 overlap -0.050478 -0.219054 -0.085757 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.145775 -0.586567 -0.256419 - 2 2 gth_ppl 0.026849 0.111648 0.046536 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.027687 -0.111422 -0.048681 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.021783 -0.075285 -0.034719 - 2 2 rho_elec 0.216745 0.880124 0.379653 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.002128 -0.000555 0.000612 - - 3 2 overlap 0.083734 -0.045668 0.219549 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.230878 -0.098505 0.600291 - 3 2 gth_ppl -0.043120 0.020670 -0.112502 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.043658 -0.018699 0.113457 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.029091 -0.009718 0.077714 - 3 2 rho_elec -0.345179 0.152309 -0.898346 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total -0.000938 0.000388 0.000162 - - Sum of total -0.002464 0.002069 0.004170 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164520335018658 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00212820 0.00055519 -0.00061230 - 3 2 H 0.00093756 -0.00038795 -0.00016241 - SUM OF ATOMIC FORCES 0.00306575 0.00016724 -0.00077471 0.00316654 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - -------------------------- - OPTIMIZATION STEP: 6 - -------------------------- - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016516 -0.0000016516 - Core density on regular grids: 7.9999994631 -0.0000005369 - Total charge density on r-space grids: -0.0000021885 - Total charge density g-space grids: -0.0000021885 - - - Core Hamiltonian energy: 12.8233713389 - Hartree energy: 17.9728738463 - Exchange-correlation energy: -4.1278749470 - Coulomb (electron-electron) energy: 17.5486784145 - Maximum deviation from MO S-orthonormality 0.4441E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1572E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00073396 -17.1645202614 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016519 -0.0000016519 - Core density on regular grids: 7.9999994631 -0.0000005369 - Total charge density on r-space grids: -0.0000021888 - Total charge density g-space grids: -0.0000021888 - - - Core Hamiltonian energy: 12.8225544555 - Hartree energy: 17.9731850210 - Exchange-correlation energy: -4.1278145504 - Coulomb (electron-electron) energy: 17.5483437984 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00012615 -17.1649655735 -4.45E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016524 -0.0000016524 - Core density on regular grids: 7.9999994631 -0.0000005369 - Total charge density on r-space grids: -0.0000021892 - Total charge density g-space grids: -0.0000021892 - - - Core Hamiltonian energy: 12.8231672749 - Hartree energy: 17.9730821626 - Exchange-correlation energy: -4.1278273424 - Coulomb (electron-electron) energy: 17.5484233371 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00006467 -17.1644684046 4.97E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016523 -0.0000016523 - Core density on regular grids: 7.9999994631 -0.0000005369 - Total charge density on r-space grids: -0.0000021892 - Total charge density g-space grids: -0.0000021892 - - - Core Hamiltonian energy: 12.8229265740 - Hartree energy: 17.9731402329 - Exchange-correlation energy: -4.1278158044 - Coulomb (electron-electron) energy: 17.5483563836 - Maximum deviation from MO S-orthonormality 0.1221E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 4 Pulay/Diag. 0.50E+00 0.6 0.00003298 -17.1646394972 -1.71E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016523 -0.0000016523 - Core density on regular grids: 7.9999994631 -0.0000005369 - Total charge density on r-space grids: -0.0000021892 - Total charge density g-space grids: -0.0000021892 - - - Core Hamiltonian energy: 12.8230563847 - Hartree energy: 17.9731374989 - Exchange-correlation energy: -4.1278158500 - Coulomb (electron-electron) energy: 17.5483558426 - Maximum deviation from MO S-orthonormality 0.1998E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 5 Pulay/Diag. 0.50E+00 0.6 0.00000246 -17.1645124660 1.27E-04 - - *** SCF run converged in 5 steps *** - - - Electronic density on regular grids: -8.0000016523 -0.0000016523 - Core density on regular grids: 7.9999994631 -0.0000005369 - Total charge density on r-space grids: -0.0000021892 - Total charge density g-space grids: -0.0000021892 - - Overlap energy of the core charge distribution: 0.00000004627194 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82305638473241 - Hartree energy: 17.97313749892099 - Exchange-correlation energy: -4.12781585004604 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54835584262116 - - Total energy: -17.16451246603554 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_6.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.625999 -0.625999 - 2 H 2 0.686835 0.313165 - 3 H 2 0.687166 0.312834 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67624115437917 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476509 -0.476509 - 2 H 2 0.762575 0.237425 - 3 H 2 0.760917 0.239083 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700114 - 2 H 0.350425 - 3 H 0.349687 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.24403944 Y= 1.91912252 Z= -0.98701683 Total= 2.17181692 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90604530 -0.46832280 -0.32349724 -0.24937815 - Fermi Energy [eV] : -6.785924 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164512466035539 - - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016479 -0.0000016479 - Core density on regular grids: 7.9999994033 -0.0000005967 - Total charge density on r-space grids: -0.0000022446 - Total charge density g-space grids: -0.0000022446 - - - Core Hamiltonian energy: 12.8230446009 - Hartree energy: 17.9730689285 - Exchange-correlation energy: -4.1277678798 - Coulomb (electron-electron) energy: 17.5479919713 - Maximum deviation from MO S-orthonormality 0.7772E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00881078 -17.1645448502 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016472 -0.0000016472 - Core density on regular grids: 7.9999994033 -0.0000005967 - Total charge density on r-space grids: -0.0000022439 - Total charge density g-space grids: -0.0000022439 - - - Core Hamiltonian energy: 12.8221403148 - Hartree energy: 17.9734134386 - Exchange-correlation energy: -4.1277028216 - Coulomb (electron-electron) energy: 17.5476425323 - Maximum deviation from MO S-orthonormality 0.6661E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00013230 -17.1650395681 -4.95E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016470 -0.0000016470 - Core density on regular grids: 7.9999994033 -0.0000005967 - Total charge density on r-space grids: -0.0000022436 - Total charge density g-space grids: -0.0000022436 - - - Core Hamiltonian energy: 12.8227699690 - Hartree energy: 17.9730730770 - Exchange-correlation energy: -4.1277591731 - Coulomb (electron-electron) energy: 17.5479785994 - Maximum deviation from MO S-orthonormality 0.1998E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00018442 -17.1648066269 2.33E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016469 -0.0000016469 - Core density on regular grids: 7.9999994033 -0.0000005967 - Total charge density on r-space grids: -0.0000022436 - Total charge density g-space grids: -0.0000022436 - - - Core Hamiltonian energy: 12.8219938163 - Hartree energy: 17.9734144272 - Exchange-correlation energy: -4.1276976183 - Coulomb (electron-electron) energy: 17.5476283925 - Maximum deviation from MO S-orthonormality 0.2665E-14 - Minimum/Maximum MO magnitude 0.8579E+00 0.1571E+01 - 4 Pulay/Diag. 0.50E+00 0.6 0.00015167 -17.1651798746 -3.73E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016469 -0.0000016469 - Core density on regular grids: 7.9999994033 -0.0000005967 - Total charge density on r-space grids: -0.0000022436 - Total charge density g-space grids: -0.0000022436 - - - Core Hamiltonian energy: 12.8227088133 - Hartree energy: 17.9733878940 - Exchange-correlation energy: -4.1277018865 - Coulomb (electron-electron) energy: 17.5476517667 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 5 Pulay/Diag. 0.50E+00 0.6 0.00001196 -17.1644956790 6.84E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016469 -0.0000016469 - Core density on regular grids: 7.9999994033 -0.0000005967 - Total charge density on r-space grids: -0.0000022436 - Total charge density g-space grids: -0.0000022436 - - - Core Hamiltonian energy: 12.8226548139 - Hartree energy: 17.9733875807 - Exchange-correlation energy: -4.1277016601 - Coulomb (electron-electron) energy: 17.5476498438 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00000064 -17.1645497653 -5.41E-05 - - *** SCF run converged in 6 steps *** - - - Electronic density on regular grids: -8.0000016469 -0.0000016469 - Core density on regular grids: 7.9999994033 -0.0000005967 - Total charge density on r-space grids: -0.0000022436 - Total charge density g-space grids: -0.0000022436 - - Overlap energy of the core charge distribution: 0.00000004605680 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82265481394950 - Hartree energy: 17.97338758072942 - Exchange-correlation energy: -4.12770166007680 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54764984379061 - - Total energy: -17.16454976525591 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_6.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626060 -0.626060 - 2 H 2 0.686803 0.313197 - 3 H 2 0.687137 0.312863 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67578134375021 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476577 -0.476577 - 2 H 2 0.762544 0.237456 - 3 H 2 0.760879 0.239121 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700145 - 2 H 0.350443 - 3 H 0.349700 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.22939110 Y= 1.91712790 Z= -0.99391575 Total= 2.17160498 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90597287 -0.46831958 -0.32344545 -0.24936094 - Fermi Energy [eV] : -6.785456 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164549765255909 - - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016387 -0.0000016387 - Core density on regular grids: 7.9999993282 -0.0000006718 - Total charge density on r-space grids: -0.0000023105 - Total charge density g-space grids: -0.0000023105 - - - Core Hamiltonian energy: 12.8216907049 - Hartree energy: 17.9740579326 - Exchange-correlation energy: -4.1274473077 - Coulomb (electron-electron) energy: 17.5460883308 - Maximum deviation from MO S-orthonormality 0.2220E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00340909 -17.1645891705 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016390 -0.0000016390 - Core density on regular grids: 7.9999993282 -0.0000006718 - Total charge density on r-space grids: -0.0000023108 - Total charge density g-space grids: -0.0000023108 - - - Core Hamiltonian energy: 12.8221418554 - Hartree energy: 17.9738811484 - Exchange-correlation energy: -4.1274782904 - Coulomb (electron-electron) energy: 17.5462636956 - Maximum deviation from MO S-orthonormality 0.1998E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00008617 -17.1643457869 2.43E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016392 -0.0000016392 - Core density on regular grids: 7.9999993282 -0.0000006718 - Total charge density on r-space grids: -0.0000023111 - Total charge density g-space grids: -0.0000023111 - - - Core Hamiltonian energy: 12.8217693778 - Hartree energy: 17.9740639238 - Exchange-correlation energy: -4.1274451675 - Coulomb (electron-electron) energy: 17.5460752994 - Maximum deviation from MO S-orthonormality 0.3220E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 3 Pulay/Diag. 0.50E+00 0.6 0.00008119 -17.1645023662 -1.57E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016393 -0.0000016393 - Core density on regular grids: 7.9999993282 -0.0000006718 - Total charge density on r-space grids: -0.0000023111 - Total charge density g-space grids: -0.0000023111 - - - Core Hamiltonian energy: 12.8221483626 - Hartree energy: 17.9739142020 - Exchange-correlation energy: -4.1274720245 - Coulomb (electron-electron) energy: 17.5462276891 - Maximum deviation from MO S-orthonormality 0.2109E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00006542 -17.1642999602 2.02E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016393 -0.0000016393 - Core density on regular grids: 7.9999993282 -0.0000006718 - Total charge density on r-space grids: -0.0000023111 - Total charge density g-space grids: -0.0000023111 - - - Core Hamiltonian energy: 12.8218372181 - Hartree energy: 17.9739207782 - Exchange-correlation energy: -4.1274708930 - Coulomb (electron-electron) energy: 17.5462214035 - Maximum deviation from MO S-orthonormality 0.2554E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 5 Pulay/Diag. 0.50E+00 0.5 0.00000338 -17.1646033970 -3.03E-04 - - *** SCF run converged in 5 steps *** - - - Electronic density on regular grids: -8.0000016393 -0.0000016393 - Core density on regular grids: 7.9999993282 -0.0000006718 - Total charge density on r-space grids: -0.0000023111 - Total charge density g-space grids: -0.0000023111 - - Overlap energy of the core charge distribution: 0.00000004562188 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82183721810994 - Hartree energy: 17.97392077824065 - Exchange-correlation energy: -4.12747089303922 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54622140347918 - - Total energy: -17.16460339698160 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_6.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626149 -0.626149 - 2 H 2 0.686759 0.313241 - 3 H 2 0.687092 0.312908 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67482937092590 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476721 -0.476721 - 2 H 2 0.762462 0.237538 - 3 H 2 0.760817 0.239183 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700149 - 2 H 0.350440 - 3 H 0.349706 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.20569664 Y= 1.91375749 Z= -1.00506153 Total= 2.17138838 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90583987 -0.46828727 -0.32337038 -0.24933034 - Fermi Energy [eV] : -6.784624 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164603396981597 - - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016370 -0.0000016370 - Core density on regular grids: 7.9999995024 -0.0000004976 - Total charge density on r-space grids: -0.0000021346 - Total charge density g-space grids: -0.0000021346 - - - Core Hamiltonian energy: 12.8198540302 - Hartree energy: 17.9749472362 - Exchange-correlation energy: -4.1260670590 - Coulomb (electron-electron) energy: 17.5366640512 - Maximum deviation from MO S-orthonormality 0.4441E-15 - Minimum/Maximum MO magnitude 0.8581E+00 0.1571E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.06805402 -17.1641562975 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016290 -0.0000016290 - Core density on regular grids: 7.9999995024 -0.0000004976 - Total charge density on r-space grids: -0.0000021266 - Total charge density g-space grids: -0.0000021266 - - - Core Hamiltonian energy: 12.8027733628 - Hartree energy: 17.9813850090 - Exchange-correlation energy: -4.1248596286 - Coulomb (electron-electron) energy: 17.5299882719 - Maximum deviation from MO S-orthonormality 0.2220E-14 - Minimum/Maximum MO magnitude 0.8572E+00 0.1567E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00266348 -17.1735917618 -9.44E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016250 -0.0000016250 - Core density on regular grids: 7.9999995024 -0.0000004976 - Total charge density on r-space grids: -0.0000021226 - Total charge density g-space grids: -0.0000021226 - - - Core Hamiltonian energy: 12.8154053440 - Hartree energy: 17.9776865309 - Exchange-correlation energy: -4.1254547178 - Coulomb (electron-electron) energy: 17.5335112014 - Maximum deviation from MO S-orthonormality 0.1110E-14 - Minimum/Maximum MO magnitude 0.8584E+00 0.1567E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00190441 -17.1652533477 8.34E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016247 -0.0000016247 - Core density on regular grids: 7.9999995024 -0.0000004976 - Total charge density on r-space grids: -0.0000021223 - Total charge density g-space grids: -0.0000021223 - - - Core Hamiltonian energy: 12.8069743567 - Hartree energy: 17.9805823509 - Exchange-correlation energy: -4.1249210896 - Coulomb (electron-electron) energy: 17.5304635278 - Maximum deviation from MO S-orthonormality 0.8882E-15 - Minimum/Maximum MO magnitude 0.8576E+00 0.1567E+01 - 4 Pulay/Diag. 0.50E+00 0.6 0.00131803 -17.1702548869 -5.00E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016247 -0.0000016247 - Core density on regular grids: 7.9999995024 -0.0000004976 - Total charge density on r-space grids: -0.0000021223 - Total charge density g-space grids: -0.0000021223 - - - Core Hamiltonian energy: 12.8131328863 - Hartree energy: 17.9804645231 - Exchange-correlation energy: -4.1249328747 - Coulomb (electron-electron) energy: 17.5305160510 - Maximum deviation from MO S-orthonormality 0.1998E-14 - Minimum/Maximum MO magnitude 0.8582E+00 0.1567E+01 - 5 Pulay/Diag. 0.50E+00 0.6 0.00005063 -17.1642259702 6.03E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016247 -0.0000016247 - Core density on regular grids: 7.9999995024 -0.0000004976 - Total charge density on r-space grids: -0.0000021223 - Total charge density g-space grids: -0.0000021223 - - - Core Hamiltonian energy: 12.8129142781 - Hartree energy: 17.9804490709 - Exchange-correlation energy: -4.1249301265 - Coulomb (electron-electron) energy: 17.5304878507 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8582E+00 0.1567E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00000537 -17.1644572823 -2.31E-04 - - *** SCF run converged in 6 steps *** - - - Electronic density on regular grids: -8.0000016247 -0.0000016247 - Core density on regular grids: 7.9999995024 -0.0000004976 - Total charge density on r-space grids: -0.0000021223 - Total charge density g-space grids: -0.0000021223 - - Overlap energy of the core charge distribution: 0.00000004104366 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.81291427812226 - Hartree energy: 17.98044907090451 - Exchange-correlation energy: -4.12493012650098 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.53048785073104 - - Total energy: -17.16445728234539 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_6.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626391 -0.626391 - 2 H 2 0.686705 0.313295 - 3 H 2 0.686903 0.313097 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.555 -0.555 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.722 0.278 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.66381363715189 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.478385 -0.478385 - 2 H 2 0.761197 0.238803 - 3 H 2 0.760418 0.239582 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.698961 - 2 H 0.349658 - 3 H 0.349301 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.06489364 Y= 1.89012880 Z= -1.07070772 Total= 2.17329545 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90464136 -0.46739881 -0.32314022 -0.24907191 - Fermi Energy [eV] : -6.777591 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164457282345392 - - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - ******************************************************************************* - *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 4 *** - ******************************************************************************* - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016089 -0.0000016089 - Core density on regular grids: 7.9999993282 -0.0000006718 - Total charge density on r-space grids: -0.0000022808 - Total charge density g-space grids: -0.0000022808 - - - Core Hamiltonian energy: 12.8129494052 - Hartree energy: 17.9840310840 - Exchange-correlation energy: -4.1247618603 - Coulomb (electron-electron) energy: 17.5307767662 - Maximum deviation from MO S-orthonormality 0.6661E-15 - Minimum/Maximum MO magnitude 0.8540E+00 0.1563E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.23572683 -17.1606718714 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016287 -0.0000016287 - Core density on regular grids: 7.9999993282 -0.0000006718 - Total charge density on r-space grids: -0.0000023005 - Total charge density g-space grids: -0.0000023005 - - - Core Hamiltonian energy: 12.8428202119 - Hartree energy: 17.9713742829 - Exchange-correlation energy: -4.1273609712 - Coulomb (electron-electron) energy: 17.5454296329 - Maximum deviation from MO S-orthonormality 0.2665E-14 - Minimum/Maximum MO magnitude 0.8599E+00 0.1573E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00528072 -17.1460569767 1.46E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016369 -0.0000016369 - Core density on regular grids: 7.9999993282 -0.0000006718 - Total charge density on r-space grids: -0.0000023087 - Total charge density g-space grids: -0.0000023087 - - - Core Hamiltonian energy: 12.8173278268 - Hartree energy: 17.9838211858 - Exchange-correlation energy: -4.1256070849 - Coulomb (electron-electron) energy: 17.5353419287 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8576E+00 0.1572E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00592455 -17.1573485725 -1.13E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016392 -0.0000016392 - Core density on regular grids: 7.9999993282 -0.0000006718 - Total charge density on r-space grids: -0.0000023110 - Total charge density g-space grids: -0.0000023110 - - - Core Hamiltonian energy: 12.8429821092 - Hartree energy: 17.9732370735 - Exchange-correlation energy: -4.1275383103 - Coulomb (electron-electron) energy: 17.5463671095 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8600E+00 0.1571E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00476389 -17.1442096279 1.31E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016393 -0.0000016393 - Core density on regular grids: 7.9999993282 -0.0000006718 - Total charge density on r-space grids: -0.0000023111 - Total charge density g-space grids: -0.0000023111 - - - Core Hamiltonian energy: 12.8206371957 - Hartree energy: 17.9738367125 - Exchange-correlation energy: -4.1274600727 - Coulomb (electron-electron) energy: 17.5459928485 - Maximum deviation from MO S-orthonormality 0.1998E-14 - Minimum/Maximum MO magnitude 0.8579E+00 0.1571E+01 - 5 Pulay/Diag. 0.50E+00 0.5 0.00026637 -17.1658766648 -2.17E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016393 -0.0000016393 - Core density on regular grids: 7.9999993282 -0.0000006718 - Total charge density on r-space grids: -0.0000023111 - Total charge density g-space grids: -0.0000023111 - - - Core Hamiltonian energy: 12.8217901167 - Hartree energy: 17.9738886009 - Exchange-correlation energy: -4.1274662603 - Coulomb (electron-electron) energy: 17.5460873066 - Maximum deviation from MO S-orthonormality 0.1998E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00002493 -17.1646780430 1.20E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016393 -0.0000016393 - Core density on regular grids: 7.9999993282 -0.0000006718 - Total charge density on r-space grids: -0.0000023111 - Total charge density g-space grids: -0.0000023111 - - - Core Hamiltonian energy: 12.8218389965 - Hartree energy: 17.9739087137 - Exchange-correlation energy: -4.1274684674 - Coulomb (electron-electron) energy: 17.5461419694 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 7 Pulay/Diag. 0.50E+00 0.6 0.00000686 -17.1646112575 6.68E-05 - - *** SCF run converged in 7 steps *** - - - Electronic density on regular grids: -8.0000016393 -0.0000016393 - Core density on regular grids: 7.9999993282 -0.0000006718 - Total charge density on r-space grids: -0.0000023111 - Total charge density g-space grids: -0.0000023111 - - Overlap energy of the core charge distribution: 0.00000004562188 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82183899648251 - Hartree energy: 17.97390871373814 - Exchange-correlation energy: -4.12746846739743 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54614196944664 - - Total energy: -17.16461125746974 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_6.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626158 -0.626158 - 2 H 2 0.686754 0.313246 - 3 H 2 0.687088 0.312912 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67482938151557 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476724 -0.476724 - 2 H 2 0.762460 0.237540 - 3 H 2 0.760816 0.239184 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700159 - 2 H 0.350447 - 3 H 0.349709 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.20570178 Y= 1.91379100 Z= -1.00506136 Total= 2.17141833 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90584950 -0.46829686 -0.32338035 -0.24934029 - Fermi Energy [eV] : -6.784894 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016393 -0.0000016393 - Core density on regular grids: 7.9999993282 -0.0000006718 - Total charge density on r-space grids: -0.0000023111 - Total charge density g-space grids: -0.0000023111 - - - Core Hamiltonian energy: 12.8218498969 - Hartree energy: 17.9739220573 - Exchange-correlation energy: -4.1274713972 - Coulomb (electron-electron) energy: 17.5462259084 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.027916 0.263670 -0.136112 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.071263 0.682033 -0.349723 - 1 1 gth_ppl 0.013597 -0.131694 0.067080 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.013345 0.129542 -0.065889 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.149326 1.396726 -0.721913 - 1 1 rho_elec 0.248889 -2.338340 1.210079 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total 0.000634 0.001938 0.003520 - - 2 2 overlap -0.054154 -0.218668 -0.084037 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.155466 -0.585350 -0.251771 - 2 2 gth_ppl 0.028689 0.111372 0.045625 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.029512 -0.111168 -0.047761 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.022341 -0.074796 -0.034228 - 2 2 rho_elec 0.231308 0.878357 0.372673 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.001475 -0.000252 0.000500 - - 3 2 overlap 0.082070 -0.045003 0.220149 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.226730 -0.096683 0.601495 - 3 2 gth_ppl -0.042286 0.020322 -0.112705 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.042857 -0.018374 0.113650 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.029015 -0.009739 0.077425 - 3 2 rho_elec -0.338902 0.149612 -0.900239 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total -0.000517 0.000135 -0.000225 - - Sum of total -0.001358 0.001820 0.003795 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164589943296924 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00147539 0.00025238 -0.00050017 - 3 2 H 0.00051652 -0.00013501 0.00022522 - SUM OF ATOMIC FORCES 0.00199191 0.00011737 -0.00027495 0.00201422 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016597 -0.0000016597 - Core density on regular grids: 7.9999992933 -0.0000007067 - Total charge density on r-space grids: -0.0000023664 - Total charge density g-space grids: -0.0000023664 - - - Core Hamiltonian energy: 12.8470138813 - Hartree energy: 17.9585404441 - Exchange-correlation energy: -4.1299609973 - Coulomb (electron-electron) energy: 17.5561596126 - Maximum deviation from MO S-orthonormality 0.8882E-15 - Minimum/Maximum MO magnitude 0.8492E+00 0.1598E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.32354019 -17.1572971742 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016357 -0.0000016357 - Core density on regular grids: 7.9999992933 -0.0000007067 - Total charge density on r-space grids: -0.0000023424 - Total charge density g-space grids: -0.0000023424 - - - Core Hamiltonian energy: 12.7985666929 - Hartree energy: 17.9743382997 - Exchange-correlation energy: -4.1269961988 - Coulomb (electron-electron) energy: 17.5414945733 - Maximum deviation from MO S-orthonormality 0.2442E-14 - Minimum/Maximum MO magnitude 0.8562E+00 0.1566E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00502140 -17.1869817083 -2.97E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016276 -0.0000016276 - Core density on regular grids: 7.9999992933 -0.0000007067 - Total charge density on r-space grids: -0.0000023343 - Total charge density g-space grids: -0.0000023343 - - - Core Hamiltonian energy: 12.8219136107 - Hartree energy: 17.9648738799 - Exchange-correlation energy: -4.1286161373 - Coulomb (electron-electron) energy: 17.5523519022 - Maximum deviation from MO S-orthonormality 0.5798E-15 - Minimum/Maximum MO magnitude 0.8584E+00 0.1568E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00850605 -17.1747191489 1.23E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016246 -0.0000016246 - Core density on regular grids: 7.9999992933 -0.0000007067 - Total charge density on r-space grids: -0.0000023313 - Total charge density g-space grids: -0.0000023313 - - - Core Hamiltonian energy: 12.7936328410 - Hartree energy: 17.9776377171 - Exchange-correlation energy: -4.1263018081 - Coulomb (electron-electron) energy: 17.5391731885 - Maximum deviation from MO S-orthonormality 0.1998E-14 - Minimum/Maximum MO magnitude 0.8558E+00 0.1570E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00571918 -17.1879217521 -1.32E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016244 -0.0000016244 - Core density on regular grids: 7.9999992933 -0.0000007067 - Total charge density on r-space grids: -0.0000023311 - Total charge density g-space grids: -0.0000023311 - - - Core Hamiltonian energy: 12.8205391497 - Hartree energy: 17.9765201151 - Exchange-correlation energy: -4.1264729927 - Coulomb (electron-electron) energy: 17.5401117454 - Maximum deviation from MO S-orthonormality 0.1443E-14 - Minimum/Maximum MO magnitude 0.8583E+00 0.1570E+01 - 5 Pulay/Diag. 0.50E+00 0.6 0.00051990 -17.1623042300 2.56E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016244 -0.0000016244 - Core density on regular grids: 7.9999992933 -0.0000007067 - Total charge density on r-space grids: -0.0000023311 - Total charge density g-space grids: -0.0000023311 - - - Core Hamiltonian energy: 12.8182707805 - Hartree energy: 17.9765030329 - Exchange-correlation energy: -4.1264586357 - Coulomb (electron-electron) energy: 17.5400102131 - Maximum deviation from MO S-orthonormality 0.1136E-14 - Minimum/Maximum MO magnitude 0.8581E+00 0.1570E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00002421 -17.1645753245 -2.27E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016244 -0.0000016244 - Core density on regular grids: 7.9999992933 -0.0000007067 - Total charge density on r-space grids: -0.0000023311 - Total charge density g-space grids: -0.0000023311 - - - Core Hamiltonian energy: 12.8182646501 - Hartree energy: 17.9764869289 - Exchange-correlation energy: -4.1264537341 - Coulomb (electron-electron) energy: 17.5399612621 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8581E+00 0.1570E+01 - 7 Pulay/Diag. 0.50E+00 0.6 0.00000828 -17.1645926573 -1.73E-05 - - *** SCF run converged in 7 steps *** - - - Electronic density on regular grids: -8.0000016244 -0.0000016244 - Core density on regular grids: 7.9999992933 -0.0000007067 - Total charge density on r-space grids: -0.0000023311 - Total charge density g-space grids: -0.0000023311 - - Overlap energy of the core charge distribution: 0.00000004372544 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.81826465005513 - Hartree energy: 17.97648692890915 - Exchange-correlation energy: -4.12645373407224 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.53996126207968 - - Total energy: -17.16459265729736 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_6.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626326 -0.626326 - 2 H 2 0.686690 0.313310 - 3 H 2 0.686983 0.313017 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67045583836169 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.477380 -0.477380 - 2 H 2 0.761996 0.238004 - 3 H 2 0.760624 0.239376 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.699809 - 2 H 0.350211 - 3 H 0.349595 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.13517280 Y= 1.90268619 Z= -1.03805595 Total= 2.17164606 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90531849 -0.46798322 -0.32320087 -0.24920906 - Fermi Energy [eV] : -6.781323 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016244 -0.0000016244 - Core density on regular grids: 7.9999992933 -0.0000007067 - Total charge density on r-space grids: -0.0000023311 - Total charge density g-space grids: -0.0000023311 - - - Core Hamiltonian energy: 12.8182577714 - Hartree energy: 17.9764774398 - Exchange-correlation energy: -4.1264479521 - Coulomb (electron-electron) energy: 17.5398839162 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.018189 0.261305 -0.140393 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.046215 0.675076 -0.360728 - 1 1 gth_ppl 0.008778 -0.130170 0.069179 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.008607 0.128007 -0.067946 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.097906 1.387281 -0.745986 - 1 1 rho_elec 0.162672 -2.320797 1.249537 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total 0.000532 0.000702 0.003663 - - 2 2 overlap -0.060774 -0.217534 -0.080710 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.172779 -0.581695 -0.242613 - 2 2 gth_ppl 0.031947 0.110493 0.043802 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.032721 -0.110255 -0.045893 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.021867 -0.073029 -0.033377 - 2 2 rho_elec 0.257322 0.872951 0.358945 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total 0.001128 0.000930 0.000155 - - 3 2 overlap 0.078963 -0.043771 0.221103 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.218994 -0.093381 0.603341 - 3 2 gth_ppl -0.040725 0.019677 -0.112981 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.041329 -0.017752 0.113839 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.028750 -0.009712 0.076615 - 3 2 rho_elec -0.327168 0.144679 -0.903085 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total 0.000143 -0.000260 -0.001168 - - Sum of total 0.001803 0.001372 0.002649 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164603243182238 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H -0.00112757 -0.00093032 -0.00015461 - 3 2 H -0.00014287 0.00026043 0.00116828 - SUM OF ATOMIC FORCES -0.00127044 -0.00066989 0.00101368 0.00175793 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000015845 -0.0000015845 - Core density on regular grids: 7.9999992537 -0.0000007463 - Total charge density on r-space grids: -0.0000023308 - Total charge density g-space grids: -0.0000023308 - - - Core Hamiltonian energy: 12.8069699272 - Hartree energy: 17.9895732370 - Exchange-correlation energy: -4.1234295077 - Coulomb (electron-electron) energy: 17.5223213423 - Maximum deviation from MO S-orthonormality 0.8882E-15 - Minimum/Maximum MO magnitude 0.8515E+00 0.1565E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.26246941 -17.1597768448 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016126 -0.0000016126 - Core density on regular grids: 7.9999992537 -0.0000007463 - Total charge density on r-space grids: -0.0000023589 - Total charge density g-space grids: -0.0000023589 - - - Core Hamiltonian energy: 12.8527948714 - Hartree energy: 17.9703478232 - Exchange-correlation energy: -4.1272067311 - Coulomb (electron-electron) energy: 17.5439748343 - Maximum deviation from MO S-orthonormality 0.1998E-14 - Minimum/Maximum MO magnitude 0.8610E+00 0.1571E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00848287 -17.1369545378 2.28E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016271 -0.0000016271 - Core density on regular grids: 7.9999992537 -0.0000007463 - Total charge density on r-space grids: -0.0000023734 - Total charge density g-space grids: -0.0000023734 - - - Core Hamiltonian energy: 12.8120249308 - Hartree energy: 17.9861693325 - Exchange-correlation energy: -4.1248678376 - Coulomb (electron-electron) energy: 17.5308227762 - Maximum deviation from MO S-orthonormality 0.2220E-14 - Minimum/Maximum MO magnitude 0.8573E+00 0.1571E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00692765 -17.1595640756 -2.26E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016291 -0.0000016291 - Core density on regular grids: 7.9999992537 -0.0000007463 - Total charge density on r-space grids: -0.0000023754 - Total charge density g-space grids: -0.0000023754 - - - Core Hamiltonian energy: 12.8434138560 - Hartree energy: 17.9746108715 - Exchange-correlation energy: -4.1269900212 - Coulomb (electron-electron) energy: 17.5429389615 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8602E+00 0.1570E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00518949 -17.1418557949 1.77E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016292 -0.0000016292 - Core density on regular grids: 7.9999992537 -0.0000007463 - Total charge density on r-space grids: -0.0000023755 - Total charge density g-space grids: -0.0000023755 - - - Core Hamiltonian energy: 12.8189954269 - Hartree energy: 17.9751099025 - Exchange-correlation energy: -4.1269331336 - Coulomb (electron-electron) energy: 17.5426958702 - Maximum deviation from MO S-orthonormality 0.6661E-15 - Minimum/Maximum MO magnitude 0.8579E+00 0.1571E+01 - 5 Pulay/Diag. 0.50E+00 0.6 0.00021141 -17.1657183054 -2.39E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016292 -0.0000016292 - Core density on regular grids: 7.9999992537 -0.0000007463 - Total charge density on r-space grids: -0.0000023755 - Total charge density g-space grids: -0.0000023755 - - - Core Hamiltonian energy: 12.8199179490 - Hartree energy: 17.9751768873 - Exchange-correlation energy: -4.1269385011 - Coulomb (electron-electron) energy: 17.5427982419 - Maximum deviation from MO S-orthonormality 0.8882E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1570E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00002417 -17.1647341660 9.84E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016292 -0.0000016292 - Core density on regular grids: 7.9999992537 -0.0000007463 - Total charge density on r-space grids: -0.0000023755 - Total charge density g-space grids: -0.0000023755 - - - Core Hamiltonian energy: 12.8199821567 - Hartree energy: 17.9752004441 - Exchange-correlation energy: -4.1269408819 - Coulomb (electron-electron) energy: 17.5428622614 - Maximum deviation from MO S-orthonormality 0.9992E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1570E+01 - 7 Pulay/Diag. 0.50E+00 0.6 0.00001017 -17.1646487824 8.54E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016292 -0.0000016292 - Core density on regular grids: 7.9999992537 -0.0000007463 - Total charge density on r-space grids: -0.0000023755 - Total charge density g-space grids: -0.0000023755 - - - Core Hamiltonian energy: 12.8199954196 - Hartree energy: 17.9752108611 - Exchange-correlation energy: -4.1269421372 - Coulomb (electron-electron) energy: 17.5429085516 - Maximum deviation from MO S-orthonormality 0.1221E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1570E+01 - 8 Pulay/Diag. 0.50E+00 0.6 0.00000687 -17.1646263578 2.24E-05 - - *** SCF run converged in 8 steps *** - - - Electronic density on regular grids: -8.0000016292 -0.0000016292 - Core density on regular grids: 7.9999992537 -0.0000007463 - Total charge density on r-space grids: -0.0000023755 - Total charge density g-space grids: -0.0000023755 - - Overlap energy of the core charge distribution: 0.00000004463412 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.81999541960524 - Hartree energy: 17.97521086107720 - Exchange-correlation energy: -4.12694213715978 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54290855162134 - - Total energy: -17.16462635775807 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_6.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626277 -0.626277 - 2 H 2 0.686702 0.313298 - 3 H 2 0.687021 0.312979 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67259139046281 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.477063 -0.477063 - 2 H 2 0.762232 0.237768 - 3 H 2 0.760706 0.239294 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700028 - 2 H 0.350356 - 3 H 0.349669 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.16503817 Y= 1.90760127 Z= -1.02411783 Total= 2.17140450 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90557056 -0.46815835 -0.32327180 -0.24927476 - Fermi Energy [eV] : -6.783111 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016292 -0.0000016292 - Core density on regular grids: 7.9999992537 -0.0000007463 - Total charge density on r-space grids: -0.0000023755 - Total charge density g-space grids: -0.0000023755 - - - Core Hamiltonian energy: 12.8199992517 - Hartree energy: 17.9752155611 - Exchange-correlation energy: -4.1269433428 - Coulomb (electron-electron) energy: 17.5429560880 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.022291 0.262375 -0.138580 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.056751 0.678237 -0.356034 - 1 1 gth_ppl 0.010801 -0.130874 0.068283 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.010597 0.128731 -0.067074 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.119628 1.391589 -0.735782 - 1 1 rho_elec 0.199071 -2.328725 1.232801 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total 0.000605 0.001333 0.003614 - - 2 2 overlap -0.057995 -0.218081 -0.082144 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.165535 -0.583466 -0.246584 - 2 2 gth_ppl 0.030589 0.110924 0.044597 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.031387 -0.110712 -0.046711 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.022086 -0.073912 -0.033746 - 2 2 rho_elec 0.246437 0.875579 0.364893 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total 0.000022 0.000332 0.000306 - - 3 2 overlap 0.080286 -0.044294 0.220724 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.222286 -0.094771 0.602617 - 3 2 gth_ppl -0.041390 0.019951 -0.112880 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.041984 -0.018020 0.113785 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.028900 -0.009734 0.077001 - 3 2 rho_elec -0.332166 0.146763 -0.901980 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total -0.000101 -0.000105 -0.000733 - - Sum of total 0.000526 0.001560 0.003187 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164619031240083 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H -0.00002220 -0.00033196 -0.00030632 - 3 2 H 0.00010058 0.00010495 0.00073258 - SUM OF ATOMIC FORCES 0.00007839 -0.00022702 0.00042627 0.00048927 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016463 -0.0000016463 - Core density on regular grids: 7.9999992546 -0.0000007454 - Total charge density on r-space grids: -0.0000023917 - Total charge density g-space grids: -0.0000023917 - - - Core Hamiltonian energy: 12.8299069285 - Hartree energy: 17.9682287328 - Exchange-correlation energy: -4.1284275762 - Coulomb (electron-electron) energy: 17.5503593634 - Maximum deviation from MO S-orthonormality 0.6661E-15 - Minimum/Maximum MO magnitude 0.8558E+00 0.1578E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.14393263 -17.1631824162 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016352 -0.0000016352 - Core density on regular grids: 7.9999992546 -0.0000007454 - Total charge density on r-space grids: -0.0000023805 - Total charge density g-space grids: -0.0000023805 - - - Core Hamiltonian energy: 12.8105398234 - Hartree energy: 17.9750699451 - Exchange-correlation energy: -4.1271131952 - Coulomb (electron-electron) energy: 17.5435222579 - Maximum deviation from MO S-orthonormality 0.2220E-14 - Minimum/Maximum MO magnitude 0.8571E+00 0.1569E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00242056 -17.1743939279 -1.12E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016308 -0.0000016308 - Core density on regular grids: 7.9999992546 -0.0000007454 - Total charge density on r-space grids: -0.0000023762 - Total charge density g-space grids: -0.0000023762 - - - Core Hamiltonian energy: 12.8219610522 - Hartree energy: 17.9697675611 - Exchange-correlation energy: -4.1279661609 - Coulomb (electron-electron) energy: 17.5488520609 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8582E+00 0.1570E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00356601 -17.1691280488 5.27E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016294 -0.0000016294 - Core density on regular grids: 7.9999992546 -0.0000007454 - Total charge density on r-space grids: -0.0000023748 - Total charge density g-space grids: -0.0000023748 - - - Core Hamiltonian energy: 12.8085465435 - Hartree energy: 17.9756552168 - Exchange-correlation energy: -4.1268984826 - Coulomb (electron-electron) energy: 17.5427709207 - Maximum deviation from MO S-orthonormality 0.6661E-15 - Minimum/Maximum MO magnitude 0.8570E+00 0.1570E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00263624 -17.1755872236 -6.46E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016293 -0.0000016293 - Core density on regular grids: 7.9999992546 -0.0000007454 - Total charge density on r-space grids: -0.0000023747 - Total charge density g-space grids: -0.0000023747 - - - Core Hamiltonian energy: 12.8209442850 - Hartree energy: 17.9752113976 - Exchange-correlation energy: -4.1269646009 - Coulomb (electron-electron) energy: 17.5431278982 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8581E+00 0.1570E+01 - 5 Pulay/Diag. 0.50E+00 0.6 0.00020247 -17.1636994195 1.19E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016293 -0.0000016293 - Core density on regular grids: 7.9999992546 -0.0000007454 - Total charge density on r-space grids: -0.0000023747 - Total charge density g-space grids: -0.0000023747 - - - Core Hamiltonian energy: 12.8200516955 - Hartree energy: 17.9751989535 - Exchange-correlation energy: -4.1269589130 - Coulomb (electron-electron) energy: 17.5430826228 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1570E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00001045 -17.1645987653 -8.99E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016293 -0.0000016293 - Core density on regular grids: 7.9999992546 -0.0000007454 - Total charge density on r-space grids: -0.0000023747 - Total charge density g-space grids: -0.0000023747 - - - Core Hamiltonian energy: 12.8200432383 - Hartree energy: 17.9751912060 - Exchange-correlation energy: -4.1269568169 - Coulomb (electron-electron) energy: 17.5430593153 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1570E+01 - 7 Pulay/Diag. 0.50E+00 0.6 0.00000324 -17.1646128739 -1.41E-05 - - *** SCF run converged in 7 steps *** - - - Electronic density on regular grids: -8.0000016293 -0.0000016293 - Core density on regular grids: 7.9999992546 -0.0000007454 - Total charge density on r-space grids: -0.0000023747 - Total charge density g-space grids: -0.0000023747 - - Overlap energy of the core charge distribution: 0.00000004465610 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82004323827644 - Hartree energy: 17.97519120603963 - Exchange-correlation energy: -4.12695681694730 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54305931529331 - - Total energy: -17.16461287388996 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_6.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626265 -0.626265 - 2 H 2 0.686709 0.313291 - 3 H 2 0.687026 0.312974 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67263959557184 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.477051 -0.477051 - 2 H 2 0.762240 0.237760 - 3 H 2 0.760709 0.239291 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700020 - 2 H 0.350350 - 3 H 0.349667 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.16582249 Y= 1.90768445 Z= -1.02374959 Total= 2.17136369 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90556719 -0.46815261 -0.32326358 -0.24926631 - Fermi Energy [eV] : -6.782881 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016293 -0.0000016293 - Core density on regular grids: 7.9999992546 -0.0000007454 - Total charge density on r-space grids: -0.0000023747 - Total charge density g-space grids: -0.0000023747 - - - Core Hamiltonian energy: 12.8200396751 - Hartree energy: 17.9751862177 - Exchange-correlation energy: -4.1269544157 - Coulomb (electron-electron) energy: 17.5430237202 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.022400 0.262398 -0.138529 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.057032 0.678316 -0.355908 - 1 1 gth_ppl 0.010855 -0.130892 0.068259 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.010650 0.128748 -0.067051 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.120206 1.391692 -0.735517 - 1 1 rho_elec 0.200039 -2.328916 1.232361 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total 0.000607 0.001346 0.003614 - - 2 2 overlap -0.057920 -0.218091 -0.082180 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.165341 -0.583507 -0.246687 - 2 2 gth_ppl 0.030553 0.110933 0.044617 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.031351 -0.110721 -0.046731 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.022093 -0.073935 -0.033756 - 2 2 rho_elec 0.246143 0.875640 0.365048 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.000009 0.000319 0.000311 - - 3 2 overlap 0.080319 -0.044308 0.220709 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.222373 -0.094808 0.602595 - 3 2 gth_ppl -0.041408 0.019958 -0.112877 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.042001 -0.018027 0.113783 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.028903 -0.009736 0.077011 - 3 2 rho_elec -0.332298 0.146820 -0.901946 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total -0.000109 -0.000100 -0.000724 - - Sum of total 0.000489 0.001565 0.003201 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164619024126488 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00000920 -0.00031924 -0.00031131 - 3 2 H 0.00010888 0.00010037 0.00072424 - SUM OF ATOMIC FORCES 0.00011809 -0.00021887 0.00041293 0.00048203 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - ******************************************************************************* - *** BRENT - NUMBER OF ENERGY EVALUATIONS : 4 *** - ******************************************************************************* - - -------- Informations at step = 6 ------------ - Optimization Method = CG - Total Energy = -17.1646190312 - Real energy change = -0.0000986962 - Decrease in energy = YES - Used time = 49.841 - - Convergence check : - Max. step size = 0.0581805997 - Conv. limit for step size = 0.0010000000 - Convergence in step size = NO - RMS step size = 0.0233431803 - Conv. limit for RMS step = 0.0010000000 - Convergence in RMS step = NO - Max. gradient = 0.0021850428 - Conv. limit for gradients = 0.0010000000 - Conv. for gradients = NO - RMS gradient = 0.0008766814 - Conv. limit for RMS grad. = 0.0010000000 - Conv. in RMS gradients = YES - --------------------------------------------------- - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016217 -0.0000016217 - Core density on regular grids: 7.9999992537 -0.0000007463 - Total charge density on r-space grids: -0.0000023680 - Total charge density g-space grids: -0.0000023680 - - - Core Hamiltonian energy: 12.8169555977 - Hartree energy: 17.9778437309 - Exchange-correlation energy: -4.1263450580 - Coulomb (electron-electron) energy: 17.5396708266 - Maximum deviation from MO S-orthonormality 0.4441E-15 - Minimum/Maximum MO magnitude 0.8578E+00 0.1569E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.05129509 -17.1644362307 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016265 -0.0000016265 - Core density on regular grids: 7.9999992537 -0.0000007463 - Total charge density on r-space grids: -0.0000023728 - Total charge density g-space grids: -0.0000023728 - - - Core Hamiltonian energy: 12.8248922729 - Hartree energy: 17.9747529820 - Exchange-correlation energy: -4.1269452757 - Coulomb (electron-electron) energy: 17.5429899058 - Maximum deviation from MO S-orthonormality 0.2331E-14 - Minimum/Maximum MO magnitude 0.8585E+00 0.1571E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00126231 -17.1601905220 4.25E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016287 -0.0000016287 - Core density on regular grids: 7.9999992537 -0.0000007463 - Total charge density on r-space grids: -0.0000023750 - Total charge density g-space grids: -0.0000023750 - - - Core Hamiltonian energy: 12.8188649731 - Hartree energy: 17.9773881151 - Exchange-correlation energy: -4.1265366251 - Coulomb (electron-electron) energy: 17.5405953594 - Maximum deviation from MO S-orthonormality 0.1443E-14 - Minimum/Maximum MO magnitude 0.8579E+00 0.1571E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00129221 -17.1631740381 -2.98E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016292 -0.0000016292 - Core density on regular grids: 7.9999992537 -0.0000007463 - Total charge density on r-space grids: -0.0000023755 - Total charge density g-space grids: -0.0000023755 - - - Core Hamiltonian energy: 12.8246200044 - Hartree energy: 17.9750862824 - Exchange-correlation energy: -4.1269557925 - Coulomb (electron-electron) energy: 17.5429855721 - Maximum deviation from MO S-orthonormality 0.2554E-14 - Minimum/Maximum MO magnitude 0.8585E+00 0.1570E+01 - 4 Pulay/Diag. 0.50E+00 0.6 0.00103380 -17.1601400070 3.03E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016292 -0.0000016292 - Core density on regular grids: 7.9999992537 -0.0000007463 - Total charge density on r-space grids: -0.0000023755 - Total charge density g-space grids: -0.0000023755 - - - Core Hamiltonian energy: 12.8197649377 - Hartree energy: 17.9752013763 - Exchange-correlation energy: -4.1269404960 - Coulomb (electron-electron) energy: 17.5429101288 - Maximum deviation from MO S-orthonormality 0.1443E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1570E+01 - 5 Pulay/Diag. 0.50E+00 0.6 0.00004971 -17.1648646832 -4.72E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016292 -0.0000016292 - Core density on regular grids: 7.9999992537 -0.0000007463 - Total charge density on r-space grids: -0.0000023755 - Total charge density g-space grids: -0.0000023755 - - - Core Hamiltonian energy: 12.8199876608 - Hartree energy: 17.9752102565 - Exchange-correlation energy: -4.1269417948 - Coulomb (electron-electron) energy: 17.5429273588 - Maximum deviation from MO S-orthonormality 0.1665E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1570E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00000353 -17.1646343788 2.30E-04 - - *** SCF run converged in 6 steps *** - - - Electronic density on regular grids: -8.0000016292 -0.0000016292 - Core density on regular grids: 7.9999992537 -0.0000007463 - Total charge density on r-space grids: -0.0000023755 - Total charge density g-space grids: -0.0000023755 - - Overlap energy of the core charge distribution: 0.00000004463412 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.81998766075082 - Hartree energy: 17.97521025648762 - Exchange-correlation energy: -4.12694179478694 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54292735884078 - - Total energy: -17.16463437882922 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_6.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626273 -0.626273 - 2 H 2 0.686705 0.313295 - 3 H 2 0.687022 0.312978 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67258666191090 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.477061 -0.477061 - 2 H 2 0.762233 0.237767 - 3 H 2 0.760706 0.239294 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700023 - 2 H 0.350352 - 3 H 0.349668 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.16504087 Y= 1.90758227 Z= -1.02411983 Total= 2.17138896 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90556838 -0.46815616 -0.32326928 -0.24927230 - Fermi Energy [eV] : -6.783044 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016292 -0.0000016292 - Core density on regular grids: 7.9999992537 -0.0000007463 - Total charge density on r-space grids: -0.0000023755 - Total charge density g-space grids: -0.0000023755 - - - Core Hamiltonian energy: 12.8199956659 - Hartree energy: 17.9752183839 - Exchange-correlation energy: -4.1269425798 - Coulomb (electron-electron) energy: 17.5429510884 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.022291 0.262374 -0.138579 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.056750 0.678237 -0.356033 - 1 1 gth_ppl 0.010801 -0.130874 0.068283 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.010597 0.128731 -0.067075 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.119630 1.391586 -0.735784 - 1 1 rho_elec 0.199071 -2.328720 1.232803 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total 0.000605 0.001333 0.003614 - - 2 2 overlap -0.057995 -0.218080 -0.082143 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.165536 -0.583466 -0.246584 - 2 2 gth_ppl 0.030589 0.110923 0.044597 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.031387 -0.110711 -0.046710 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.022086 -0.073913 -0.033746 - 2 2 rho_elec 0.246438 0.875579 0.364893 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total 0.000022 0.000332 0.000306 - - 3 2 overlap 0.080286 -0.044294 0.220723 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.222286 -0.094771 0.602617 - 3 2 gth_ppl -0.041390 0.019951 -0.112880 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.041984 -0.018020 0.113785 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.028900 -0.009735 0.077002 - 3 2 rho_elec -0.332166 0.146764 -0.901980 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total -0.000101 -0.000105 -0.000733 - - Sum of total 0.000526 0.001560 0.003187 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164619031250194 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H -0.00002227 -0.00033189 -0.00030641 - 3 2 H 0.00010082 0.00010491 0.00073326 - SUM OF ATOMIC FORCES 0.00007855 -0.00022699 0.00042685 0.00048979 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - -------------------------- - OPTIMIZATION STEP: 7 - -------------------------- - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016306 -0.0000016306 - Core density on regular grids: 7.9999992537 -0.0000007463 - Total charge density on r-space grids: -0.0000023769 - Total charge density g-space grids: -0.0000023769 - - - Core Hamiltonian energy: 12.8206384554 - Hartree energy: 17.9747005644 - Exchange-correlation energy: -4.1270601110 - Coulomb (electron-electron) energy: 17.5435822814 - Maximum deviation from MO S-orthonormality 0.7772E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.01035380 -17.1646115925 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016297 -0.0000016297 - Core density on regular grids: 7.9999992537 -0.0000007463 - Total charge density on r-space grids: -0.0000023760 - Total charge density g-space grids: -0.0000023760 - - - Core Hamiltonian energy: 12.8190968514 - Hartree energy: 17.9752839034 - Exchange-correlation energy: -4.1269462961 - Coulomb (electron-electron) energy: 17.5429607263 - Maximum deviation from MO S-orthonormality 0.2442E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1570E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00023132 -17.1654560425 -8.44E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016293 -0.0000016293 - Core density on regular grids: 7.9999992537 -0.0000007463 - Total charge density on r-space grids: -0.0000023756 - Total charge density g-space grids: -0.0000023756 - - - Core Hamiltonian energy: 12.8202010118 - Hartree energy: 17.9747840107 - Exchange-correlation energy: -4.1270238477 - Coulomb (electron-electron) energy: 17.5434207147 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8581E+00 0.1570E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00025709 -17.1649293265 5.27E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016292 -0.0000016292 - Core density on regular grids: 7.9999992537 -0.0000007463 - Total charge density on r-space grids: -0.0000023755 - Total charge density g-space grids: -0.0000023755 - - - Core Hamiltonian energy: 12.8190782394 - Hartree energy: 17.9752446698 - Exchange-correlation energy: -4.1269399995 - Coulomb (electron-electron) energy: 17.5429427586 - Maximum deviation from MO S-orthonormality 0.1665E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1570E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00020683 -17.1655075916 -5.78E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016292 -0.0000016292 - Core density on regular grids: 7.9999992537 -0.0000007463 - Total charge density on r-space grids: -0.0000023755 - Total charge density g-space grids: -0.0000023755 - - - Core Hamiltonian energy: 12.8200496351 - Hartree energy: 17.9752192253 - Exchange-correlation energy: -4.1269434185 - Coulomb (electron-electron) energy: 17.5429602495 - Maximum deviation from MO S-orthonormality 0.1110E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1570E+01 - 5 Pulay/Diag. 0.50E+00 0.5 0.00001115 -17.1645650594 9.43E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016292 -0.0000016292 - Core density on regular grids: 7.9999992537 -0.0000007463 - Total charge density on r-space grids: -0.0000023755 - Total charge density g-space grids: -0.0000023755 - - - Core Hamiltonian energy: 12.8199999263 - Hartree energy: 17.9752175318 - Exchange-correlation energy: -4.1269430688 - Coulomb (electron-electron) energy: 17.5429566928 - Maximum deviation from MO S-orthonormality 0.1998E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1570E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00000072 -17.1646161119 -5.11E-05 - - *** SCF run converged in 6 steps *** - - - Electronic density on regular grids: -8.0000016292 -0.0000016292 - Core density on regular grids: 7.9999992537 -0.0000007463 - Total charge density on r-space grids: -0.0000023755 - Total charge density g-space grids: -0.0000023755 - - Overlap energy of the core charge distribution: 0.00000004463412 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.81999992631242 - Hartree energy: 17.97521753183834 - Exchange-correlation energy: -4.12694306880770 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54295669281480 - - Total energy: -17.16461611193766 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_7.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626270 -0.626270 - 2 H 2 0.686707 0.313293 - 3 H 2 0.687023 0.312977 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67258945768301 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.477060 -0.477060 - 2 H 2 0.762234 0.237766 - 3 H 2 0.760706 0.239294 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700018 - 2 H 0.350349 - 3 H 0.349667 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.16503757 Y= 1.90756704 Z= -1.02412008 Total= 2.17137545 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90556493 -0.46815265 -0.32326545 -0.24926865 - Fermi Energy [eV] : -6.782945 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164616111937661 - - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016364 -0.0000016364 - Core density on regular grids: 7.9999993870 -0.0000006130 - Total charge density on r-space grids: -0.0000022495 - Total charge density g-space grids: -0.0000022495 - - - Core Hamiltonian energy: 12.8372884494 - Hartree energy: 17.9673095848 - Exchange-correlation energy: -4.1355510629 - Coulomb (electron-electron) energy: 17.6013963066 - Maximum deviation from MO S-orthonormality 0.6661E-15 - Minimum/Maximum MO magnitude 0.8569E+00 0.1571E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.03291282 -17.1638434922 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016434 -0.0000016434 - Core density on regular grids: 7.9999993870 -0.0000006130 - Total charge density on r-space grids: -0.0000022564 - Total charge density g-space grids: -0.0000022564 - - - Core Hamiltonian energy: 12.9267675107 - Hartree energy: 17.9330826423 - Exchange-correlation energy: -4.1421279886 - Coulomb (electron-electron) energy: 17.6373005819 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8622E+00 0.1595E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.01323909 -17.1151682991 4.87E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016393 -0.0000016393 - Core density on regular grids: 7.9999993870 -0.0000006130 - Total charge density on r-space grids: -0.0000022523 - Total charge density g-space grids: -0.0000022523 - - - Core Hamiltonian energy: 12.8630007400 - Hartree energy: 17.9371228980 - Exchange-correlation energy: -4.1419702018 - Coulomb (electron-electron) energy: 17.6352400215 - Maximum deviation from MO S-orthonormality 0.6661E-15 - Minimum/Maximum MO magnitude 0.8561E+00 0.1593E+01 - 3 Pulay/Diag. 0.50E+00 0.6 0.00491466 -17.1747370274 -5.96E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016397 -0.0000016397 - Core density on regular grids: 7.9999993870 -0.0000006130 - Total charge density on r-space grids: -0.0000022528 - Total charge density g-space grids: -0.0000022528 - - - Core Hamiltonian energy: 12.8761914401 - Hartree energy: 17.9365100603 - Exchange-correlation energy: -4.1422015361 - Coulomb (electron-electron) energy: 17.6367619037 - Maximum deviation from MO S-orthonormality 0.1110E-14 - Minimum/Maximum MO magnitude 0.8574E+00 0.1591E+01 - 4 Pulay/Diag. 0.50E+00 0.6 0.00088101 -17.1623904993 1.23E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016396 -0.0000016396 - Core density on regular grids: 7.9999993870 -0.0000006130 - Total charge density on r-space grids: -0.0000022526 - Total charge density g-space grids: -0.0000022526 - - - Core Hamiltonian energy: 12.8737037845 - Hartree energy: 17.9367582901 - Exchange-correlation energy: -4.1422133998 - Coulomb (electron-electron) energy: 17.6369428558 - Maximum deviation from MO S-orthonormality 0.2220E-14 - Minimum/Maximum MO magnitude 0.8572E+00 0.1591E+01 - 5 Pulay/Diag. 0.50E+00 0.6 0.00013946 -17.1646417887 -2.25E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016396 -0.0000016396 - Core density on regular grids: 7.9999993870 -0.0000006130 - Total charge density on r-space grids: -0.0000022526 - Total charge density g-space grids: -0.0000022526 - - - Core Hamiltonian energy: 12.8740471194 - Hartree energy: 17.9368725515 - Exchange-correlation energy: -4.1422273786 - Coulomb (electron-electron) energy: 17.6371301191 - Maximum deviation from MO S-orthonormality 0.1221E-14 - Minimum/Maximum MO magnitude 0.8572E+00 0.1591E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00005533 -17.1641981713 4.44E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016396 -0.0000016396 - Core density on regular grids: 7.9999993870 -0.0000006130 - Total charge density on r-space grids: -0.0000022526 - Total charge density g-space grids: -0.0000022526 - - - Core Hamiltonian energy: 12.8741615778 - Hartree energy: 17.9369097378 - Exchange-correlation energy: -4.1422329389 - Coulomb (electron-electron) energy: 17.6372384934 - Maximum deviation from MO S-orthonormality 0.2665E-14 - Minimum/Maximum MO magnitude 0.8572E+00 0.1591E+01 - 7 Pulay/Diag. 0.50E+00 0.6 0.00001456 -17.1640520868 1.46E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016396 -0.0000016396 - Core density on regular grids: 7.9999993870 -0.0000006130 - Total charge density on r-space grids: -0.0000022526 - Total charge density g-space grids: -0.0000022526 - - - Core Hamiltonian energy: 12.8741813070 - Hartree energy: 17.9369119170 - Exchange-correlation energy: -4.1422354358 - Coulomb (electron-electron) energy: 17.6372940835 - Maximum deviation from MO S-orthonormality 0.3109E-14 - Minimum/Maximum MO magnitude 0.8572E+00 0.1591E+01 - 8 Pulay/Diag. 0.50E+00 0.6 0.00000749 -17.1640326754 1.94E-05 - - *** SCF run converged in 8 steps *** - - - Electronic density on regular grids: -8.0000016396 -0.0000016396 - Core density on regular grids: 7.9999993870 -0.0000006130 - Total charge density on r-space grids: -0.0000022526 - Total charge density g-space grids: -0.0000022526 - - Overlap energy of the core charge distribution: 0.00000008238221 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.87418130697211 - Hartree energy: 17.93691191702759 - Exchange-correlation energy: -4.14223543584625 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.63729408346405 - - Total energy: -17.16403267537918 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_7.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.623708 -0.623708 - 2 H 2 0.688253 0.311747 - 3 H 2 0.688039 0.311961 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.549 -0.549 - 2 H 2 1.000 0.725 0.275 - 3 H 2 1.000 0.726 0.274 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.73864912329498 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.467058 -0.467058 - 2 H 2 0.765132 0.234868 - 3 H 2 0.767810 0.232190 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.705596 - 2 H 0.352287 - 3 H 0.353307 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.13970635 Y= 1.90532939 Z= -1.02454081 Total= 2.16782883 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.91313205 -0.47277816 -0.32537143 -0.25090137 - Fermi Energy [eV] : -6.827373 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164032675379183 - - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016313 -0.0000016313 - Core density on regular grids: 7.9999994228 -0.0000005772 - Total charge density on r-space grids: -0.0000022085 - Total charge density g-space grids: -0.0000022085 - - - Core Hamiltonian energy: 12.9131357858 - Hartree energy: 17.8945142114 - Exchange-correlation energy: -4.1337871235 - Coulomb (electron-electron) energy: 17.5587356778 - Maximum deviation from MO S-orthonormality 0.2260E-15 - Minimum/Maximum MO magnitude 0.8608E+00 0.1646E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.15554495 -17.1590276552 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000015975 -0.0000015975 - Core density on regular grids: 7.9999994228 -0.0000005772 - Total charge density on r-space grids: -0.0000021747 - Total charge density g-space grids: -0.0000021747 - - - Core Hamiltonian energy: 12.4822285070 - Hartree energy: 18.0574981519 - Exchange-correlation energy: -4.1023410117 - Coulomb (electron-electron) energy: 17.3862069824 - Maximum deviation from MO S-orthonormality 0.1887E-14 - Minimum/Maximum MO magnitude 0.8364E+00 0.1522E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.06723486 -17.3955048817 -2.36E-01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016164 -0.0000016164 - Core density on regular grids: 7.9999994228 -0.0000005772 - Total charge density on r-space grids: -0.0000021936 - Total charge density g-space grids: -0.0000021936 - - - Core Hamiltonian energy: 12.8047869298 - Hartree energy: 18.0357250686 - Exchange-correlation energy: -4.1040822782 - Coulomb (electron-electron) energy: 17.4024196990 - Maximum deviation from MO S-orthonormality 0.2887E-14 - Minimum/Maximum MO magnitude 0.8657E+00 0.1532E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.02454275 -17.0964608087 2.99E-01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016146 -0.0000016146 - Core density on regular grids: 7.9999994228 -0.0000005772 - Total charge density on r-space grids: -0.0000021917 - Total charge density g-space grids: -0.0000021917 - - - Core Hamiltonian energy: 12.7300619015 - Hartree energy: 18.0375243514 - Exchange-correlation energy: -4.1032044587 - Coulomb (electron-electron) energy: 17.3965114420 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8589E+00 0.1539E+01 - 4 Pulay/Diag. 0.50E+00 0.6 0.00372758 -17.1685087348 -7.20E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016153 -0.0000016153 - Core density on regular grids: 7.9999994228 -0.0000005772 - Total charge density on r-space grids: -0.0000021925 - Total charge density g-space grids: -0.0000021925 - - - Core Hamiltonian energy: 12.7395394915 - Hartree energy: 18.0364278354 - Exchange-correlation energy: -4.1031478642 - Coulomb (electron-electron) energy: 17.3957708792 - Maximum deviation from MO S-orthonormality 0.1998E-14 - Minimum/Maximum MO magnitude 0.8597E+00 0.1538E+01 - 5 Pulay/Diag. 0.50E+00 0.6 0.00064673 -17.1600710662 8.44E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016154 -0.0000016154 - Core density on regular grids: 7.9999994228 -0.0000005772 - Total charge density on r-space grids: -0.0000021926 - Total charge density g-space grids: -0.0000021926 - - - Core Hamiltonian energy: 12.7378719366 - Hartree energy: 18.0359278104 - Exchange-correlation energy: -4.1030705187 - Coulomb (electron-electron) energy: 17.3949451647 - Maximum deviation from MO S-orthonormality 0.2220E-14 - Minimum/Maximum MO magnitude 0.8596E+00 0.1538E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00025750 -17.1621613007 -2.09E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016155 -0.0000016155 - Core density on regular grids: 7.9999994228 -0.0000005772 - Total charge density on r-space grids: -0.0000021927 - Total charge density g-space grids: -0.0000021927 - - - Core Hamiltonian energy: 12.7373162927 - Hartree energy: 18.0357396378 - Exchange-correlation energy: -4.1030328546 - Coulomb (electron-electron) energy: 17.3944455739 - Maximum deviation from MO S-orthonormality 0.2442E-14 - Minimum/Maximum MO magnitude 0.8595E+00 0.1538E+01 - 7 Pulay/Diag. 0.50E+00 0.6 0.00006447 -17.1628674529 -7.06E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016155 -0.0000016155 - Core density on regular grids: 7.9999994228 -0.0000005772 - Total charge density on r-space grids: -0.0000021927 - Total charge density g-space grids: -0.0000021927 - - - Core Hamiltonian energy: 12.7371821791 - Hartree energy: 18.0357434952 - Exchange-correlation energy: -4.1030142877 - Coulomb (electron-electron) energy: 17.3942039846 - Maximum deviation from MO S-orthonormality 0.2442E-14 - Minimum/Maximum MO magnitude 0.8595E+00 0.1538E+01 - 8 Pulay/Diag. 0.50E+00 0.6 0.00002989 -17.1629791424 -1.12E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016155 -0.0000016155 - Core density on regular grids: 7.9999994228 -0.0000005772 - Total charge density on r-space grids: -0.0000021927 - Total charge density g-space grids: -0.0000021927 - - - Core Hamiltonian energy: 12.7372518619 - Hartree energy: 18.0356773831 - Exchange-correlation energy: -4.1029989409 - Coulomb (electron-electron) energy: 17.3939473714 - Maximum deviation from MO S-orthonormality 0.2887E-14 - Minimum/Maximum MO magnitude 0.8595E+00 0.1538E+01 - 9 Pulay/Diag. 0.50E+00 0.6 0.00003480 -17.1629602248 1.89E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016155 -0.0000016155 - Core density on regular grids: 7.9999994228 -0.0000005772 - Total charge density on r-space grids: -0.0000021927 - Total charge density g-space grids: -0.0000021927 - - - Core Hamiltonian energy: 12.7372038642 - Hartree energy: 18.0356883862 - Exchange-correlation energy: -4.1029949516 - Coulomb (electron-electron) energy: 17.3938734151 - Maximum deviation from MO S-orthonormality 0.1665E-14 - Minimum/Maximum MO magnitude 0.8595E+00 0.1538E+01 - 10 Pulay/Diag. 0.50E+00 0.6 0.00000996 -17.1629932301 -3.30E-05 - - *** SCF run converged in 10 steps *** - - - Electronic density on regular grids: -8.0000016155 -0.0000016155 - Core density on regular grids: 7.9999994228 -0.0000005772 - Total charge density on r-space grids: -0.0000021927 - Total charge density g-space grids: -0.0000021927 - - Overlap energy of the core charge distribution: 0.00000001698392 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.73720386424306 - Hartree energy: 18.03568838618381 - Exchange-correlation energy: -4.10299495160501 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.39387341512858 - - Total energy: -17.16299323010906 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_7.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.629145 -0.629145 - 2 H 2 0.684671 0.315329 - 3 H 2 0.686184 0.313816 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.561 -0.561 - 2 H 2 1.000 0.721 0.279 - 3 H 2 1.000 0.718 0.282 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.57122517836923 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.492185 -0.492185 - 2 H 2 0.757456 0.242544 - 3 H 2 0.750360 0.249640 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.691092 - 2 H 0.347193 - 3 H 0.343897 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.20510405 Y= 1.90976569 Z= -1.02267687 Total= 2.17603783 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.89398345 -0.46067804 -0.32001381 -0.24670864 - Fermi Energy [eV] : -6.713283 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.162993230109059 - - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - ******************************************************************************* - *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 3 *** - ******************************************************************************* - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016071 -0.0000016071 - Core density on regular grids: 7.9999992537 -0.0000007463 - Total charge density on r-space grids: -0.0000023534 - Total charge density g-space grids: -0.0000023534 - - - Core Hamiltonian energy: 12.5220227814 - Hartree energy: 18.2298293044 - Exchange-correlation energy: -4.0710349380 - Coulomb (electron-electron) energy: 17.2388973901 - Maximum deviation from MO S-orthonormality 0.9992E-15 - Minimum/Maximum MO magnitude 0.8520E+00 0.1428E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.24672054 -17.1520733535 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016644 -0.0000016644 - Core density on regular grids: 7.9999992537 -0.0000007463 - Total charge density on r-space grids: -0.0000024107 - Total charge density g-space grids: -0.0000024107 - - - Core Hamiltonian energy: 13.2738203909 - Hartree energy: 17.9378195023 - Exchange-correlation energy: -4.1264253938 - Coulomb (electron-electron) energy: 17.5428437564 - Maximum deviation from MO S-orthonormality 0.1998E-14 - Minimum/Maximum MO magnitude 0.9013E+00 0.1599E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.11586557 -16.7476760018 4.04E-01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016269 -0.0000016269 - Core density on regular grids: 7.9999992537 -0.0000007463 - Total charge density on r-space grids: -0.0000023732 - Total charge density g-space grids: -0.0000023732 - - - Core Hamiltonian energy: 12.7204193379 - Hartree energy: 17.9748358034 - Exchange-correlation energy: -4.1248729363 - Coulomb (electron-electron) energy: 17.5252205668 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8486E+00 0.1584E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.04166585 -17.2625082963 -5.15E-01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016309 -0.0000016309 - Core density on regular grids: 7.9999992537 -0.0000007463 - Total charge density on r-space grids: -0.0000023771 - Total charge density g-space grids: -0.0000023771 - - - Core Hamiltonian energy: 12.8341945641 - Hartree energy: 17.9714900686 - Exchange-correlation energy: -4.1267106076 - Coulomb (electron-electron) energy: 17.5375637534 - Maximum deviation from MO S-orthonormality 0.1998E-14 - Minimum/Maximum MO magnitude 0.8592E+00 0.1569E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00674385 -17.1539164762 1.09E-01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992537 -0.0000007463 - Total charge density on r-space grids: -0.0000023759 - Total charge density g-space grids: -0.0000023759 - - - Core Hamiltonian energy: 12.8157929209 - Hartree energy: 17.9736924916 - Exchange-correlation energy: -4.1267937811 - Coulomb (electron-electron) energy: 17.5391552158 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8576E+00 0.1571E+01 - 5 Pulay/Diag. 0.50E+00 0.6 0.00122195 -17.1701988698 -1.63E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016294 -0.0000016294 - Core density on regular grids: 7.9999992537 -0.0000007463 - Total charge density on r-space grids: -0.0000023757 - Total charge density g-space grids: -0.0000023757 - - - Core Hamiltonian energy: 12.8188099046 - Hartree energy: 17.9747511252 - Exchange-correlation energy: -4.1268895376 - Coulomb (electron-electron) energy: 17.5407826748 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8579E+00 0.1571E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00049940 -17.1662190090 3.98E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016292 -0.0000016292 - Core density on regular grids: 7.9999992537 -0.0000007463 - Total charge density on r-space grids: -0.0000023755 - Total charge density g-space grids: -0.0000023755 - - - Core Hamiltonian energy: 12.8198939686 - Hartree energy: 17.9750721641 - Exchange-correlation energy: -4.1269229508 - Coulomb (electron-electron) energy: 17.5417252610 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 7 Pulay/Diag. 0.50E+00 0.6 0.00013057 -17.1648473193 1.37E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016292 -0.0000016292 - Core density on regular grids: 7.9999992537 -0.0000007463 - Total charge density on r-space grids: -0.0000023755 - Total charge density g-space grids: -0.0000023755 - - - Core Hamiltonian energy: 12.8200566777 - Hartree energy: 17.9751012706 - Exchange-correlation energy: -4.1269367786 - Coulomb (electron-electron) energy: 17.5422308964 - Maximum deviation from MO S-orthonormality 0.8882E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 8 Pulay/Diag. 0.50E+00 0.6 0.00007046 -17.1646693316 1.78E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016292 -0.0000016292 - Core density on regular grids: 7.9999992537 -0.0000007463 - Total charge density on r-space grids: -0.0000023755 - Total charge density g-space grids: -0.0000023755 - - - Core Hamiltonian energy: 12.8199683271 - Hartree energy: 17.9752191742 - Exchange-correlation energy: -4.1269440441 - Coulomb (electron-electron) energy: 17.5426813422 - Maximum deviation from MO S-orthonormality 0.9992E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 9 Pulay/Diag. 0.50E+00 0.6 0.00006269 -17.1646470441 2.23E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016292 -0.0000016292 - Core density on regular grids: 7.9999992537 -0.0000007463 - Total charge density on r-space grids: -0.0000023755 - Total charge density g-space grids: -0.0000023755 - - - Core Hamiltonian energy: 12.8200466920 - Hartree energy: 17.9751962803 - Exchange-correlation energy: -4.1269431279 - Coulomb (electron-electron) energy: 17.5428198089 - Maximum deviation from MO S-orthonormality 0.1443E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1570E+01 - 10 Pulay/Diag. 0.50E+00 0.6 0.00001888 -17.1645906569 5.64E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016292 -0.0000016292 - Core density on regular grids: 7.9999992537 -0.0000007463 - Total charge density on r-space grids: -0.0000023755 - Total charge density g-space grids: -0.0000023755 - - - Core Hamiltonian energy: 12.8199890187 - Hartree energy: 17.9752123457 - Exchange-correlation energy: -4.1269427051 - Coulomb (electron-electron) energy: 17.5428999948 - Maximum deviation from MO S-orthonormality 0.1998E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1570E+01 - 11 Pulay/Diag. 0.50E+00 0.6 0.00000912 -17.1646318420 -4.12E-05 - - *** SCF run converged in 11 steps *** - - - Electronic density on regular grids: -8.0000016292 -0.0000016292 - Core density on regular grids: 7.9999992537 -0.0000007463 - Total charge density on r-space grids: -0.0000023755 - Total charge density g-space grids: -0.0000023755 - - Overlap energy of the core charge distribution: 0.00000004463412 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.81998901870656 - Hartree energy: 17.97521234570055 - Exchange-correlation energy: -4.12694270511884 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54289999483278 - - Total energy: -17.16463184199246 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_7.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626276 -0.626276 - 2 H 2 0.686704 0.313296 - 3 H 2 0.687020 0.312980 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67259283207214 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.477062 -0.477062 - 2 H 2 0.762233 0.237767 - 3 H 2 0.760705 0.239295 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700027 - 2 H 0.350353 - 3 H 0.349672 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.16504199 Y= 1.90758855 Z= -1.02413533 Total= 2.17140188 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90557169 -0.46815946 -0.32327285 -0.24927576 - Fermi Energy [eV] : -6.783138 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016292 -0.0000016292 - Core density on regular grids: 7.9999992537 -0.0000007463 - Total charge density on r-space grids: -0.0000023755 - Total charge density g-space grids: -0.0000023755 - - - Core Hamiltonian energy: 12.8200005019 - Hartree energy: 17.9752144684 - Exchange-correlation energy: -4.1269435003 - Coulomb (electron-electron) energy: 17.5429568441 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.022291 0.262375 -0.138580 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.056751 0.678237 -0.356033 - 1 1 gth_ppl 0.010801 -0.130874 0.068283 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.010597 0.128731 -0.067075 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.119628 1.391586 -0.735784 - 1 1 rho_elec 0.199072 -2.328723 1.232803 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total 0.000605 0.001333 0.003614 - - 2 2 overlap -0.057995 -0.218081 -0.082144 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.165535 -0.583466 -0.246584 - 2 2 gth_ppl 0.030589 0.110923 0.044597 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.031387 -0.110711 -0.046710 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.022086 -0.073913 -0.033746 - 2 2 rho_elec 0.246436 0.875579 0.364894 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total 0.000022 0.000331 0.000306 - - 3 2 overlap 0.080286 -0.044294 0.220724 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.222286 -0.094771 0.602617 - 3 2 gth_ppl -0.041390 0.019951 -0.112880 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.041984 -0.018020 0.113785 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.028900 -0.009734 0.077001 - 3 2 rho_elec -0.332167 0.146764 -0.901980 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total -0.000101 -0.000105 -0.000733 - - Sum of total 0.000526 0.001560 0.003187 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164619031245362 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H -0.00002187 -0.00033108 -0.00030600 - 3 2 H 0.00010067 0.00010486 0.00073277 - SUM OF ATOMIC FORCES 0.00007880 -0.00022622 0.00042676 0.00048940 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016470 -0.0000016470 - Core density on regular grids: 7.9999993150 -0.0000006850 - Total charge density on r-space grids: -0.0000023320 - Total charge density g-space grids: -0.0000023320 - - - Core Hamiltonian energy: 13.0941227382 - Hartree energy: 17.7608047184 - Exchange-correlation energy: -4.1779586537 - Coulomb (electron-electron) energy: 17.8213562604 - Maximum deviation from MO S-orthonormality 0.3504E-15 - Minimum/Maximum MO magnitude 0.8574E+00 0.1789E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.24313246 -17.1559216825 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016060 -0.0000016060 - Core density on regular grids: 7.9999993150 -0.0000006850 - Total charge density on r-space grids: -0.0000022910 - Total charge density g-space grids: -0.0000022910 - - - Core Hamiltonian energy: 12.5113284725 - Hartree energy: 17.9794993871 - Exchange-correlation energy: -4.1352516531 - Coulomb (electron-electron) energy: 17.5888226340 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8266E+00 0.1554E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.08484187 -17.4773142789 -3.21E-01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016360 -0.0000016360 - Core density on regular grids: 7.9999993150 -0.0000006850 - Total charge density on r-space grids: -0.0000023210 - Total charge density g-space grids: -0.0000023210 - - - Core Hamiltonian energy: 12.9228040608 - Hartree energy: 17.9533616078 - Exchange-correlation energy: -4.1365308443 - Coulomb (electron-electron) energy: 17.6047057637 - Maximum deviation from MO S-orthonormality 0.2665E-14 - Minimum/Maximum MO magnitude 0.8648E+00 0.1571E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.03303578 -17.0932556610 3.84E-01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016324 -0.0000016324 - Core density on regular grids: 7.9999993150 -0.0000006850 - Total charge density on r-space grids: -0.0000023174 - Total charge density g-space grids: -0.0000023174 - - - Core Hamiltonian energy: 12.8308664055 - Hartree energy: 17.9588023332 - Exchange-correlation energy: -4.1348541033 - Coulomb (electron-electron) energy: 17.5938668675 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8562E+00 0.1582E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00640358 -17.1780758500 -8.48E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016334 -0.0000016334 - Core density on regular grids: 7.9999993150 -0.0000006850 - Total charge density on r-space grids: -0.0000023184 - Total charge density g-space grids: -0.0000023184 - - - Core Hamiltonian energy: 12.8499415714 - Hartree energy: 17.9571952657 - Exchange-correlation energy: -4.1347678531 - Coulomb (electron-electron) energy: 17.5927518843 - Maximum deviation from MO S-orthonormality 0.1665E-14 - Minimum/Maximum MO magnitude 0.8579E+00 0.1580E+01 - 5 Pulay/Diag. 0.50E+00 0.6 0.00089136 -17.1605215013 1.76E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016335 -0.0000016335 - Core density on regular grids: 7.9999993150 -0.0000006850 - Total charge density on r-space grids: -0.0000023185 - Total charge density g-space grids: -0.0000023185 - - - Core Hamiltonian energy: 12.8476197353 - Hartree energy: 17.9564907420 - Exchange-correlation energy: -4.1346552519 - Coulomb (electron-electron) energy: 17.5915527109 - Maximum deviation from MO S-orthonormality 0.9389E-15 - Minimum/Maximum MO magnitude 0.8577E+00 0.1581E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00034962 -17.1634352599 -2.91E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016336 -0.0000016336 - Core density on regular grids: 7.9999993150 -0.0000006850 - Total charge density on r-space grids: -0.0000023187 - Total charge density g-space grids: -0.0000023187 - - - Core Hamiltonian energy: 12.8468868825 - Hartree energy: 17.9562446580 - Exchange-correlation energy: -4.1346019565 - Coulomb (electron-electron) energy: 17.5908509724 - Maximum deviation from MO S-orthonormality 0.5551E-15 - Minimum/Maximum MO magnitude 0.8576E+00 0.1581E+01 - 7 Pulay/Diag. 0.50E+00 0.6 0.00008861 -17.1643609013 -9.26E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016336 -0.0000016336 - Core density on regular grids: 7.9999993150 -0.0000006850 - Total charge density on r-space grids: -0.0000023186 - Total charge density g-space grids: -0.0000023186 - - - Core Hamiltonian energy: 12.8467350606 - Hartree energy: 17.9562411454 - Exchange-correlation energy: -4.1345758117 - Coulomb (electron-electron) energy: 17.5905148651 - Maximum deviation from MO S-orthonormality 0.1233E-14 - Minimum/Maximum MO magnitude 0.8576E+00 0.1581E+01 - 8 Pulay/Diag. 0.50E+00 0.6 0.00004162 -17.1644900910 -1.29E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016336 -0.0000016336 - Core density on regular grids: 7.9999993150 -0.0000006850 - Total charge density on r-space grids: -0.0000023186 - Total charge density g-space grids: -0.0000023186 - - - Core Hamiltonian energy: 12.8468120633 - Hartree energy: 17.9561535883 - Exchange-correlation energy: -4.1345539117 - Coulomb (electron-electron) energy: 17.5901541847 - Maximum deviation from MO S-orthonormality 0.2220E-14 - Minimum/Maximum MO magnitude 0.8576E+00 0.1581E+01 - 9 Pulay/Diag. 0.50E+00 0.6 0.00004763 -17.1644787454 1.13E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016336 -0.0000016336 - Core density on regular grids: 7.9999993150 -0.0000006850 - Total charge density on r-space grids: -0.0000023186 - Total charge density g-space grids: -0.0000023186 - - - Core Hamiltonian energy: 12.8467575942 - Hartree energy: 17.9561680825 - Exchange-correlation energy: -4.1345479962 - Coulomb (electron-electron) energy: 17.5900501395 - Maximum deviation from MO S-orthonormality 0.8882E-15 - Minimum/Maximum MO magnitude 0.8576E+00 0.1581E+01 - 10 Pulay/Diag. 0.50E+00 0.6 0.00001375 -17.1645128048 -3.41E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016336 -0.0000016336 - Core density on regular grids: 7.9999993150 -0.0000006850 - Total charge density on r-space grids: -0.0000023186 - Total charge density g-space grids: -0.0000023186 - - - Core Hamiltonian energy: 12.8467961138 - Hartree energy: 17.9561580090 - Exchange-correlation energy: -4.1345452513 - Coulomb (electron-electron) energy: 17.5899905688 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8576E+00 0.1581E+01 - 11 Pulay/Diag. 0.50E+00 0.6 0.00000641 -17.1644816139 3.12E-05 - - *** SCF run converged in 11 steps *** - - - Electronic density on regular grids: -8.0000016336 -0.0000016336 - Core density on regular grids: 7.9999993150 -0.0000006850 - Total charge density on r-space grids: -0.0000023186 - Total charge density g-space grids: -0.0000023186 - - Overlap energy of the core charge distribution: 0.00000006054819 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.84679611378764 - Hartree energy: 17.95615800896868 - Exchange-correlation energy: -4.13454525128124 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.58999056876948 - - Total energy: -17.16448161389157 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_7.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.625058 -0.625058 - 2 H 2 0.687457 0.312543 - 3 H 2 0.687486 0.312514 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.552 -0.552 - 2 H 2 1.000 0.724 0.276 - 3 H 2 1.000 0.724 0.276 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.70528416569326 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.472121 -0.472121 - 2 H 2 0.763691 0.236309 - 3 H 2 0.764189 0.235811 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.702788 - 2 H 0.351315 - 3 H 0.351471 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.15241724 Y= 1.90650415 Z= -1.02434734 Total= 2.16962590 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90929924 -0.47045693 -0.32429963 -0.25007082 - Fermi Energy [eV] : -6.804773 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016336 -0.0000016336 - Core density on regular grids: 7.9999993150 -0.0000006850 - Total charge density on r-space grids: -0.0000023186 - Total charge density g-space grids: -0.0000023186 - - - Core Hamiltonian energy: 12.8467900838 - Hartree energy: 17.9561570257 - Exchange-correlation energy: -4.1345426309 - Coulomb (electron-electron) energy: 17.5899455359 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.021551 0.266931 -0.142799 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.056274 0.693820 -0.371880 - 1 1 gth_ppl 0.010992 -0.134823 0.072377 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.010836 0.132867 -0.071317 - 1 1 core_overlap -0.000000 0.000001 -0.000000 - 1 1 rho_core -0.113255 1.396119 -0.745448 - 1 1 rho_elec 0.189585 -2.347482 1.255688 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total -0.001340 0.007433 -0.003379 - - 2 2 overlap -0.060105 -0.220829 -0.081705 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.172032 -0.593476 -0.246573 - 2 2 gth_ppl 0.032040 0.113592 0.044908 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.033017 -0.113725 -0.047360 - 2 2 core_overlap -0.000000 -0.000001 -0.000000 - 2 2 rho_core -0.024532 -0.081307 -0.037580 - 2 2 rho_elec 0.256200 0.890512 0.364987 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.001446 -0.005234 -0.003322 - - 3 2 overlap 0.081656 -0.046102 0.224504 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.228306 -0.100345 0.618453 - 3 2 gth_ppl -0.043032 0.021231 -0.117285 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.043853 -0.019142 0.118676 - 3 2 core_overlap 0.000000 -0.000000 0.000001 - 3 2 rho_core 0.034133 -0.011504 0.090112 - 3 2 rho_elec -0.340958 0.154927 -0.925155 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total 0.003959 -0.000935 0.009306 - - Sum of total 0.001173 0.001265 0.002604 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164486006851885 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00144552 0.00523374 0.00332230 - 3 2 H -0.00395867 0.00093457 -0.00930607 - SUM OF ATOMIC FORCES -0.00251315 0.00616831 -0.00598377 0.00895374 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016261 -0.0000016261 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023698 - Total charge density g-space grids: -0.0000023698 - - - Core Hamiltonian energy: 12.7447903289 - Hartree energy: 18.0376245069 - Exchange-correlation energy: -4.1132775494 - Coulomb (electron-electron) energy: 17.4695276375 - Maximum deviation from MO S-orthonormality 0.2220E-15 - Minimum/Maximum MO magnitude 0.8577E+00 0.1527E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.07062537 -17.1637532139 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016392 -0.0000016392 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023829 - Total charge density g-space grids: -0.0000023829 - - - Core Hamiltonian energy: 12.9345447352 - Hartree energy: 17.9649627210 - Exchange-correlation energy: -4.1272848807 - Coulomb (electron-electron) energy: 17.5462069855 - Maximum deviation from MO S-orthonormality 0.2220E-14 - Minimum/Maximum MO magnitude 0.8686E+00 0.1579E+01 - 2 Pulay/Diag. 0.50E+00 0.6 0.02871434 -17.0606679249 1.03E-01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016287 -0.0000016287 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023724 - Total charge density g-space grids: -0.0000023724 - - - Core Hamiltonian energy: 12.7965567826 - Hartree energy: 17.9742352238 - Exchange-correlation energy: -4.1268867842 - Coulomb (electron-electron) energy: 17.5415032728 - Maximum deviation from MO S-orthonormality 0.3553E-14 - Minimum/Maximum MO magnitude 0.8556E+00 0.1575E+01 - 3 Pulay/Diag. 0.50E+00 0.6 0.01078719 -17.1889852782 -1.28E-01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016299 -0.0000016299 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023736 - Total charge density g-space grids: -0.0000023736 - - - Core Hamiltonian energy: 12.8263464365 - Hartree energy: 17.9729203916 - Exchange-correlation energy: -4.1274093212 - Coulomb (electron-electron) energy: 17.5449326640 - Maximum deviation from MO S-orthonormality 0.2109E-14 - Minimum/Maximum MO magnitude 0.8584E+00 0.1571E+01 - 4 Pulay/Diag. 0.50E+00 0.6 0.00191652 -17.1610329933 2.80E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023733 - Total charge density g-space grids: -0.0000023733 - - - Core Hamiltonian energy: 12.8207953842 - Hartree energy: 17.9734839352 - Exchange-correlation energy: -4.1274326595 - Coulomb (electron-electron) energy: 17.5453247313 - Maximum deviation from MO S-orthonormality 0.1665E-14 - Minimum/Maximum MO magnitude 0.8579E+00 0.1571E+01 - 5 Pulay/Diag. 0.50E+00 0.5 0.00030590 -17.1660438404 -5.01E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016295 -0.0000016295 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023732 - Total charge density g-space grids: -0.0000023732 - - - Core Hamiltonian energy: 12.8215860273 - Hartree energy: 17.9737471241 - Exchange-correlation energy: -4.1274615386 - Coulomb (electron-electron) energy: 17.5457383021 - Maximum deviation from MO S-orthonormality 0.2554E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00012515 -17.1650188875 1.02E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016295 -0.0000016295 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023732 - Total charge density g-space grids: -0.0000023732 - - - Core Hamiltonian energy: 12.8218584861 - Hartree energy: 17.9738290181 - Exchange-correlation energy: -4.1274724377 - Coulomb (electron-electron) energy: 17.5459756875 - Maximum deviation from MO S-orthonormality 0.2220E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 7 Pulay/Diag. 0.50E+00 0.6 0.00003194 -17.1646754338 3.43E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016295 -0.0000016295 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023732 - Total charge density g-space grids: -0.0000023732 - - - Core Hamiltonian energy: 12.8219022906 - Hartree energy: 17.9738353459 - Exchange-correlation energy: -4.1274772463 - Coulomb (electron-electron) energy: 17.5460993614 - Maximum deviation from MO S-orthonormality 0.1360E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 8 Pulay/Diag. 0.50E+00 0.6 0.00001694 -17.1646301101 4.53E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016295 -0.0000016295 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023732 - Total charge density g-space grids: -0.0000023732 - - - Core Hamiltonian energy: 12.8218796031 - Hartree energy: 17.9738654032 - Exchange-correlation energy: -4.1274803582 - Coulomb (electron-electron) energy: 17.5462160220 - Maximum deviation from MO S-orthonormality 0.2331E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 9 Pulay/Diag. 0.50E+00 0.6 0.00001609 -17.1646258522 4.26E-06 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016295 -0.0000016295 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023732 - Total charge density g-space grids: -0.0000023732 - - - Core Hamiltonian energy: 12.8218991188 - Hartree energy: 17.9738598065 - Exchange-correlation energy: -4.1274806058 - Coulomb (electron-electron) energy: 17.5462508594 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 10 Pulay/Diag. 0.50E+00 0.6 0.00000478 -17.1646121808 1.37E-05 - - *** SCF run converged in 10 steps *** - - - Electronic density on regular grids: -8.0000016295 -0.0000016295 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023732 - Total charge density g-space grids: -0.0000023732 - - Overlap energy of the core charge distribution: 0.00000004560945 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82189911881336 - Hartree energy: 17.97385980647512 - Exchange-correlation energy: -4.12748060578110 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54625085936642 - - Total energy: -17.16461218079801 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_7.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626193 -0.626193 - 2 H 2 0.686757 0.313243 - 3 H 2 0.687050 0.312950 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67489397998521 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476714 -0.476714 - 2 H 2 0.762338 0.237662 - 3 H 2 0.760949 0.239051 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700221 - 2 H 0.350420 - 3 H 0.349798 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.16414640 Y= 1.90751120 Z= -1.02415111 Total= 2.17127348 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90583320 -0.46832172 -0.32334388 -0.24933064 - Fermi Energy [eV] : -6.784632 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016295 -0.0000016295 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023732 - Total charge density g-space grids: -0.0000023732 - - - Core Hamiltonian energy: 12.8218848490 - Hartree energy: 17.9738665612 - Exchange-correlation energy: -4.1274807545 - Coulomb (electron-electron) energy: 17.5462841770 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.022240 0.262698 -0.138878 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.056720 0.679338 -0.357147 - 1 1 gth_ppl 0.010814 -0.131152 0.068568 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.010614 0.129024 -0.067373 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.119176 1.391903 -0.736463 - 1 1 rho_elec 0.198407 -2.330054 1.234430 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total 0.000471 0.001757 0.003136 - - 2 2 overlap -0.058143 -0.218277 -0.082114 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.165992 -0.584178 -0.246589 - 2 2 gth_ppl 0.030691 0.111113 0.044620 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.031502 -0.110926 -0.046758 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.022254 -0.074430 -0.034017 - 2 2 rho_elec 0.247123 0.876643 0.364908 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.000077 -0.000056 0.000051 - - 3 2 overlap 0.080383 -0.044421 0.220992 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.222712 -0.095160 0.603736 - 3 2 gth_ppl -0.041505 0.020040 -0.113188 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.042116 -0.018098 0.114131 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.029262 -0.009854 0.077924 - 3 2 rho_elec -0.332788 0.147334 -0.903618 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total 0.000181 -0.000159 -0.000022 - - Sum of total 0.000574 0.001542 0.003165 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164619844525824 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00007723 0.00005570 -0.00005096 - 3 2 H -0.00018055 0.00015926 0.00002228 - SUM OF ATOMIC FORCES -0.00010332 0.00021496 -0.00002867 0.00024022 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016263 -0.0000016263 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023700 - Total charge density g-space grids: -0.0000023700 - - - Core Hamiltonian energy: 12.7961608658 - Hartree energy: 17.9950912826 - Exchange-correlation energy: -4.1228978747 - Coulomb (electron-electron) energy: 17.5216574434 - Maximum deviation from MO S-orthonormality 0.4441E-15 - Minimum/Maximum MO magnitude 0.8576E+00 0.1559E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.02136322 -17.1645362267 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016318 -0.0000016318 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023754 - Total charge density g-space grids: -0.0000023754 - - - Core Hamiltonian energy: 12.8593531312 - Hartree energy: 17.9708934492 - Exchange-correlation energy: -4.1275133511 - Coulomb (electron-electron) energy: 17.5469008627 - Maximum deviation from MO S-orthonormality 0.1998E-14 - Minimum/Maximum MO magnitude 0.8615E+00 0.1574E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00960997 -17.1301572711 3.44E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016293 -0.0000016293 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023730 - Total charge density g-space grids: -0.0000023730 - - - Core Hamiltonian energy: 12.8132514337 - Hartree energy: 17.9738388597 - Exchange-correlation energy: -4.1273318918 - Coulomb (electron-electron) energy: 17.5450312687 - Maximum deviation from MO S-orthonormality 0.2554E-14 - Minimum/Maximum MO magnitude 0.8572E+00 0.1572E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00342790 -17.1731320987 -4.30E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023733 - Total charge density g-space grids: -0.0000023733 - - - Core Hamiltonian energy: 12.8229611594 - Hartree energy: 17.9735795534 - Exchange-correlation energy: -4.1274620086 - Coulomb (electron-electron) energy: 17.5459106559 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8581E+00 0.1571E+01 - 4 Pulay/Diag. 0.50E+00 0.6 0.00053858 -17.1638117961 9.32E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016295 -0.0000016295 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023732 - Total charge density g-space grids: -0.0000023732 - - - Core Hamiltonian energy: 12.8215915440 - Hartree energy: 17.9737403182 - Exchange-correlation energy: -4.1274697891 - Coulomb (electron-electron) energy: 17.5460277114 - Maximum deviation from MO S-orthonormality 0.3775E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 5 Pulay/Diag. 0.50E+00 0.6 0.00009558 -17.1650284272 -1.22E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016295 -0.0000016295 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023732 - Total charge density g-space grids: -0.0000023732 - - - Core Hamiltonian energy: 12.8218198406 - Hartree energy: 17.9738147889 - Exchange-correlation energy: -4.1274791440 - Coulomb (electron-electron) energy: 17.5461503612 - Maximum deviation from MO S-orthonormality 0.1110E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00003751 -17.1647350148 2.93E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016295 -0.0000016295 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023732 - Total charge density g-space grids: -0.0000023732 - - - Core Hamiltonian energy: 12.8218966583 - Hartree energy: 17.9738414166 - Exchange-correlation energy: -4.1274830403 - Coulomb (electron-electron) energy: 17.5462238541 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 7 Pulay/Diag. 0.50E+00 0.6 0.00001011 -17.1646354657 9.95E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016295 -0.0000016295 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023732 - Total charge density g-space grids: -0.0000023732 - - - Core Hamiltonian energy: 12.8219126838 - Hartree energy: 17.9738417535 - Exchange-correlation energy: -4.1274847854 - Coulomb (electron-electron) energy: 17.5462605046 - Maximum deviation from MO S-orthonormality 0.3109E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 8 Pulay/Diag. 0.50E+00 0.6 0.00000481 -17.1646208484 1.46E-05 - - *** SCF run converged in 8 steps *** - - - Electronic density on regular grids: -8.0000016295 -0.0000016295 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023732 - Total charge density g-space grids: -0.0000023732 - - Overlap energy of the core charge distribution: 0.00000004561947 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82191268380875 - Hartree energy: 17.97384175350572 - Exchange-correlation energy: -4.12748478540555 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54626050462851 - - Total energy: -17.16462084838644 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_7.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626195 -0.626195 - 2 H 2 0.686756 0.313244 - 3 H 2 0.687049 0.312951 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67491722094079 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476711 -0.476711 - 2 H 2 0.762338 0.237662 - 3 H 2 0.760950 0.239050 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700227 - 2 H 0.350422 - 3 H 0.349802 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.16413788 Y= 1.90751916 Z= -1.02415754 Total= 2.17128286 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90583877 -0.46832632 -0.32334774 -0.24933422 - Fermi Energy [eV] : -6.784729 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016295 -0.0000016295 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023731 - Total charge density g-space grids: -0.0000023731 - - - Core Hamiltonian energy: 12.8219035773 - Hartree energy: 17.9738534190 - Exchange-correlation energy: -4.1274863406 - Coulomb (electron-electron) energy: 17.5463190246 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.022240 0.262703 -0.138882 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.056720 0.679349 -0.357158 - 1 1 gth_ppl 0.010815 -0.131155 0.068571 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.010615 0.129027 -0.067376 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.119170 1.391907 -0.736469 - 1 1 rho_elec 0.198399 -2.330070 1.234446 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total 0.000469 0.001762 0.003131 - - 2 2 overlap -0.058145 -0.218280 -0.082114 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.165997 -0.584186 -0.246589 - 2 2 gth_ppl 0.030692 0.111115 0.044620 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.031503 -0.110928 -0.046759 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.022255 -0.074435 -0.034020 - 2 2 rho_elec 0.247130 0.876654 0.364910 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.000078 -0.000060 0.000048 - - 3 2 overlap 0.080385 -0.044423 0.220996 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.222716 -0.095164 0.603747 - 3 2 gth_ppl -0.041506 0.020041 -0.113192 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.042118 -0.018099 0.114135 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.029266 -0.009855 0.077933 - 3 2 rho_elec -0.332795 0.147340 -0.903635 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total 0.000184 -0.000160 -0.000014 - - Sum of total 0.000575 0.001542 0.003165 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164619844622784 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00007844 0.00006016 -0.00004806 - 3 2 H -0.00018363 0.00015984 0.00001448 - SUM OF ATOMIC FORCES -0.00010519 0.00022000 -0.00003358 0.00024616 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016321 -0.0000016321 - Core density on regular grids: 7.9999992564 -0.0000007436 - Total charge density on r-space grids: -0.0000023758 - Total charge density g-space grids: -0.0000023758 - - - Core Hamiltonian energy: 12.8518136981 - Hartree energy: 17.9494183687 - Exchange-correlation energy: -4.1328423738 - Coulomb (electron-electron) energy: 17.5750989601 - Maximum deviation from MO S-orthonormality 0.6661E-15 - Minimum/Maximum MO magnitude 0.8583E+00 0.1588E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.02645495 -17.1645008073 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016264 -0.0000016264 - Core density on regular grids: 7.9999992564 -0.0000007436 - Total charge density on r-space grids: -0.0000023700 - Total charge density g-space grids: -0.0000023700 - - - Core Hamiltonian energy: 12.7789816376 - Hartree energy: 17.9771774268 - Exchange-correlation energy: -4.1275086878 - Coulomb (electron-electron) energy: 17.5459132953 - Maximum deviation from MO S-orthonormality 0.3775E-14 - Minimum/Maximum MO magnitude 0.8540E+00 0.1568E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.01099479 -17.2042401237 -3.97E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016297 -0.0000016297 - Core density on regular grids: 7.9999992564 -0.0000007436 - Total charge density on r-space grids: -0.0000023733 - Total charge density g-space grids: -0.0000023733 - - - Core Hamiltonian energy: 12.8318523214 - Hartree energy: 17.9737489339 - Exchange-correlation energy: -4.1277004486 - Coulomb (electron-electron) energy: 17.5479857337 - Maximum deviation from MO S-orthonormality 0.2220E-14 - Minimum/Maximum MO magnitude 0.8589E+00 0.1570E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00403937 -17.1549896936 4.93E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016293 -0.0000016293 - Core density on regular grids: 7.9999992564 -0.0000007436 - Total charge density on r-space grids: -0.0000023730 - Total charge density g-space grids: -0.0000023730 - - - Core Hamiltonian energy: 12.8204594725 - Hartree energy: 17.9741635185 - Exchange-correlation energy: -4.1275280571 - Coulomb (electron-electron) energy: 17.5468426427 - Maximum deviation from MO S-orthonormality 0.1665E-14 - Minimum/Maximum MO magnitude 0.8579E+00 0.1571E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00068028 -17.1657955664 -1.08E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016295 -0.0000016295 - Core density on regular grids: 7.9999992564 -0.0000007436 - Total charge density on r-space grids: -0.0000023731 - Total charge density g-space grids: -0.0000023731 - - - Core Hamiltonian energy: 12.8223081190 - Hartree energy: 17.9739685642 - Exchange-correlation energy: -4.1275173507 - Coulomb (electron-electron) energy: 17.5467013451 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 5 Pulay/Diag. 0.50E+00 0.5 0.00011138 -17.1641311678 1.66E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016295 -0.0000016295 - Core density on regular grids: 7.9999992564 -0.0000007436 - Total charge density on r-space grids: -0.0000023731 - Total charge density g-space grids: -0.0000023731 - - - Core Hamiltonian energy: 12.8220290693 - Hartree energy: 17.9738793702 - Exchange-correlation energy: -4.1275040759 - Coulomb (electron-electron) energy: 17.5465516055 - Maximum deviation from MO S-orthonormality 0.2220E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00004418 -17.1644861367 -3.55E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016295 -0.0000016295 - Core density on regular grids: 7.9999992564 -0.0000007436 - Total charge density on r-space grids: -0.0000023731 - Total charge density g-space grids: -0.0000023731 - - - Core Hamiltonian energy: 12.8219363566 - Hartree energy: 17.9738487040 - Exchange-correlation energy: -4.1274980210 - Coulomb (electron-electron) energy: 17.5464641224 - Maximum deviation from MO S-orthonormality 0.2109E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 7 Pulay/Diag. 0.50E+00 0.6 0.00001123 -17.1646034607 -1.17E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016295 -0.0000016295 - Core density on regular grids: 7.9999992564 -0.0000007436 - Total charge density on r-space grids: -0.0000023731 - Total charge density g-space grids: -0.0000023731 - - - Core Hamiltonian energy: 12.8219179062 - Hartree energy: 17.9738481259 - Exchange-correlation energy: -4.1274950938 - Coulomb (electron-electron) energy: 17.5464207710 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 8 Pulay/Diag. 0.50E+00 0.6 0.00000553 -17.1646195619 -1.61E-05 - - *** SCF run converged in 8 steps *** - - - Electronic density on regular grids: -8.0000016295 -0.0000016295 - Core density on regular grids: 7.9999992564 -0.0000007436 - Total charge density on r-space grids: -0.0000023731 - Total charge density g-space grids: -0.0000023731 - - Overlap energy of the core charge distribution: 0.00000004562944 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82191790622864 - Hartree energy: 17.97384812588499 - Exchange-correlation energy: -4.12749509375833 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54642077097708 - - Total energy: -17.16461956193009 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_7.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626180 -0.626180 - 2 H 2 0.686763 0.313237 - 3 H 2 0.687057 0.312943 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67494494899152 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476702 -0.476702 - 2 H 2 0.762341 0.237659 - 3 H 2 0.760956 0.239044 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700210 - 2 H 0.350416 - 3 H 0.349792 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.16412037 Y= 1.90747543 Z= -1.02412081 Total= 2.17122580 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90582637 -0.46831267 -0.32333204 -0.24931904 - Fermi Energy [eV] : -6.784316 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016295 -0.0000016295 - Core density on regular grids: 7.9999992564 -0.0000007436 - Total charge density on r-space grids: -0.0000023731 - Total charge density g-space grids: -0.0000023731 - - - Core Hamiltonian energy: 12.8219280169 - Hartree energy: 17.9738344469 - Exchange-correlation energy: -4.1274918080 - Coulomb (electron-electron) energy: 17.5463508966 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.022239 0.262700 -0.138882 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.056719 0.679359 -0.357169 - 1 1 gth_ppl 0.010815 -0.131158 0.068574 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.010615 0.129029 -0.067378 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.119166 1.391906 -0.736476 - 1 1 rho_elec 0.198392 -2.330074 1.234459 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total 0.000468 0.001763 0.003127 - - 2 2 overlap -0.058145 -0.218277 -0.082111 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.166001 -0.584191 -0.246588 - 2 2 gth_ppl 0.030693 0.111116 0.044620 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.031504 -0.110930 -0.046759 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.022257 -0.074441 -0.034021 - 2 2 rho_elec 0.247135 0.876662 0.364906 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.000078 -0.000061 0.000047 - - 3 2 overlap 0.080384 -0.044423 0.220993 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.222720 -0.095167 0.603757 - 3 2 gth_ppl -0.041507 0.020041 -0.113194 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.042118 -0.018099 0.114137 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.029270 -0.009858 0.077944 - 3 2 rho_elec -0.332799 0.147346 -0.903648 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total 0.000185 -0.000160 -0.000010 - - Sum of total 0.000575 0.001541 0.003165 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164619844558686 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00007842 0.00006106 -0.00004713 - 3 2 H -0.00018542 0.00016032 0.00001007 - SUM OF ATOMIC FORCES -0.00010699 0.00022138 -0.00003705 0.00024866 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - ******************************************************************************* - *** BRENT - NUMBER OF ENERGY EVALUATIONS : 5 *** - ******************************************************************************* - - -------- Informations at step = 7 ------------ - Optimization Method = CG - Total Energy = -17.1646198446 - Real energy change = -0.0000008134 - Decrease in energy = YES - Used time = 61.611 - - Convergence check : - Max. step size = 0.0014228446 - Conv. limit for step size = 0.0010000000 - Convergence in step size = NO - RMS step size = 0.0006717304 - Conv. limit for RMS step = 0.0010000000 - Convergence in RMS step = YES - Max. gradient = 0.0006671286 - Conv. limit for gradients = 0.0010000000 - Conv. in gradients = YES - RMS gradient = 0.0003149540 - Conv. limit for RMS grad. = 0.0010000000 - Conv. in RMS gradients = YES - --------------------------------------------------- - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016286 -0.0000016286 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023723 - Total charge density g-space grids: -0.0000023723 - - - Core Hamiltonian energy: 12.8119862984 - Hartree energy: 17.9819946310 - Exchange-correlation energy: -4.1256969676 - Coulomb (electron-electron) energy: 17.5366845516 - Maximum deviation from MO S-orthonormality 0.2220E-15 - Minimum/Maximum MO magnitude 0.8579E+00 0.1566E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00878424 -17.1646065386 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016305 -0.0000016305 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023742 - Total charge density g-space grids: -0.0000023742 - - - Core Hamiltonian energy: 12.8362797970 - Hartree energy: 17.9727164363 - Exchange-correlation energy: -4.1274798510 - Coulomb (electron-electron) energy: 17.5464403703 - Maximum deviation from MO S-orthonormality 0.1110E-14 - Minimum/Maximum MO magnitude 0.8594E+00 0.1572E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00367811 -17.1513741181 1.32E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016294 -0.0000016294 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023731 - Total charge density g-space grids: -0.0000023731 - - - Core Hamiltonian energy: 12.8186059798 - Hartree energy: 17.9738743933 - Exchange-correlation energy: -4.1274180678 - Coulomb (electron-electron) energy: 17.5457685738 - Maximum deviation from MO S-orthonormality 0.2665E-14 - Minimum/Maximum MO magnitude 0.8577E+00 0.1572E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00134365 -17.1678281950 -1.65E-02 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016295 -0.0000016295 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023732 - Total charge density g-space grids: -0.0000023732 - - - Core Hamiltonian energy: 12.8223916848 - Hartree energy: 17.9737393547 - Exchange-correlation energy: -4.1274761460 - Coulomb (electron-electron) energy: 17.5461537867 - Maximum deviation from MO S-orthonormality 0.1110E-14 - Minimum/Maximum MO magnitude 0.8581E+00 0.1571E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00022566 -17.1642356067 3.59E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016295 -0.0000016295 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023732 - Total charge density g-space grids: -0.0000023732 - - - Core Hamiltonian energy: 12.8217760689 - Hartree energy: 17.9738056976 - Exchange-correlation energy: -4.1274793782 - Coulomb (electron-electron) energy: 17.5462011787 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 5 Pulay/Diag. 0.50E+00 0.5 0.00003763 -17.1647881120 -5.53E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016295 -0.0000016295 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023732 - Total charge density g-space grids: -0.0000023732 - - - Core Hamiltonian energy: 12.8218703711 - Hartree energy: 17.9738365958 - Exchange-correlation energy: -4.1274833215 - Coulomb (electron-electron) energy: 17.5462513563 - Maximum deviation from MO S-orthonormality 0.2442E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00001511 -17.1646668549 1.21E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016295 -0.0000016295 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023732 - Total charge density g-space grids: -0.0000023732 - - - Core Hamiltonian energy: 12.8219023953 - Hartree energy: 17.9738469282 - Exchange-correlation energy: -4.1274849452 - Coulomb (electron-electron) energy: 17.5462806187 - Maximum deviation from MO S-orthonormality 0.1887E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 7 Pulay/Diag. 0.50E+00 0.6 0.00000390 -17.1646261219 4.07E-05 - - *** SCF run converged in 7 steps *** - - - Electronic density on regular grids: -8.0000016295 -0.0000016295 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023732 - Total charge density g-space grids: -0.0000023732 - - Overlap energy of the core charge distribution: 0.00000004561947 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82190239533294 - Hartree energy: 17.97384692821763 - Exchange-correlation energy: -4.12748494519351 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54628061872359 - - Total energy: -17.16462612193830 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_7.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626194 -0.626194 - 2 H 2 0.686756 0.313244 - 3 H 2 0.687050 0.312950 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67492255144554 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476711 -0.476711 - 2 H 2 0.762338 0.237662 - 3 H 2 0.760951 0.239049 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700224 - 2 H 0.350421 - 3 H 0.349801 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.16413794 Y= 1.90751254 Z= -1.02415454 Total= 2.17127563 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90583643 -0.46832383 -0.32334506 -0.24933174 - Fermi Energy [eV] : -6.784662 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016295 -0.0000016295 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023732 - Total charge density g-space grids: -0.0000023732 - - - Core Hamiltonian energy: 12.8219083478 - Hartree energy: 17.9738493326 - Exchange-correlation energy: -4.1274870248 - Coulomb (electron-electron) energy: 17.5463226983 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.022240 0.262702 -0.138881 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.056719 0.679349 -0.357158 - 1 1 gth_ppl 0.010815 -0.131155 0.068571 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.010615 0.129027 -0.067376 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.119172 1.391904 -0.736471 - 1 1 rho_elec 0.198400 -2.330066 1.234448 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total 0.000469 0.001761 0.003132 - - 2 2 overlap -0.058145 -0.218279 -0.082114 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.165997 -0.584185 -0.246589 - 2 2 gth_ppl 0.030692 0.111115 0.044620 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.031503 -0.110928 -0.046758 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.022255 -0.074434 -0.034020 - 2 2 rho_elec 0.247130 0.876653 0.364909 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.000078 -0.000060 0.000048 - - 3 2 overlap 0.080385 -0.044423 0.220995 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.222716 -0.095164 0.603747 - 3 2 gth_ppl -0.041506 0.020041 -0.113192 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.042117 -0.018099 0.114135 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.029266 -0.009855 0.077933 - 3 2 rho_elec -0.332794 0.147340 -0.903634 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total 0.000183 -0.000160 -0.000015 - - Sum of total 0.000575 0.001542 0.003165 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164619844627950 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00007831 0.00005980 -0.00004827 - 3 2 H -0.00018343 0.00015976 0.00001503 - SUM OF ATOMIC FORCES -0.00010512 0.00021956 -0.00003324 0.00024569 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - -------------------------- - OPTIMIZATION STEP: 8 - -------------------------- - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023732 - Total charge density g-space grids: -0.0000023732 - - - Core Hamiltonian energy: 12.8230935712 - Hartree energy: 17.9728804199 - Exchange-correlation energy: -4.1277031381 - Coulomb (electron-electron) energy: 17.5474919621 - Maximum deviation from MO S-orthonormality 0.6661E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1572E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00109478 -17.1646196473 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016293 -0.0000016293 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023730 - Total charge density g-space grids: -0.0000023730 - - - Core Hamiltonian energy: 12.8201563559 - Hartree energy: 17.9740001917 - Exchange-correlation energy: -4.1274867345 - Coulomb (electron-electron) energy: 17.5463036781 - Maximum deviation from MO S-orthonormality 0.1415E-14 - Minimum/Maximum MO magnitude 0.8578E+00 0.1571E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00044852 -17.1662206872 -1.60E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016295 -0.0000016295 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023732 - Total charge density g-space grids: -0.0000023732 - - - Core Hamiltonian energy: 12.8223114149 - Hartree energy: 17.9738506987 - Exchange-correlation energy: -4.1274946759 - Coulomb (electron-electron) energy: 17.5463843356 - Maximum deviation from MO S-orthonormality 0.7772E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00015469 -17.1642230626 2.00E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016295 -0.0000016295 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023731 - Total charge density g-space grids: -0.0000023731 - - - Core Hamiltonian energy: 12.8218532190 - Hartree energy: 17.9738649225 - Exchange-correlation energy: -4.1274877753 - Coulomb (electron-electron) energy: 17.5463386325 - Maximum deviation from MO S-orthonormality 0.2220E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00002506 -17.1646601342 -4.37E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016295 -0.0000016295 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023731 - Total charge density g-space grids: -0.0000023731 - - - Core Hamiltonian energy: 12.8219224165 - Hartree energy: 17.9738567869 - Exchange-correlation energy: -4.1274873338 - Coulomb (electron-electron) energy: 17.5463327208 - Maximum deviation from MO S-orthonormality 0.2220E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 5 Pulay/Diag. 0.50E+00 0.6 0.00000442 -17.1645986306 6.15E-05 - - *** SCF run converged in 5 steps *** - - - Electronic density on regular grids: -8.0000016295 -0.0000016295 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023731 - Total charge density g-space grids: -0.0000023731 - - Overlap energy of the core charge distribution: 0.00000004561947 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82192241648704 - Hartree energy: 17.97385678692621 - Exchange-correlation energy: -4.12748733376785 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54633272078548 - - Total energy: -17.16459863064997 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_8.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626188 -0.626188 - 2 H 2 0.686759 0.313241 - 3 H 2 0.687053 0.312947 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67492464933034 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476709 -0.476709 - 2 H 2 0.762339 0.237661 - 3 H 2 0.760952 0.239048 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700217 - 2 H 0.350419 - 3 H 0.349796 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.16413292 Y= 1.90749702 Z= -1.02413655 Total= 2.17125313 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90583020 -0.46831756 -0.32333836 -0.24932528 - Fermi Energy [eV] : -6.784486 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164598630649969 - - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992566 -0.0000007434 - Total charge density on r-space grids: -0.0000023730 - Total charge density g-space grids: -0.0000023730 - - - Core Hamiltonian energy: 12.8218594491 - Hartree energy: 17.9738722448 - Exchange-correlation energy: -4.1274612799 - Coulomb (electron-electron) energy: 17.5461540859 - Maximum deviation from MO S-orthonormality 0.6661E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00082029 -17.1646200864 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992566 -0.0000007434 - Total charge density on r-space grids: -0.0000023730 - Total charge density g-space grids: -0.0000023730 - - - Core Hamiltonian energy: 12.8214847521 - Hartree energy: 17.9740162081 - Exchange-correlation energy: -4.1274344225 - Coulomb (electron-electron) energy: 17.5459985856 - Maximum deviation from MO S-orthonormality 0.2109E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 2 Pulay/Diag. 0.50E+00 0.6 0.00006429 -17.1648239627 -2.04E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016297 -0.0000016297 - Core density on regular grids: 7.9999992566 -0.0000007434 - Total charge density on r-space grids: -0.0000023730 - Total charge density g-space grids: -0.0000023730 - - - Core Hamiltonian energy: 12.8217840126 - Hartree energy: 17.9739541729 - Exchange-correlation energy: -4.1274440527 - Coulomb (electron-electron) energy: 17.5460500042 - Maximum deviation from MO S-orthonormality 0.1221E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00002977 -17.1645963676 2.28E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992566 -0.0000007434 - Total charge density on r-space grids: -0.0000023730 - Total charge density g-space grids: -0.0000023730 - - - Core Hamiltonian energy: 12.8216555744 - Hartree energy: 17.9739867313 - Exchange-correlation energy: -4.1274377325 - Coulomb (electron-electron) energy: 17.5460138373 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00001465 -17.1646859271 -8.96E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992566 -0.0000007434 - Total charge density on r-space grids: -0.0000023730 - Total charge density g-space grids: -0.0000023730 - - - Core Hamiltonian energy: 12.8217251716 - Hartree energy: 17.9739855477 - Exchange-correlation energy: -4.1274377020 - Coulomb (electron-electron) energy: 17.5460131618 - Maximum deviation from MO S-orthonormality 0.2331E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 5 Pulay/Diag. 0.50E+00 0.6 0.00000060 -17.1646174831 6.84E-05 - - *** SCF run converged in 5 steps *** - - - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992566 -0.0000007434 - Total charge density on r-space grids: -0.0000023730 - Total charge density g-space grids: -0.0000023730 - - Overlap energy of the core charge distribution: 0.00000004553109 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82172517161861 - Hartree energy: 17.97398554767934 - Exchange-correlation energy: -4.12743770198622 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54601316177043 - - Total energy: -17.16461748307201 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_8.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626115 -0.626115 - 2 H 2 0.686796 0.313204 - 3 H 2 0.687089 0.312911 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67464713108240 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476751 -0.476751 - 2 H 2 0.762313 0.237687 - 3 H 2 0.760935 0.239065 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700057 - 2 H 0.350337 - 3 H 0.349718 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.16443099 Y= 1.90819869 Z= -1.02401988 Total= 2.17183713 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90584044 -0.46824182 -0.32340537 -0.24933202 - Fermi Energy [eV] : -6.784669 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164617483072014 - - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016299 -0.0000016299 - Core density on regular grids: 7.9999992562 -0.0000007438 - Total charge density on r-space grids: -0.0000023737 - Total charge density g-space grids: -0.0000023737 - - - Core Hamiltonian energy: 12.8213673184 - Hartree energy: 17.9742513059 - Exchange-correlation energy: -4.1273484354 - Coulomb (electron-electron) energy: 17.5454536882 - Maximum deviation from MO S-orthonormality 0.4441E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1570E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00031364 -17.1646203116 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016299 -0.0000016299 - Core density on regular grids: 7.9999992562 -0.0000007438 - Total charge density on r-space grids: -0.0000023737 - Total charge density g-space grids: -0.0000023737 - - - Core Hamiltonian energy: 12.8215240995 - Hartree energy: 17.9741908503 - Exchange-correlation energy: -4.1273595541 - Coulomb (electron-electron) energy: 17.5455179270 - Maximum deviation from MO S-orthonormality 0.1110E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00002708 -17.1645351049 8.52E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016299 -0.0000016299 - Core density on regular grids: 7.9999992562 -0.0000007438 - Total charge density on r-space grids: -0.0000023737 - Total charge density g-space grids: -0.0000023737 - - - Core Hamiltonian energy: 12.8213988224 - Hartree energy: 17.9742145717 - Exchange-correlation energy: -4.1273557404 - Coulomb (electron-electron) energy: 17.5454974912 - Maximum deviation from MO S-orthonormality 0.1110E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00001165 -17.1646328469 -9.77E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016299 -0.0000016299 - Core density on regular grids: 7.9999992562 -0.0000007438 - Total charge density on r-space grids: -0.0000023737 - Total charge density g-space grids: -0.0000023737 - - - Core Hamiltonian energy: 12.8214484376 - Hartree energy: 17.9742030474 - Exchange-correlation energy: -4.1273579790 - Coulomb (electron-electron) energy: 17.5455103206 - Maximum deviation from MO S-orthonormality 0.1110E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 4 Pulay/Diag. 0.50E+00 0.6 0.00000512 -17.1645969945 3.59E-05 - - *** SCF run converged in 4 steps *** - - - Electronic density on regular grids: -8.0000016299 -0.0000016299 - Core density on regular grids: 7.9999992562 -0.0000007438 - Total charge density on r-space grids: -0.0000023737 - Total charge density g-space grids: -0.0000023737 - - Overlap energy of the core charge distribution: 0.00000004538719 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82144843762313 - Hartree energy: 17.97420304744862 - Exchange-correlation energy: -4.12735797903980 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54551032064212 - - Total energy: -17.16459699449569 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_8.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.625997 -0.625997 - 2 H 2 0.686855 0.313145 - 3 H 2 0.687148 0.312852 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67420200638246 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476820 -0.476820 - 2 H 2 0.762272 0.237728 - 3 H 2 0.760908 0.239092 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.699797 - 2 H 0.350205 - 3 H 0.349590 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.16491069 Y= 1.90933138 Z= -1.02382365 Total= 2.17277627 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90585448 -0.46811676 -0.32351132 -0.24934064 - Fermi Energy [eV] : -6.784904 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164596994495689 - - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - ******************************************************************************* - *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 3 *** - ******************************************************************************* - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016297 -0.0000016297 - Core density on regular grids: 7.9999992566 -0.0000007434 - Total charge density on r-space grids: -0.0000023731 - Total charge density g-space grids: -0.0000023731 - - - Core Hamiltonian energy: 12.8213879737 - Hartree energy: 17.9742542001 - Exchange-correlation energy: -4.1273708664 - Coulomb (electron-electron) energy: 17.5455816703 - Maximum deviation from MO S-orthonormality 0.3331E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1570E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00283350 -17.1646191929 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016297 -0.0000016297 - Core density on regular grids: 7.9999992566 -0.0000007434 - Total charge density on r-space grids: -0.0000023731 - Total charge density g-space grids: -0.0000023731 - - - Core Hamiltonian energy: 12.8224347364 - Hartree energy: 17.9738552894 - Exchange-correlation energy: -4.1274488330 - Coulomb (electron-electron) energy: 17.5460470599 - Maximum deviation from MO S-orthonormality 0.1998E-14 - Minimum/Maximum MO magnitude 0.8581E+00 0.1571E+01 - 2 Pulay/Diag. 0.50E+00 0.6 0.00019374 -17.1640493075 5.70E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992566 -0.0000007434 - Total charge density on r-space grids: -0.0000023729 - Total charge density g-space grids: -0.0000023729 - - - Core Hamiltonian energy: 12.8215320772 - Hartree energy: 17.9741035220 - Exchange-correlation energy: -4.1274126796 - Coulomb (electron-electron) energy: 17.5458639686 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00009749 -17.1646675808 -6.18E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992566 -0.0000007434 - Total charge density on r-space grids: -0.0000023730 - Total charge density g-space grids: -0.0000023730 - - - Core Hamiltonian energy: 12.8219788225 - Hartree energy: 17.9739763612 - Exchange-correlation energy: -4.1274374804 - Coulomb (electron-electron) energy: 17.5460045879 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00005653 -17.1643727971 2.95E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992566 -0.0000007434 - Total charge density on r-space grids: -0.0000023730 - Total charge density g-space grids: -0.0000023730 - - - Core Hamiltonian energy: 12.8217131448 - Hartree energy: 17.9739821553 - Exchange-correlation energy: -4.1274373822 - Coulomb (electron-electron) energy: 17.5460061207 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 5 Pulay/Diag. 0.50E+00 0.6 0.00000194 -17.1646325824 -2.60E-04 - - *** SCF run converged in 5 steps *** - - - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992566 -0.0000007434 - Total charge density on r-space grids: -0.0000023730 - Total charge density g-space grids: -0.0000023730 - - Overlap energy of the core charge distribution: 0.00000004553109 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82171314483703 - Hartree energy: 17.97398215526517 - Exchange-correlation energy: -4.12743738215230 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54600612071463 - - Total energy: -17.16463258243385 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_8.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626115 -0.626115 - 2 H 2 0.686795 0.313205 - 3 H 2 0.687089 0.312911 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67464421981141 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476752 -0.476752 - 2 H 2 0.762313 0.237687 - 3 H 2 0.760935 0.239065 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700059 - 2 H 0.350338 - 3 H 0.349718 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.16443130 Y= 1.90820507 Z= -1.02402067 Total= 2.17184313 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90584120 -0.46824261 -0.32340640 -0.24933291 - Fermi Energy [eV] : -6.784694 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992566 -0.0000007434 - Total charge density on r-space grids: -0.0000023730 - Total charge density g-space grids: -0.0000023730 - - - Core Hamiltonian energy: 12.8217207947 - Hartree energy: 17.9739868187 - Exchange-correlation energy: -4.1274372812 - Coulomb (electron-electron) energy: 17.5460100288 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.022284 0.262816 -0.138883 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.056842 0.679682 -0.357198 - 1 1 gth_ppl 0.010837 -0.131197 0.068569 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.010633 0.129022 -0.067350 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.119376 1.392168 -0.736283 - 1 1 rho_elec 0.198771 -2.330840 1.234316 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total 0.000473 0.001652 0.003171 - - 2 2 overlap -0.058205 -0.218263 -0.082018 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.166166 -0.584141 -0.246301 - 2 2 gth_ppl 0.030720 0.111091 0.044564 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.031527 -0.110872 -0.046698 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.022254 -0.074359 -0.034032 - 2 2 rho_elec 0.247377 0.876546 0.364484 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.000054 0.000003 -0.000001 - - 3 2 overlap 0.080489 -0.044553 0.220901 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.223008 -0.095542 0.603499 - 3 2 gth_ppl -0.041557 0.020106 -0.113134 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.042159 -0.018150 0.114048 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.029263 -0.009804 0.077891 - 3 2 rho_elec -0.333220 0.147879 -0.903228 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total 0.000143 -0.000065 -0.000023 - - Sum of total 0.000562 0.001591 0.003147 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620168163019 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00005415 -0.00000331 0.00000086 - 3 2 H -0.00014338 0.00006500 0.00002295 - SUM OF ATOMIC FORCES -0.00008923 0.00006168 0.00002381 0.00011106 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992564 -0.0000007436 - Total charge density on r-space grids: -0.0000023733 - Total charge density g-space grids: -0.0000023733 - - - Core Hamiltonian energy: 12.8221546074 - Hartree energy: 17.9736303045 - Exchange-correlation energy: -4.1275118650 - Coulomb (electron-electron) energy: 17.5464947794 - Maximum deviation from MO S-orthonormality 0.6661E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1573E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00484643 -17.1646174536 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992564 -0.0000007436 - Total charge density on r-space grids: -0.0000023732 - Total charge density g-space grids: -0.0000023732 - - - Core Hamiltonian energy: 12.8203572345 - Hartree energy: 17.9743139645 - Exchange-correlation energy: -4.1273786553 - Coulomb (electron-electron) energy: 17.5456997175 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8579E+00 0.1571E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00033211 -17.1655979567 -9.81E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016299 -0.0000016299 - Core density on regular grids: 7.9999992564 -0.0000007436 - Total charge density on r-space grids: -0.0000023735 - Total charge density g-space grids: -0.0000023735 - - - Core Hamiltonian energy: 12.8219012016 - Hartree energy: 17.9738912726 - Exchange-correlation energy: -4.1274406992 - Coulomb (electron-electron) energy: 17.5460138322 - Maximum deviation from MO S-orthonormality 0.9992E-15 - Minimum/Maximum MO magnitude 0.8581E+00 0.1571E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00016712 -17.1645387255 1.06E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016298 -0.0000016298 - Core density on regular grids: 7.9999992564 -0.0000007436 - Total charge density on r-space grids: -0.0000023734 - Total charge density g-space grids: -0.0000023734 - - - Core Hamiltonian energy: 12.8211374747 - Hartree energy: 17.9741083437 - Exchange-correlation energy: -4.1273984115 - Coulomb (electron-electron) energy: 17.5457740639 - Maximum deviation from MO S-orthonormality 0.2665E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00009627 -17.1650430935 -5.04E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016298 -0.0000016298 - Core density on regular grids: 7.9999992564 -0.0000007436 - Total charge density on r-space grids: -0.0000023734 - Total charge density g-space grids: -0.0000023734 - - - Core Hamiltonian energy: 12.8215907391 - Hartree energy: 17.9740985635 - Exchange-correlation energy: -4.1273985071 - Coulomb (electron-electron) energy: 17.5457713583 - Maximum deviation from MO S-orthonormality 0.8882E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 5 Pulay/Diag. 0.50E+00 0.6 0.00000323 -17.1645997049 4.43E-04 - - *** SCF run converged in 5 steps *** - - - Electronic density on regular grids: -8.0000016298 -0.0000016298 - Core density on regular grids: 7.9999992564 -0.0000007436 - Total charge density on r-space grids: -0.0000023734 - Total charge density g-space grids: -0.0000023734 - - Overlap energy of the core charge distribution: 0.00000004545927 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82159073913375 - Hartree energy: 17.97409856348975 - Exchange-correlation energy: -4.12739850706939 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54577135832242 - - Total energy: -17.16459970490146 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_8.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626056 -0.626056 - 2 H 2 0.686826 0.313174 - 3 H 2 0.687118 0.312882 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67442928105356 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476786 -0.476786 - 2 H 2 0.762293 0.237707 - 3 H 2 0.760922 0.239078 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.699924 - 2 H 0.350269 - 3 H 0.349653 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.16467078 Y= 1.90875656 Z= -1.02392109 Total= 2.17229889 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90584654 -0.46817831 -0.32345705 -0.24933521 - Fermi Energy [eV] : -6.784756 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016298 -0.0000016298 - Core density on regular grids: 7.9999992564 -0.0000007436 - Total charge density on r-space grids: -0.0000023734 - Total charge density g-space grids: -0.0000023734 - - - Core Hamiltonian energy: 12.8215777743 - Hartree energy: 17.9740908780 - Exchange-correlation energy: -4.1273984547 - Coulomb (electron-electron) energy: 17.5457645688 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.022320 0.262909 -0.138885 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.056942 0.679953 -0.357229 - 1 1 gth_ppl 0.010855 -0.131231 0.068568 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.010647 0.129018 -0.067329 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.119537 1.392374 -0.736140 - 1 1 rho_elec 0.199068 -2.331459 1.234219 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total 0.000476 0.001565 0.003204 - - 2 2 overlap -0.058254 -0.218250 -0.081941 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.166302 -0.584105 -0.246069 - 2 2 gth_ppl 0.030743 0.111072 0.044519 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.031546 -0.110826 -0.046649 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.022252 -0.074297 -0.034043 - 2 2 rho_elec 0.247576 0.876460 0.364142 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.000035 0.000053 -0.000041 - - 3 2 overlap 0.080574 -0.044659 0.220826 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.223243 -0.095848 0.603298 - 3 2 gth_ppl -0.041598 0.020158 -0.113087 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.042193 -0.018192 0.113978 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.029260 -0.009763 0.077855 - 3 2 rho_elec -0.333563 0.148315 -0.902900 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total 0.000110 0.000012 -0.000030 - - Sum of total 0.000552 0.001630 0.003133 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620302933969 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00003507 -0.00005347 0.00004092 - 3 2 H -0.00011049 -0.00001206 0.00002977 - SUM OF ATOMIC FORCES -0.00007542 -0.00006553 0.00007069 0.00012239 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016300 -0.0000016300 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023737 - Total charge density g-space grids: -0.0000023737 - - - Core Hamiltonian energy: 12.8210783127 - Hartree energy: 17.9744853472 - Exchange-correlation energy: -4.1272920814 - Coulomb (electron-electron) energy: 17.5450811589 - Maximum deviation from MO S-orthonormality 0.2220E-15 - Minimum/Maximum MO magnitude 0.8581E+00 0.1569E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00340116 -17.1646189220 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016300 -0.0000016300 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023737 - Total charge density g-space grids: -0.0000023737 - - - Core Hamiltonian energy: 12.8223235396 - Hartree energy: 17.9740105779 - Exchange-correlation energy: -4.1273848446 - Coulomb (electron-electron) energy: 17.5456363877 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8581E+00 0.1571E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00023344 -17.1639412276 6.78E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016298 -0.0000016298 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023736 - Total charge density g-space grids: -0.0000023736 - - - Core Hamiltonian energy: 12.8212419714 - Hartree energy: 17.9743118957 - Exchange-correlation energy: -4.1273407307 - Coulomb (electron-electron) energy: 17.5454136203 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00011756 -17.1646773641 -7.36E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016299 -0.0000016299 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023736 - Total charge density g-space grids: -0.0000023736 - - - Core Hamiltonian energy: 12.8217798764 - Hartree energy: 17.9741585418 - Exchange-correlation energy: -4.1273705959 - Coulomb (electron-electron) energy: 17.5455827683 - Maximum deviation from MO S-orthonormality 0.2554E-14 - Minimum/Maximum MO magnitude 0.8581E+00 0.1571E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00006771 -17.1643226782 3.55E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016299 -0.0000016299 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023736 - Total charge density g-space grids: -0.0000023736 - - - Core Hamiltonian energy: 12.8214603456 - Hartree energy: 17.9741655921 - Exchange-correlation energy: -4.1273704615 - Coulomb (electron-electron) energy: 17.5455845569 - Maximum deviation from MO S-orthonormality 0.7173E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 5 Pulay/Diag. 0.50E+00 0.6 0.00000220 -17.1646350243 -3.12E-04 - - *** SCF run converged in 5 steps *** - - - Electronic density on regular grids: -8.0000016299 -0.0000016299 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023736 - Total charge density g-space grids: -0.0000023736 - - Overlap energy of the core charge distribution: 0.00000004541009 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82146034561245 - Hartree energy: 17.97416559210067 - Exchange-correlation energy: -4.12737046151162 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54558455691937 - - Total energy: -17.16463502430324 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_8.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626016 -0.626016 - 2 H 2 0.686846 0.313154 - 3 H 2 0.687138 0.312862 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67427065051047 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476810 -0.476810 - 2 H 2 0.762278 0.237722 - 3 H 2 0.760912 0.239088 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.699840 - 2 H 0.350227 - 3 H 0.349611 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.16483530 Y= 1.90915833 Z= -1.02385610 Total= 2.17263378 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90585290 -0.46813725 -0.32349541 -0.24934003 - Fermi Energy [eV] : -6.784887 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016299 -0.0000016299 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023736 - Total charge density g-space grids: -0.0000023736 - - - Core Hamiltonian energy: 12.8214695070 - Hartree energy: 17.9741709993 - Exchange-correlation energy: -4.1273703352 - Coulomb (electron-electron) energy: 17.5455891399 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.022345 0.262973 -0.138886 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.057009 0.680136 -0.357249 - 1 1 gth_ppl 0.010867 -0.131254 0.068566 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.010657 0.129015 -0.067314 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.119654 1.392523 -0.736031 - 1 1 rho_elec 0.199276 -2.331889 1.234140 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total 0.000478 0.001505 0.003226 - - 2 2 overlap -0.058288 -0.218242 -0.081889 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.166395 -0.584080 -0.245910 - 2 2 gth_ppl 0.030758 0.111059 0.044488 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.031559 -0.110795 -0.046615 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.022251 -0.074254 -0.034050 - 2 2 rho_elec 0.247714 0.876400 0.363908 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.000022 0.000088 -0.000068 - - 3 2 overlap 0.080633 -0.044731 0.220775 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.223404 -0.096056 0.603160 - 3 2 gth_ppl -0.041626 0.020194 -0.113055 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.042216 -0.018220 0.113929 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.029258 -0.009734 0.077830 - 3 2 rho_elec -0.333798 0.148611 -0.902675 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total 0.000088 0.000065 -0.000034 - - Sum of total 0.000544 0.001658 0.003123 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620329384711 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00002188 -0.00008793 0.00006848 - 3 2 H -0.00008808 -0.00006469 0.00003404 - SUM OF ATOMIC FORCES -0.00006621 -0.00015261 0.00010252 0.00019541 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016298 -0.0000016298 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023736 - Total charge density g-space grids: -0.0000023736 - - - Core Hamiltonian energy: 12.8215475466 - Hartree energy: 17.9741097570 - Exchange-correlation energy: -4.1273870568 - Coulomb (electron-electron) energy: 17.5457016986 - Maximum deviation from MO S-orthonormality 0.2220E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00078583 -17.1646202537 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016298 -0.0000016298 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023736 - Total charge density g-space grids: -0.0000023736 - - - Core Hamiltonian energy: 12.8213009278 - Hartree energy: 17.9742033425 - Exchange-correlation energy: -4.1273684351 - Coulomb (electron-electron) energy: 17.5455877218 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00005083 -17.1647546653 -1.34E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016299 -0.0000016299 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023736 - Total charge density g-space grids: -0.0000023736 - - - Core Hamiltonian energy: 12.8215256604 - Hartree energy: 17.9741288763 - Exchange-correlation energy: -4.1273794307 - Coulomb (electron-electron) energy: 17.5456423181 - Maximum deviation from MO S-orthonormality 0.1110E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00002769 -17.1646153945 1.39E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016299 -0.0000016299 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023736 - Total charge density g-space grids: -0.0000023736 - - - Core Hamiltonian energy: 12.8213984877 - Hartree energy: 17.9741680962 - Exchange-correlation energy: -4.1273718879 - Coulomb (electron-electron) energy: 17.5455997972 - Maximum deviation from MO S-orthonormality 0.9992E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00001689 -17.1646958045 -8.04E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016299 -0.0000016299 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023736 - Total charge density g-space grids: -0.0000023736 - - - Core Hamiltonian energy: 12.8214792929 - Hartree energy: 17.9741662792 - Exchange-correlation energy: -4.1273719427 - Coulomb (electron-electron) energy: 17.5455995396 - Maximum deviation from MO S-orthonormality 0.2442E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 5 Pulay/Diag. 0.50E+00 0.5 0.00000051 -17.1646168710 7.89E-05 - - *** SCF run converged in 5 steps *** - - - Electronic density on regular grids: -8.0000016299 -0.0000016299 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023736 - Total charge density g-space grids: -0.0000023736 - - Overlap energy of the core charge distribution: 0.00000004541219 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82147929293739 - Hartree energy: 17.97416627924619 - Exchange-correlation energy: -4.12737194271328 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54559953956261 - - Total energy: -17.16461687103234 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_8.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626018 -0.626018 - 2 H 2 0.686845 0.313155 - 3 H 2 0.687138 0.312862 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67428063402888 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476808 -0.476808 - 2 H 2 0.762279 0.237721 - 3 H 2 0.760912 0.239088 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.699842 - 2 H 0.350227 - 3 H 0.349612 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.16482780 Y= 1.90913389 Z= -1.02385762 Total= 2.17261244 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90585188 -0.46813824 -0.32349274 -0.24933893 - Fermi Energy [eV] : -6.784857 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016299 -0.0000016299 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023736 - Total charge density g-space grids: -0.0000023736 - - - Core Hamiltonian energy: 12.8214770094 - Hartree energy: 17.9741651154 - Exchange-correlation energy: -4.1273719537 - Coulomb (electron-electron) energy: 17.5455985996 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.022344 0.262970 -0.138886 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.057006 0.680129 -0.357249 - 1 1 gth_ppl 0.010867 -0.131253 0.068566 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.010657 0.129015 -0.067315 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.119647 1.392515 -0.736038 - 1 1 rho_elec 0.199265 -2.331869 1.234147 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total 0.000478 0.001508 0.003225 - - 2 2 overlap -0.058286 -0.218242 -0.081891 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.166391 -0.584081 -0.245917 - 2 2 gth_ppl 0.030758 0.111060 0.044490 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.031559 -0.110796 -0.046617 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.022251 -0.074256 -0.034050 - 2 2 rho_elec 0.247707 0.876403 0.363918 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.000022 0.000086 -0.000067 - - 3 2 overlap 0.080630 -0.044728 0.220777 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.223397 -0.096047 0.603166 - 3 2 gth_ppl -0.041625 0.020193 -0.113056 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.042216 -0.018219 0.113932 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.029258 -0.009735 0.077831 - 3 2 rho_elec -0.333787 0.148599 -0.902684 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total 0.000089 0.000062 -0.000034 - - Sum of total 0.000544 0.001656 0.003124 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620329344920 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00002249 -0.00008641 0.00006725 - 3 2 H -0.00008897 -0.00006245 0.00003401 - SUM OF ATOMIC FORCES -0.00006648 -0.00014886 0.00010126 0.00019192 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - ******************************************************************************* - *** BRENT - NUMBER OF ENERGY EVALUATIONS : 4 *** - ******************************************************************************* - - -------- Informations at step = 8 ------------ - Optimization Method = CG - Total Energy = -17.1646203294 - Real energy change = -0.0000004848 - Decrease in energy = YES - Used time = 38.331 - - Convergence check : - Max. step size = 0.0022367246 - Conv. limit for step size = 0.0010000000 - Convergence in step size = NO - RMS step size = 0.0012689683 - Conv. limit for RMS step = 0.0010000000 - Convergence in RMS step = NO - Max. gradient = 0.0001648410 - Conv. limit for gradients = 0.0010000000 - Conv. in gradients = YES - RMS gradient = 0.0000935198 - Conv. limit for RMS grad. = 0.0010000000 - Conv. in RMS gradients = YES - --------------------------------------------------- - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016299 -0.0000016299 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023736 - Total charge density g-space grids: -0.0000023736 - - - Core Hamiltonian energy: 12.8215249723 - Hartree energy: 17.9741253561 - Exchange-correlation energy: -4.1273801476 - Coulomb (electron-electron) energy: 17.5456468929 - Maximum deviation from MO S-orthonormality 0.5551E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00028237 -17.1646203198 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016299 -0.0000016299 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023736 - Total charge density g-space grids: -0.0000023736 - - - Core Hamiltonian energy: 12.8213814774 - Hartree energy: 17.9741803216 - Exchange-correlation energy: -4.1273697674 - Coulomb (electron-electron) energy: 17.5455872831 - Maximum deviation from MO S-orthonormality 0.2665E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00002437 -17.1646984689 -7.81E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016299 -0.0000016299 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023736 - Total charge density g-space grids: -0.0000023736 - - - Core Hamiltonian energy: 12.8214947690 - Hartree energy: 17.9741590958 - Exchange-correlation energy: -4.1273728581 - Coulomb (electron-electron) energy: 17.5456039786 - Maximum deviation from MO S-orthonormality 0.6661E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00000987 -17.1646094938 8.90E-05 - - *** SCF run converged in 3 steps *** - - - Electronic density on regular grids: -8.0000016299 -0.0000016299 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023736 - Total charge density g-space grids: -0.0000023736 - - Overlap energy of the core charge distribution: 0.00000004541009 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82149476897456 - Hartree energy: 17.97415909577610 - Exchange-correlation energy: -4.12737285809320 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54560397860477 - - Total energy: -17.16460949384729 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_8.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626011 -0.626011 - 2 H 2 0.686848 0.313152 - 3 H 2 0.687141 0.312859 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67424732767462 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476807 -0.476807 - 2 H 2 0.762280 0.237720 - 3 H 2 0.760913 0.239087 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.699833 - 2 H 0.350223 - 3 H 0.349608 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.16483400 Y= 1.90913879 Z= -1.02385041 Total= 2.17261382 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90585066 -0.46813527 -0.32349281 -0.24933753 - Fermi Energy [eV] : -6.784819 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016299 -0.0000016299 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023736 - Total charge density g-space grids: -0.0000023736 - - - Core Hamiltonian energy: 12.8214501551 - Hartree energy: 17.9741869275 - Exchange-correlation energy: -4.1273669115 - Coulomb (electron-electron) energy: 17.5455688972 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.022345 0.262973 -0.138886 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.057009 0.680136 -0.357249 - 1 1 gth_ppl 0.010867 -0.131254 0.068566 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.010657 0.129015 -0.067314 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.119650 1.392517 -0.736036 - 1 1 rho_elec 0.199272 -2.331883 1.234145 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total 0.000478 0.001505 0.003226 - - 2 2 overlap -0.058287 -0.218242 -0.081889 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.166395 -0.584080 -0.245911 - 2 2 gth_ppl 0.030758 0.111059 0.044488 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.031559 -0.110795 -0.046615 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.022252 -0.074256 -0.034051 - 2 2 rho_elec 0.247713 0.876402 0.363909 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.000022 0.000088 -0.000068 - - 3 2 overlap 0.080632 -0.044731 0.220775 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.223404 -0.096056 0.603160 - 3 2 gth_ppl -0.041626 0.020194 -0.113055 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.042217 -0.018220 0.113930 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.029258 -0.009735 0.077832 - 3 2 rho_elec -0.333798 0.148612 -0.902676 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total 0.000088 0.000065 -0.000034 - - Sum of total 0.000544 0.001658 0.003123 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620329364851 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00002187 -0.00008790 0.00006824 - 3 2 H -0.00008783 -0.00006463 0.00003448 - SUM OF ATOMIC FORCES -0.00006596 -0.00015253 0.00010271 0.00019536 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - -------------------------- - OPTIMIZATION STEP: 9 - -------------------------- - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016299 -0.0000016299 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023736 - Total charge density g-space grids: -0.0000023736 - - - Core Hamiltonian energy: 12.8213671753 - Hartree energy: 17.9742550971 - Exchange-correlation energy: -4.1273520935 - Coulomb (electron-electron) energy: 17.5454807522 - Maximum deviation from MO S-orthonormality 0.3331E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00024522 -17.1646203216 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016299 -0.0000016299 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023736 - Total charge density g-space grids: -0.0000023736 - - - Core Hamiltonian energy: 12.8216670862 - Hartree energy: 17.9741400295 - Exchange-correlation energy: -4.1273738283 - Coulomb (electron-electron) energy: 17.5456056023 - Maximum deviation from MO S-orthonormality 0.3109E-14 - Minimum/Maximum MO magnitude 0.8581E+00 0.1571E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00005205 -17.1644572131 1.63E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016299 -0.0000016299 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023736 - Total charge density g-space grids: -0.0000023736 - - - Core Hamiltonian energy: 12.8214210674 - Hartree energy: 17.9741707570 - Exchange-correlation energy: -4.1273697037 - Coulomb (electron-electron) energy: 17.5455838608 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00001229 -17.1646683798 -2.11E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016299 -0.0000016299 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023736 - Total charge density g-space grids: -0.0000023736 - - - Core Hamiltonian energy: 12.8214782543 - Hartree energy: 17.9741677981 - Exchange-correlation energy: -4.1273706086 - Coulomb (electron-electron) energy: 17.5455892955 - Maximum deviation from MO S-orthonormality 0.2331E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00000157 -17.1646150567 5.33E-05 - - *** SCF run converged in 4 steps *** - - - Electronic density on regular grids: -8.0000016299 -0.0000016299 - Core density on regular grids: 7.9999992563 -0.0000007437 - Total charge density on r-space grids: -0.0000023736 - Total charge density g-space grids: -0.0000023736 - - Overlap energy of the core charge distribution: 0.00000004541009 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82147825430759 - Hartree energy: 17.97416779806239 - Exchange-correlation energy: -4.12737060858877 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54558929548190 - - Total energy: -17.16461505672354 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_9.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626016 -0.626016 - 2 H 2 0.686846 0.313154 - 3 H 2 0.687139 0.312861 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67427234590111 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476809 -0.476809 - 2 H 2 0.762278 0.237722 - 3 H 2 0.760912 0.239088 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.699838 - 2 H 0.350226 - 3 H 0.349610 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.16483498 Y= 1.90915199 Z= -1.02385577 Total= 2.17262802 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90585240 -0.46813674 -0.32349469 -0.24933942 - Fermi Energy [eV] : -6.784871 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164615056723537 - - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016294 -0.0000016294 - Core density on regular grids: 7.9999992543 -0.0000007457 - Total charge density on r-space grids: -0.0000023752 - Total charge density g-space grids: -0.0000023752 - - - Core Hamiltonian energy: 12.8218116580 - Hartree energy: 17.9739548003 - Exchange-correlation energy: -4.1274960203 - Coulomb (electron-electron) energy: 17.5464021969 - Maximum deviation from MO S-orthonormality 0.4441E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1570E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00206200 -17.1646200622 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016293 -0.0000016293 - Core density on regular grids: 7.9999992543 -0.0000007457 - Total charge density on r-space grids: -0.0000023751 - Total charge density g-space grids: -0.0000023751 - - - Core Hamiltonian energy: 12.8227359194 - Hartree energy: 17.9736028732 - Exchange-correlation energy: -4.1275645760 - Coulomb (electron-electron) energy: 17.5467896381 - Maximum deviation from MO S-orthonormality 0.1110E-14 - Minimum/Maximum MO magnitude 0.8581E+00 0.1571E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00015080 -17.1641162836 5.04E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016291 -0.0000016291 - Core density on regular grids: 7.9999992543 -0.0000007457 - Total charge density on r-space grids: -0.0000023748 - Total charge density g-space grids: -0.0000023748 - - - Core Hamiltonian energy: 12.8220260800 - Hartree energy: 17.9737392985 - Exchange-correlation energy: -4.1275470061 - Coulomb (electron-electron) energy: 17.5466890752 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00007781 -17.1646721278 -5.56E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016291 -0.0000016291 - Core density on regular grids: 7.9999992543 -0.0000007457 - Total charge density on r-space grids: -0.0000023748 - Total charge density g-space grids: -0.0000023748 - - - Core Hamiltonian energy: 12.8223253363 - Hartree energy: 17.9736624180 - Exchange-correlation energy: -4.1275623770 - Coulomb (electron-electron) energy: 17.5467775737 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00003766 -17.1644651228 2.07E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016291 -0.0000016291 - Core density on regular grids: 7.9999992543 -0.0000007457 - Total charge density on r-space grids: -0.0000023748 - Total charge density g-space grids: -0.0000023748 - - - Core Hamiltonian energy: 12.8221563689 - Hartree energy: 17.9736660616 - Exchange-correlation energy: -4.1275623925 - Coulomb (electron-electron) energy: 17.5467789600 - Maximum deviation from MO S-orthonormality 0.1110E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 5 Pulay/Diag. 0.50E+00 0.5 0.00000269 -17.1646304622 -1.65E-04 - - *** SCF run converged in 5 steps *** - - - Electronic density on regular grids: -8.0000016291 -0.0000016291 - Core density on regular grids: 7.9999992543 -0.0000007457 - Total charge density on r-space grids: -0.0000023748 - Total charge density g-space grids: -0.0000023748 - - Overlap energy of the core charge distribution: 0.00000004577491 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82215636889711 - Hartree energy: 17.97366606158463 - Exchange-correlation energy: -4.12756239251305 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54677896002551 - - Total energy: -17.16463046217122 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_9.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626107 -0.626107 - 2 H 2 0.686791 0.313209 - 3 H 2 0.687102 0.312898 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67519032978741 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476668 -0.476668 - 2 H 2 0.762414 0.237586 - 3 H 2 0.760918 0.239082 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700124 - 2 H 0.350396 - 3 H 0.349726 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.16615630 Y= 1.90866927 Z= -1.02254275 Total= 2.17168597 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90589761 -0.46828945 -0.32341244 -0.24934496 - Fermi Energy [eV] : -6.785021 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164630462171225 - - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016278 -0.0000016278 - Core density on regular grids: 7.9999992593 -0.0000007407 - Total charge density on r-space grids: -0.0000023685 - Total charge density g-space grids: -0.0000023685 - - - Core Hamiltonian energy: 12.8233959849 - Hartree energy: 17.9727696014 - Exchange-correlation energy: -4.1278941145 - Coulomb (electron-electron) energy: 17.5488326233 - Maximum deviation from MO S-orthonormality 0.4441E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1572E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00077281 -17.1646190278 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016278 -0.0000016278 - Core density on regular grids: 7.9999992593 -0.0000007407 - Total charge density on r-space grids: -0.0000023686 - Total charge density g-space grids: -0.0000023686 - - - Core Hamiltonian energy: 12.8230897553 - Hartree energy: 17.9728857413 - Exchange-correlation energy: -4.1278711954 - Coulomb (electron-electron) energy: 17.5487033226 - Maximum deviation from MO S-orthonormality 0.2220E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1572E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00004909 -17.1647861983 -1.67E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016279 -0.0000016279 - Core density on regular grids: 7.9999992593 -0.0000007407 - Total charge density on r-space grids: -0.0000023687 - Total charge density g-space grids: -0.0000023687 - - - Core Hamiltonian energy: 12.8233211201 - Hartree energy: 17.9728346408 - Exchange-correlation energy: -4.1278777137 - Coulomb (electron-electron) energy: 17.5487407739 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1572E+01 - 3 Pulay/Diag. 0.50E+00 0.6 0.00002855 -17.1646124523 1.74E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016279 -0.0000016279 - Core density on regular grids: 7.9999992593 -0.0000007407 - Total charge density on r-space grids: -0.0000023687 - Total charge density g-space grids: -0.0000023687 - - - Core Hamiltonian energy: 12.8232077173 - Hartree energy: 17.9728677978 - Exchange-correlation energy: -4.1278711991 - Coulomb (electron-electron) energy: 17.5487033431 - Maximum deviation from MO S-orthonormality 0.1998E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1572E+01 - 4 Pulay/Diag. 0.50E+00 0.6 0.00001589 -17.1646861835 -7.37E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016279 -0.0000016279 - Core density on regular grids: 7.9999992593 -0.0000007407 - Total charge density on r-space grids: -0.0000023686 - Total charge density g-space grids: -0.0000023686 - - - Core Hamiltonian energy: 12.8232801000 - Hartree energy: 17.9728663881 - Exchange-correlation energy: -4.1278711946 - Coulomb (electron-electron) energy: 17.5487028453 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1572E+01 - 5 Pulay/Diag. 0.50E+00 0.6 0.00000092 -17.1646152060 7.10E-05 - - *** SCF run converged in 5 steps *** - - - Electronic density on regular grids: -8.0000016279 -0.0000016279 - Core density on regular grids: 7.9999992593 -0.0000007407 - Total charge density on r-space grids: -0.0000023686 - Total charge density g-space grids: -0.0000023686 - - Overlap energy of the core charge distribution: 0.00000004636955 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82328010001079 - Hartree energy: 17.97286638808869 - Exchange-correlation energy: -4.12787119456848 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54870284532721 - - Total energy: -17.16461520601429 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_9.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626256 -0.626256 - 2 H 2 0.686701 0.313299 - 3 H 2 0.687043 0.312957 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67667235190429 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476440 -0.476440 - 2 H 2 0.762633 0.237367 - 3 H 2 0.760926 0.239074 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700584 - 2 H 0.350668 - 3 H 0.349913 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.16829755 Y= 1.90787399 Z= -1.02041785 Total= 2.17015202 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90596826 -0.46853445 -0.32327720 -0.24935213 - Fermi Energy [eV] : -6.785216 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164615206014290 - - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - ******************************************************************************* - *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 3 *** - ******************************************************************************* - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016280 -0.0000016280 - Core density on regular grids: 7.9999992543 -0.0000007457 - Total charge density on r-space grids: -0.0000023737 - Total charge density g-space grids: -0.0000023737 - - - Core Hamiltonian energy: 12.8236792726 - Hartree energy: 17.9724376406 - Exchange-correlation energy: -4.1278429968 - Coulomb (electron-electron) energy: 17.5483959532 - Maximum deviation from MO S-orthonormality 0.6661E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1574E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00682266 -17.1646165838 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016283 -0.0000016283 - Core density on regular grids: 7.9999992543 -0.0000007457 - Total charge density on r-space grids: -0.0000023740 - Total charge density g-space grids: -0.0000023740 - - - Core Hamiltonian energy: 12.8196405484 - Hartree energy: 17.9739770436 - Exchange-correlation energy: -4.1275458376 - Coulomb (electron-electron) energy: 17.5467121131 - Maximum deviation from MO S-orthonormality 0.2887E-14 - Minimum/Maximum MO magnitude 0.8578E+00 0.1571E+01 - 2 Pulay/Diag. 0.50E+00 0.6 0.00065926 -17.1668187458 -2.20E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016292 -0.0000016292 - Core density on regular grids: 7.9999992543 -0.0000007457 - Total charge density on r-space grids: -0.0000023749 - Total charge density g-space grids: -0.0000023749 - - - Core Hamiltonian energy: 12.8227875462 - Hartree energy: 17.9734953903 - Exchange-correlation energy: -4.1276058675 - Coulomb (electron-electron) energy: 17.5470521355 - Maximum deviation from MO S-orthonormality 0.1110E-14 - Minimum/Maximum MO magnitude 0.8581E+00 0.1571E+01 - 3 Pulay/Diag. 0.50E+00 0.6 0.00027022 -17.1642134312 2.61E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016291 -0.0000016291 - Core density on regular grids: 7.9999992543 -0.0000007457 - Total charge density on r-space grids: -0.0000023748 - Total charge density g-space grids: -0.0000023748 - - - Core Hamiltonian energy: 12.8217506737 - Hartree energy: 17.9736909091 - Exchange-correlation energy: -4.1275643403 - Coulomb (electron-electron) energy: 17.5468111589 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 4 Pulay/Diag. 0.50E+00 0.6 0.00010540 -17.1650132577 -8.00E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016291 -0.0000016291 - Core density on regular grids: 7.9999992543 -0.0000007457 - Total charge density on r-space grids: -0.0000023748 - Total charge density g-space grids: -0.0000023748 - - - Core Hamiltonian energy: 12.8221912956 - Hartree energy: 17.9736781302 - Exchange-correlation energy: -4.1275640075 - Coulomb (electron-electron) energy: 17.5468044765 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 5 Pulay/Diag. 0.50E+00 0.6 0.00000925 -17.1645850818 4.28E-04 - - *** SCF run converged in 5 steps *** - - - Electronic density on regular grids: -8.0000016291 -0.0000016291 - Core density on regular grids: 7.9999992543 -0.0000007457 - Total charge density on r-space grids: -0.0000023748 - Total charge density g-space grids: -0.0000023748 - - Overlap energy of the core charge distribution: 0.00000004577491 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82219129564761 - Hartree energy: 17.97367813019580 - Exchange-correlation energy: -4.12756400753133 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54680447653535 - - Total energy: -17.16458508182784 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_9.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626108 -0.626108 - 2 H 2 0.686791 0.313209 - 3 H 2 0.687102 0.312898 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67520164962507 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476668 -0.476668 - 2 H 2 0.762414 0.237586 - 3 H 2 0.760918 0.239082 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700120 - 2 H 0.350392 - 3 H 0.349725 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.16616000 Y= 1.90865200 Z= -1.02254585 Total= 2.17167254 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90589475 -0.46828644 -0.32340887 -0.24934182 - Fermi Energy [eV] : -6.784936 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016291 -0.0000016291 - Core density on regular grids: 7.9999992543 -0.0000007457 - Total charge density on r-space grids: -0.0000023748 - Total charge density g-space grids: -0.0000023748 - - - Core Hamiltonian energy: 12.8221720538 - Hartree energy: 17.9736618916 - Exchange-correlation energy: -4.1275638485 - Coulomb (electron-electron) energy: 17.5467902797 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.022493 0.263004 -0.138655 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.057326 0.680315 -0.356518 - 1 1 gth_ppl 0.010920 -0.131353 0.068426 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.010714 0.129189 -0.067212 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.120514 1.392839 -0.735038 - 1 1 rho_elec 0.200668 -2.332115 1.232265 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total 0.000542 0.001880 0.003268 - - 2 2 overlap -0.058471 -0.218287 -0.082058 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.166981 -0.584331 -0.246458 - 2 2 gth_ppl 0.030880 0.111164 0.044610 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.031695 -0.110953 -0.046750 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.022356 -0.074677 -0.034165 - 2 2 rho_elec 0.248583 0.876820 0.364713 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.000041 -0.000266 -0.000107 - - 3 2 overlap 0.080964 -0.044717 0.220713 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.224307 -0.095984 0.602975 - 3 2 gth_ppl -0.041800 0.020190 -0.113036 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.042409 -0.018236 0.113961 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.029269 -0.009796 0.077846 - 3 2 rho_elec -0.335167 0.148544 -0.902461 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total -0.000017 0.000001 -0.000001 - - Sum of total 0.000483 0.001615 0.003160 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620403247099 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00004111 0.00026566 0.00010686 - 3 2 H 0.00001736 -0.00000083 0.00000083 - SUM OF ATOMIC FORCES 0.00005847 0.00026482 0.00010769 0.00029180 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016309 -0.0000016309 - Core density on regular grids: 7.9999992556 -0.0000007444 - Total charge density on r-space grids: -0.0000023753 - Total charge density g-space grids: -0.0000023753 - - - Core Hamiltonian energy: 12.8198512022 - Hartree energy: 17.9755247199 - Exchange-correlation energy: -4.1270991392 - Coulomb (electron-electron) energy: 17.5440684901 - Maximum deviation from MO S-orthonormality 0.4441E-15 - Minimum/Maximum MO magnitude 0.8581E+00 0.1568E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00906784 -17.1646137174 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016306 -0.0000016306 - Core density on regular grids: 7.9999992556 -0.0000007444 - Total charge density on r-space grids: -0.0000023749 - Total charge density g-space grids: -0.0000023749 - - - Core Hamiltonian energy: 12.8251381330 - Hartree energy: 17.9735056663 - Exchange-correlation energy: -4.1274896014 - Coulomb (electron-electron) energy: 17.5462827179 - Maximum deviation from MO S-orthonormality 0.2442E-14 - Minimum/Maximum MO magnitude 0.8583E+00 0.1571E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00086758 -17.1617363024 2.88E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016294 -0.0000016294 - Core density on regular grids: 7.9999992556 -0.0000007444 - Total charge density on r-space grids: -0.0000023738 - Total charge density g-space grids: -0.0000023738 - - - Core Hamiltonian energy: 12.8209979919 - Hartree energy: 17.9741498367 - Exchange-correlation energy: -4.1274097107 - Coulomb (electron-electron) energy: 17.5458313344 - Maximum deviation from MO S-orthonormality 0.6661E-15 - Minimum/Maximum MO magnitude 0.8579E+00 0.1571E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00035377 -17.1651523825 -3.42E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016295 -0.0000016295 - Core density on regular grids: 7.9999992556 -0.0000007444 - Total charge density on r-space grids: -0.0000023738 - Total charge density g-space grids: -0.0000023738 - - - Core Hamiltonian energy: 12.8223707786 - Hartree energy: 17.9738883034 - Exchange-correlation energy: -4.1274652241 - Coulomb (electron-electron) energy: 17.5461531428 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8581E+00 0.1571E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00013963 -17.1640966425 1.06E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016295 -0.0000016295 - Core density on regular grids: 7.9999992556 -0.0000007444 - Total charge density on r-space grids: -0.0000023738 - Total charge density g-space grids: -0.0000023738 - - - Core Hamiltonian energy: 12.8217824454 - Hartree energy: 17.9739054465 - Exchange-correlation energy: -4.1274655265 - Coulomb (electron-electron) energy: 17.5461617938 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 5 Pulay/Diag. 0.50E+00 0.6 0.00001216 -17.1646681349 -5.71E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016295 -0.0000016295 - Core density on regular grids: 7.9999992556 -0.0000007444 - Total charge density on r-space grids: -0.0000023738 - Total charge density g-space grids: -0.0000023738 - - - Core Hamiltonian energy: 12.8218079963 - Hartree energy: 17.9739139104 - Exchange-correlation energy: -4.1274661919 - Coulomb (electron-electron) energy: 17.5461722684 - Maximum deviation from MO S-orthonormality 0.1665E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00000353 -17.1646347855 3.33E-05 - - *** SCF run converged in 6 steps *** - - - Electronic density on regular grids: -8.0000016295 -0.0000016295 - Core density on regular grids: 7.9999992556 -0.0000007444 - Total charge density on r-space grids: -0.0000023738 - Total charge density g-space grids: -0.0000023738 - - Overlap energy of the core charge distribution: 0.00000004559224 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82180799625662 - Hartree energy: 17.97391391044988 - Exchange-correlation energy: -4.12746619190990 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54617226841906 - - Total energy: -17.16463478552599 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_9.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626063 -0.626063 - 2 H 2 0.686817 0.313183 - 3 H 2 0.687119 0.312881 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67473181268107 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476740 -0.476740 - 2 H 2 0.762345 0.237655 - 3 H 2 0.760915 0.239085 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.699985 - 2 H 0.350313 - 3 H 0.349669 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.16549587 Y= 1.90892082 Z= -1.02320191 Total= 2.17216705 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90587652 -0.46821460 -0.32345532 -0.24934380 - Fermi Energy [eV] : -6.784990 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016295 -0.0000016295 - Core density on regular grids: 7.9999992556 -0.0000007444 - Total charge density on r-space grids: -0.0000023738 - Total charge density g-space grids: -0.0000023738 - - - Core Hamiltonian energy: 12.8218167289 - Hartree energy: 17.9739199707 - Exchange-correlation energy: -4.1274666503 - Coulomb (electron-electron) energy: 17.5461878764 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.022420 0.262989 -0.138772 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.057168 0.680225 -0.356885 - 1 1 gth_ppl 0.010894 -0.131304 0.068496 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.010686 0.129103 -0.067263 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.120082 1.392683 -0.735537 - 1 1 rho_elec 0.199970 -2.332004 1.233206 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total 0.000510 0.001693 0.003246 - - 2 2 overlap -0.058379 -0.218265 -0.081974 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.166688 -0.584206 -0.246184 - 2 2 gth_ppl 0.030819 0.111112 0.044549 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.031627 -0.110874 -0.046682 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.022304 -0.074465 -0.034108 - 2 2 rho_elec 0.248148 0.876610 0.364311 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.000032 -0.000089 -0.000088 - - 3 2 overlap 0.080799 -0.044724 0.220745 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.223855 -0.096019 0.603069 - 3 2 gth_ppl -0.041713 0.020192 -0.113046 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.042313 -0.018228 0.113946 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.029264 -0.009764 0.077839 - 3 2 rho_elec -0.334482 0.148576 -0.902570 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total 0.000036 0.000033 -0.000016 - - Sum of total 0.000514 0.001636 0.003142 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620450993201 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00003158 0.00008885 0.00008777 - 3 2 H -0.00003604 -0.00003269 0.00001646 - SUM OF ATOMIC FORCES -0.00000446 0.00005616 0.00010422 0.00011847 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016287 -0.0000016287 - Core density on regular grids: 7.9999992564 -0.0000007436 - Total charge density on r-space grids: -0.0000023723 - Total charge density g-space grids: -0.0000023723 - - - Core Hamiltonian energy: 12.8227117826 - Hartree energy: 17.9732002392 - Exchange-correlation energy: -4.1276407492 - Coulomb (electron-electron) energy: 17.5472022916 - Maximum deviation from MO S-orthonormality 0.6661E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1572E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00386576 -17.1646192278 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016289 -0.0000016289 - Core density on regular grids: 7.9999992564 -0.0000007436 - Total charge density on r-space grids: -0.0000023725 - Total charge density g-space grids: -0.0000023725 - - - Core Hamiltonian energy: 12.8205113951 - Hartree energy: 17.9740386339 - Exchange-correlation energy: -4.1274782658 - Coulomb (electron-electron) energy: 17.5462794124 - Maximum deviation from MO S-orthonormality 0.8882E-15 - Minimum/Maximum MO magnitude 0.8579E+00 0.1571E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00036155 -17.1658187371 -1.20E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016294 -0.0000016294 - Core density on regular grids: 7.9999992564 -0.0000007436 - Total charge density on r-space grids: -0.0000023730 - Total charge density g-space grids: -0.0000023730 - - - Core Hamiltonian energy: 12.8222366820 - Hartree energy: 17.9737621258 - Exchange-correlation energy: -4.1275127341 - Coulomb (electron-electron) energy: 17.5464727368 - Maximum deviation from MO S-orthonormality 0.3220E-14 - Minimum/Maximum MO magnitude 0.8581E+00 0.1571E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00014592 -17.1644044265 1.41E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016294 -0.0000016294 - Core density on regular grids: 7.9999992564 -0.0000007436 - Total charge density on r-space grids: -0.0000023730 - Total charge density g-space grids: -0.0000023730 - - - Core Hamiltonian energy: 12.8216528797 - Hartree energy: 17.9738767739 - Exchange-correlation energy: -4.1274885312 - Coulomb (electron-electron) energy: 17.5463327103 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00005953 -17.1648493779 -4.45E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016294 -0.0000016294 - Core density on regular grids: 7.9999992564 -0.0000007436 - Total charge density on r-space grids: -0.0000023730 - Total charge density g-space grids: -0.0000023730 - - - Core Hamiltonian energy: 12.8219091133 - Hartree energy: 17.9738694336 - Exchange-correlation energy: -4.1274883669 - Coulomb (electron-electron) energy: 17.5463290422 - Maximum deviation from MO S-orthonormality 0.2109E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 5 Pulay/Diag. 0.50E+00 0.5 0.00000489 -17.1646003203 2.49E-04 - - *** SCF run converged in 5 steps *** - - - Electronic density on regular grids: -8.0000016294 -0.0000016294 - Core density on regular grids: 7.9999992564 -0.0000007436 - Total charge density on r-space grids: -0.0000023730 - Total charge density g-space grids: -0.0000023730 - - Overlap energy of the core charge distribution: 0.00000004563188 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82190911332240 - Hartree energy: 17.97386943358345 - Exchange-correlation energy: -4.12748836691765 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54632904220216 - - Total energy: -17.16460032029475 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_9.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626072 -0.626072 - 2 H 2 0.686812 0.313188 - 3 H 2 0.687116 0.312884 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67483849007814 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476723 -0.476723 - 2 H 2 0.762361 0.237639 - 3 H 2 0.760916 0.239084 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700010 - 2 H 0.350327 - 3 H 0.349680 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.16564137 Y= 1.90884783 Z= -1.02305845 Total= 2.17204643 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90587831 -0.46822796 -0.32344255 -0.24934096 - Fermi Energy [eV] : -6.784913 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016294 -0.0000016294 - Core density on regular grids: 7.9999992564 -0.0000007436 - Total charge density on r-space grids: -0.0000023730 - Total charge density g-space grids: -0.0000023730 - - - Core Hamiltonian energy: 12.8218981687 - Hartree energy: 17.9738602068 - Exchange-correlation energy: -4.1274883299 - Coulomb (electron-electron) energy: 17.5463213485 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.022435 0.262992 -0.138746 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.057202 0.680246 -0.356805 - 1 1 gth_ppl 0.010900 -0.131314 0.068481 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.010692 0.129121 -0.067252 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.120177 1.392714 -0.735428 - 1 1 rho_elec 0.200123 -2.332026 1.233001 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total 0.000517 0.001733 0.003251 - - 2 2 overlap -0.058399 -0.218270 -0.081992 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.166752 -0.584233 -0.246243 - 2 2 gth_ppl 0.030832 0.111123 0.044562 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.031642 -0.110891 -0.046697 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.022315 -0.074511 -0.034120 - 2 2 rho_elec 0.248242 0.876656 0.364398 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.000034 -0.000127 -0.000092 - - 3 2 overlap 0.080835 -0.044722 0.220738 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.223954 -0.096012 0.603048 - 3 2 gth_ppl -0.041732 0.020191 -0.113043 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.042334 -0.018230 0.113949 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.029265 -0.009772 0.077840 - 3 2 rho_elec -0.334631 0.148571 -0.902545 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total 0.000024 0.000026 -0.000013 - - Sum of total 0.000508 0.001632 0.003146 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620454671550 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00003355 0.00012712 0.00009179 - 3 2 H -0.00002430 -0.00002580 0.00001348 - SUM OF ATOMIC FORCES 0.00000925 0.00010133 0.00010527 0.00014641 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016294 -0.0000016294 - Core density on regular grids: 7.9999992564 -0.0000007436 - Total charge density on r-space grids: -0.0000023730 - Total charge density g-space grids: -0.0000023730 - - - Core Hamiltonian energy: 12.8219327972 - Hartree energy: 17.9738310506 - Exchange-correlation energy: -4.1274938020 - Coulomb (electron-electron) energy: 17.5463494263 - Maximum deviation from MO S-orthonormality 0.6661E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00002402 -17.1646204545 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016294 -0.0000016294 - Core density on regular grids: 7.9999992564 -0.0000007436 - Total charge density on r-space grids: -0.0000023730 - Total charge density g-space grids: -0.0000023730 - - - Core Hamiltonian energy: 12.8218594177 - Hartree energy: 17.9738596170 - Exchange-correlation energy: -4.1274888923 - Coulomb (electron-electron) energy: 17.5463239026 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00001003 -17.1646603579 -3.99E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016294 -0.0000016294 - Core density on regular grids: 7.9999992564 -0.0000007436 - Total charge density on r-space grids: -0.0000023730 - Total charge density g-space grids: -0.0000023730 - - - Core Hamiltonian energy: 12.8219055887 - Hartree energy: 17.9738570220 - Exchange-correlation energy: -4.1274895570 - Coulomb (electron-electron) energy: 17.5463296932 - Maximum deviation from MO S-orthonormality 0.2220E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00000973 -17.1646174466 4.29E-05 - - *** SCF run converged in 3 steps *** - - - Electronic density on regular grids: -8.0000016294 -0.0000016294 - Core density on regular grids: 7.9999992564 -0.0000007436 - Total charge density on r-space grids: -0.0000023730 - Total charge density g-space grids: -0.0000023730 - - Overlap energy of the core charge distribution: 0.00000004563410 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82190558866747 - Hartree energy: 17.97385702201374 - Exchange-correlation energy: -4.12748955697615 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54632969323851 - - Total energy: -17.16461744657568 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_9.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626070 -0.626070 - 2 H 2 0.686813 0.313187 - 3 H 2 0.687117 0.312883 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67482767054148 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476721 -0.476721 - 2 H 2 0.762362 0.237638 - 3 H 2 0.760916 0.239084 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700011 - 2 H 0.350328 - 3 H 0.349681 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.16564814 Y= 1.90884690 Z= -1.02304807 Total= 2.17204124 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90587932 -0.46822977 -0.32344299 -0.24934177 - Fermi Energy [eV] : -6.784935 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016294 -0.0000016294 - Core density on regular grids: 7.9999992564 -0.0000007436 - Total charge density on r-space grids: -0.0000023730 - Total charge density g-space grids: -0.0000023730 - - - Core Hamiltonian energy: 12.8218884499 - Hartree energy: 17.9738687904 - Exchange-correlation energy: -4.1274871947 - Coulomb (electron-electron) energy: 17.5463157033 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.022436 0.262992 -0.138745 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.057204 0.680246 -0.356800 - 1 1 gth_ppl 0.010900 -0.131315 0.068480 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.010692 0.129122 -0.067251 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.120180 1.392716 -0.735422 - 1 1 rho_elec 0.200130 -2.332026 1.232989 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total 0.000517 0.001735 0.003251 - - 2 2 overlap -0.058400 -0.218270 -0.081993 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.166755 -0.584235 -0.246247 - 2 2 gth_ppl 0.030833 0.111124 0.044563 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.031643 -0.110892 -0.046698 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.022316 -0.074515 -0.034121 - 2 2 rho_elec 0.248247 0.876659 0.364404 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.000034 -0.000129 -0.000092 - - 3 2 overlap 0.080837 -0.044722 0.220737 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.223959 -0.096011 0.603047 - 3 2 gth_ppl -0.041733 0.020191 -0.113043 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.042335 -0.018230 0.113949 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.029265 -0.009772 0.077841 - 3 2 rho_elec -0.334639 0.148569 -0.902545 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total 0.000024 0.000025 -0.000013 - - Sum of total 0.000507 0.001631 0.003146 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620454658035 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00003371 0.00012934 0.00009201 - 3 2 H -0.00002376 -0.00002531 0.00001303 - SUM OF ATOMIC FORCES 0.00000994 0.00010403 0.00010504 0.00014817 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - ******************************************************************************* - *** BRENT - NUMBER OF ENERGY EVALUATIONS : 4 *** - ******************************************************************************* - - -------- Informations at step = 9 ------------ - Optimization Method = CG - Total Energy = -17.1646204547 - Real energy change = -0.0000001253 - Decrease in energy = YES - Used time = 35.695 - - Convergence check : - Max. step size = 0.0014330696 - Conv. limit for step size = 0.0010000000 - Convergence in step size = NO - RMS step size = 0.0006178345 - Conv. limit for RMS step = 0.0010000000 - Convergence in RMS step = YES - Max. gradient = 0.0001481613 - Conv. limit for gradients = 0.0010000000 - Conv. in gradients = YES - RMS gradient = 0.0000638763 - Conv. limit for RMS grad. = 0.0010000000 - Conv. in RMS gradients = YES - --------------------------------------------------- - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016295 -0.0000016295 - Core density on regular grids: 7.9999992564 -0.0000007436 - Total charge density on r-space grids: -0.0000023731 - Total charge density g-space grids: -0.0000023731 - - - Core Hamiltonian energy: 12.8217234166 - Hartree energy: 17.9740040357 - Exchange-correlation energy: -4.1274573824 - Coulomb (electron-electron) energy: 17.5461462982 - Maximum deviation from MO S-orthonormality 0.4441E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00054234 -17.1646204304 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016295 -0.0000016295 - Core density on regular grids: 7.9999992564 -0.0000007436 - Total charge density on r-space grids: -0.0000023731 - Total charge density g-space grids: -0.0000023731 - - - Core Hamiltonian energy: 12.8221711525 - Hartree energy: 17.9738325822 - Exchange-correlation energy: -4.1274899179 - Coulomb (electron-electron) energy: 17.5463293058 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00007162 -17.1643766835 2.44E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016294 -0.0000016294 - Core density on regular grids: 7.9999992564 -0.0000007436 - Total charge density on r-space grids: -0.0000023730 - Total charge density g-space grids: -0.0000023730 - - - Core Hamiltonian energy: 12.8218254034 - Hartree energy: 17.9738726981 - Exchange-correlation energy: -4.1274849903 - Coulomb (electron-electron) energy: 17.5463001887 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00002722 -17.1646773891 -3.01E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016294 -0.0000016294 - Core density on regular grids: 7.9999992564 -0.0000007436 - Total charge density on r-space grids: -0.0000023730 - Total charge density g-space grids: -0.0000023730 - - - Core Hamiltonian energy: 12.8219173796 - Hartree energy: 17.9738621725 - Exchange-correlation energy: -4.1274874768 - Coulomb (electron-electron) energy: 17.5463150439 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00000748 -17.1645984250 7.90E-05 - - *** SCF run converged in 4 steps *** - - - Electronic density on regular grids: -8.0000016294 -0.0000016294 - Core density on regular grids: 7.9999992564 -0.0000007436 - Total charge density on r-space grids: -0.0000023730 - Total charge density g-space grids: -0.0000023730 - - Overlap energy of the core charge distribution: 0.00000004563188 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82191737964079 - Hartree energy: 17.97386217250344 - Exchange-correlation energy: -4.12748747684844 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54631504387224 - - Total energy: -17.16459842498717 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_9.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626071 -0.626071 - 2 H 2 0.686812 0.313188 - 3 H 2 0.687116 0.312884 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67483082741170 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476723 -0.476723 - 2 H 2 0.762361 0.237639 - 3 H 2 0.760916 0.239084 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700011 - 2 H 0.350328 - 3 H 0.349681 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.16564070 Y= 1.90885487 Z= -1.02305793 Total= 2.17205232 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90587993 -0.46822963 -0.32344444 -0.24934267 - Fermi Energy [eV] : -6.784959 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016294 -0.0000016294 - Core density on regular grids: 7.9999992564 -0.0000007436 - Total charge density on r-space grids: -0.0000023730 - Total charge density g-space grids: -0.0000023730 - - - Core Hamiltonian energy: 12.8218915394 - Hartree energy: 17.9738658172 - Exchange-correlation energy: -4.1274873109 - Coulomb (electron-electron) energy: 17.5463158962 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.022436 0.262992 -0.138746 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.057202 0.680245 -0.356805 - 1 1 gth_ppl 0.010900 -0.131314 0.068481 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.010692 0.129121 -0.067252 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.120177 1.392715 -0.735428 - 1 1 rho_elec 0.200123 -2.332026 1.233000 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total 0.000517 0.001733 0.003251 - - 2 2 overlap -0.058399 -0.218270 -0.081992 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.166751 -0.584233 -0.246244 - 2 2 gth_ppl 0.030832 0.111123 0.044562 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.031642 -0.110891 -0.046697 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.022315 -0.074511 -0.034120 - 2 2 rho_elec 0.248242 0.876656 0.364399 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.000034 -0.000127 -0.000092 - - 3 2 overlap 0.080835 -0.044722 0.220738 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.223953 -0.096012 0.603049 - 3 2 gth_ppl -0.041732 0.020191 -0.113044 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.042334 -0.018230 0.113949 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.029265 -0.009771 0.077841 - 3 2 rho_elec -0.334631 0.148570 -0.902546 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total 0.000024 0.000026 -0.000013 - - Sum of total 0.000508 0.001632 0.003146 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620454673440 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00003363 0.00012730 0.00009189 - 3 2 H -0.00002450 -0.00002573 0.00001308 - SUM OF ATOMIC FORCES 0.00000913 0.00010156 0.00010497 0.00014635 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - -------------------------- - OPTIMIZATION STEP: 10 - -------------------------- - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016294 -0.0000016294 - Core density on regular grids: 7.9999992564 -0.0000007436 - Total charge density on r-space grids: -0.0000023730 - Total charge density g-space grids: -0.0000023730 - - - Core Hamiltonian energy: 12.8219601072 - Hartree energy: 17.9738092504 - Exchange-correlation energy: -4.1274993104 - Coulomb (electron-electron) energy: 17.5463840242 - Maximum deviation from MO S-orthonormality 0.4441E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00013929 -17.1646204530 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016294 -0.0000016294 - Core density on regular grids: 7.9999992564 -0.0000007436 - Total charge density on r-space grids: -0.0000023730 - Total charge density g-space grids: -0.0000023730 - - - Core Hamiltonian energy: 12.8217821866 - Hartree energy: 17.9738774808 - Exchange-correlation energy: -4.1274864344 - Coulomb (electron-electron) energy: 17.5463114745 - Maximum deviation from MO S-orthonormality 0.1221E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00002874 -17.1647172673 -9.68E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016294 -0.0000016294 - Core density on regular grids: 7.9999992564 -0.0000007436 - Total charge density on r-space grids: -0.0000023730 - Total charge density g-space grids: -0.0000023730 - - - Core Hamiltonian energy: 12.8219216157 - Hartree energy: 17.9738632398 - Exchange-correlation energy: -4.1274881824 - Coulomb (electron-electron) energy: 17.5463217345 - Maximum deviation from MO S-orthonormality 0.7772E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00000909 -17.1645938272 1.23E-04 - - *** SCF run converged in 3 steps *** - - - Electronic density on regular grids: -8.0000016294 -0.0000016294 - Core density on regular grids: 7.9999992564 -0.0000007436 - Total charge density on r-space grids: -0.0000023730 - Total charge density g-space grids: -0.0000023730 - - Overlap energy of the core charge distribution: 0.00000004563188 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82192161568980 - Hartree energy: 17.97386323981284 - Exchange-correlation energy: -4.12748818238970 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54632173449977 - - Total energy: -17.16459382717001 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_10.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626071 -0.626071 - 2 H 2 0.686813 0.313187 - 3 H 2 0.687116 0.312884 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67482916724815 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476723 -0.476723 - 2 H 2 0.762361 0.237639 - 3 H 2 0.760916 0.239084 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700011 - 2 H 0.350328 - 3 H 0.349680 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.16564062 Y= 1.90885210 Z= -1.02305715 Total= 2.17204951 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90587914 -0.46822888 -0.32344358 -0.24934184 - Fermi Energy [eV] : -6.784937 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164593827170009 - - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016292 -0.0000016292 - Core density on regular grids: 7.9999992565 -0.0000007435 - Total charge density on r-space grids: -0.0000023727 - Total charge density g-space grids: -0.0000023727 - - - Core Hamiltonian energy: 12.8217533025 - Hartree energy: 17.9739304093 - Exchange-correlation energy: -4.1274135605 - Coulomb (electron-electron) energy: 17.5458044640 - Maximum deviation from MO S-orthonormality 0.4441E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00085427 -17.1646203492 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016293 -0.0000016293 - Core density on regular grids: 7.9999992565 -0.0000007435 - Total charge density on r-space grids: -0.0000023729 - Total charge density g-space grids: -0.0000023729 - - - Core Hamiltonian energy: 12.8210727069 - Hartree energy: 17.9741900832 - Exchange-correlation energy: -4.1273637258 - Coulomb (electron-electron) energy: 17.5455401183 - Maximum deviation from MO S-orthonormality 0.2220E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00009924 -17.1649914362 -3.71E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992565 -0.0000007435 - Total charge density on r-space grids: -0.0000023731 - Total charge density g-space grids: -0.0000023731 - - - Core Hamiltonian energy: 12.8215340811 - Hartree energy: 17.9741328621 - Exchange-correlation energy: -4.1273699541 - Coulomb (electron-electron) energy: 17.5455921236 - Maximum deviation from MO S-orthonormality 0.2665E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00007034 -17.1645935115 3.98E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992565 -0.0000007435 - Total charge density on r-space grids: -0.0000023731 - Total charge density g-space grids: -0.0000023731 - - - Core Hamiltonian energy: 12.8213476489 - Hartree energy: 17.9741807153 - Exchange-correlation energy: -4.1273606222 - Coulomb (electron-electron) energy: 17.5455372694 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00002894 -17.1647227586 -1.29E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992565 -0.0000007435 - Total charge density on r-space grids: -0.0000023731 - Total charge density g-space grids: -0.0000023731 - - - Core Hamiltonian energy: 12.8214584644 - Hartree energy: 17.9741781812 - Exchange-correlation energy: -4.1273607071 - Coulomb (electron-electron) energy: 17.5455370457 - Maximum deviation from MO S-orthonormality 0.1887E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 5 Pulay/Diag. 0.50E+00 0.5 0.00000257 -17.1646145621 1.08E-04 - - *** SCF run converged in 5 steps *** - - - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992565 -0.0000007435 - Total charge density on r-space grids: -0.0000023731 - Total charge density g-space grids: -0.0000023731 - - Overlap energy of the core charge distribution: 0.00000004537695 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82145846437398 - Hartree energy: 17.97417818120429 - Exchange-correlation energy: -4.12736070714640 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54553704566476 - - Total energy: -17.16461456210602 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_10.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626143 -0.626143 - 2 H 2 0.686789 0.313211 - 3 H 2 0.687068 0.312932 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67432861660988 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476799 -0.476799 - 2 H 2 0.762237 0.237763 - 3 H 2 0.760964 0.239036 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700057 - 2 H 0.350315 - 3 H 0.349740 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.16619551 Y= 1.90888258 Z= -1.02215386 Total= 2.17169338 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90579511 -0.46823084 -0.32337940 -0.24932188 - Fermi Energy [eV] : -6.784393 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164614562106017 - - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016301 -0.0000016301 - Core density on regular grids: 7.9999992606 -0.0000007394 - Total charge density on r-space grids: -0.0000023694 - Total charge density g-space grids: -0.0000023694 - - - Core Hamiltonian energy: 12.8206310609 - Hartree energy: 17.9747748322 - Exchange-correlation energy: -4.1271349889 - Coulomb (electron-electron) energy: 17.5441650892 - Maximum deviation from MO S-orthonormality 0.4441E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00032160 -17.1646195967 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016300 -0.0000016300 - Core density on regular grids: 7.9999992606 -0.0000007394 - Total charge density on r-space grids: -0.0000023694 - Total charge density g-space grids: -0.0000023694 - - - Core Hamiltonian energy: 12.8208745633 - Hartree energy: 17.9746819541 - Exchange-correlation energy: -4.1271528277 - Coulomb (electron-electron) energy: 17.5442591502 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00003500 -17.1644868112 1.33E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016299 -0.0000016299 - Core density on regular grids: 7.9999992606 -0.0000007394 - Total charge density on r-space grids: -0.0000023693 - Total charge density g-space grids: -0.0000023693 - - - Core Hamiltonian energy: 12.8207125145 - Hartree energy: 17.9747033242 - Exchange-correlation energy: -4.1271504675 - Coulomb (electron-electron) energy: 17.5442392770 - Maximum deviation from MO S-orthonormality 0.6661E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00002670 -17.1646251298 -1.38E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016299 -0.0000016299 - Core density on regular grids: 7.9999992606 -0.0000007394 - Total charge density on r-space grids: -0.0000023693 - Total charge density g-space grids: -0.0000023693 - - - Core Hamiltonian energy: 12.8207836096 - Hartree energy: 17.9746835598 - Exchange-correlation energy: -4.1271542832 - Coulomb (electron-electron) energy: 17.5442616286 - Maximum deviation from MO S-orthonormality 0.2665E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00001148 -17.1645776147 4.75E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016299 -0.0000016299 - Core density on regular grids: 7.9999992606 -0.0000007394 - Total charge density on r-space grids: -0.0000023693 - Total charge density g-space grids: -0.0000023693 - - - Core Hamiltonian energy: 12.8207382738 - Hartree energy: 17.9746845610 - Exchange-correlation energy: -4.1271542405 - Coulomb (electron-electron) energy: 17.5442616512 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 5 Pulay/Diag. 0.50E+00 0.5 0.00000100 -17.1646219066 -4.43E-05 - - *** SCF run converged in 5 steps *** - - - Electronic density on regular grids: -8.0000016299 -0.0000016299 - Core density on regular grids: 7.9999992606 -0.0000007394 - Total charge density on r-space grids: -0.0000023693 - Total charge density g-space grids: -0.0000023693 - - Overlap energy of the core charge distribution: 0.00000004497109 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82073827381275 - Hartree energy: 17.97468456099979 - Exchange-correlation energy: -4.12715424050783 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54426165118104 - - Total energy: -17.16462190663904 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_10.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626259 -0.626259 - 2 H 2 0.686752 0.313248 - 3 H 2 0.686989 0.313011 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67350860322206 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476922 -0.476922 - 2 H 2 0.762037 0.237963 - 3 H 2 0.761041 0.238959 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700131 - 2 H 0.350295 - 3 H 0.349834 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.16709204 Y= 1.90892861 Z= -1.02068486 Total= 2.17111164 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90565975 -0.46823437 -0.32327588 -0.24928995 - Fermi Energy [eV] : -6.783525 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164621906639038 - - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016307 -0.0000016307 - Core density on regular grids: 7.9999992597 -0.0000007403 - Total charge density on r-space grids: -0.0000023710 - Total charge density g-space grids: -0.0000023710 - - - Core Hamiltonian energy: 12.8202002813 - Hartree energy: 17.9751513637 - Exchange-correlation energy: -4.1270806688 - Coulomb (electron-electron) energy: 17.5439401275 - Maximum deviation from MO S-orthonormality 0.6661E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00193966 -17.1646195247 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016304 -0.0000016304 - Core density on regular grids: 7.9999992597 -0.0000007403 - Total charge density on r-space grids: -0.0000023707 - Total charge density g-space grids: -0.0000023707 - - - Core Hamiltonian energy: 12.8219060915 - Hartree energy: 17.9744997940 - Exchange-correlation energy: -4.1272054423 - Coulomb (electron-electron) energy: 17.5446068580 - Maximum deviation from MO S-orthonormality 0.8882E-15 - Minimum/Maximum MO magnitude 0.8581E+00 0.1571E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00025312 -17.1636900577 9.29E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016298 -0.0000016298 - Core density on regular grids: 7.9999992597 -0.0000007403 - Total charge density on r-space grids: -0.0000023701 - Total charge density g-space grids: -0.0000023701 - - - Core Hamiltonian energy: 12.8207231377 - Hartree energy: 17.9746333933 - Exchange-correlation energy: -4.1271912469 - Coulomb (electron-electron) energy: 17.5444889404 - Maximum deviation from MO S-orthonormality 0.9992E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00016049 -17.1647252168 -1.04E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016298 -0.0000016298 - Core density on regular grids: 7.9999992597 -0.0000007403 - Total charge density on r-space grids: -0.0000023701 - Total charge density g-space grids: -0.0000023701 - - - Core Hamiltonian energy: 12.8211490698 - Hartree energy: 17.9745380964 - Exchange-correlation energy: -4.1272102187 - Coulomb (electron-electron) energy: 17.5446011536 - Maximum deviation from MO S-orthonormality 0.2442E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00006154 -17.1644135534 3.12E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016298 -0.0000016298 - Core density on regular grids: 7.9999992597 -0.0000007403 - Total charge density on r-space grids: -0.0000023701 - Total charge density g-space grids: -0.0000023701 - - - Core Hamiltonian energy: 12.8209241492 - Hartree energy: 17.9745435925 - Exchange-correlation energy: -4.1272101115 - Coulomb (electron-electron) energy: 17.5446022748 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 5 Pulay/Diag. 0.50E+00 0.6 0.00000572 -17.1646328706 -2.19E-04 - - *** SCF run converged in 5 steps *** - - - Electronic density on regular grids: -8.0000016298 -0.0000016298 - Core density on regular grids: 7.9999992597 -0.0000007403 - Total charge density on r-space grids: -0.0000023701 - Total charge density g-space grids: -0.0000023701 - - Overlap energy of the core charge distribution: 0.00000004508119 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82092414920596 - Hartree energy: 17.97454359251789 - Exchange-correlation energy: -4.12721011152256 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54460227475674 - - Total energy: -17.16463287063236 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_10.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626228 -0.626228 - 2 H 2 0.686762 0.313238 - 3 H 2 0.687011 0.312989 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67373066438572 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476888 -0.476888 - 2 H 2 0.762092 0.237908 - 3 H 2 0.761020 0.238980 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700111 - 2 H 0.350302 - 3 H 0.349807 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.16684472 Y= 1.90891880 Z= -1.02108192 Total= 2.17127070 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90569775 -0.46823447 -0.32330512 -0.24929966 - Fermi Energy [eV] : -6.783789 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164632870632364 - - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - ******************************************************************************* - *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 4 *** - ******************************************************************************* - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016288 -0.0000016288 - Core density on regular grids: 7.9999992597 -0.0000007403 - Total charge density on r-space grids: -0.0000023691 - Total charge density g-space grids: -0.0000023691 - - - Core Hamiltonian energy: 12.8218041454 - Hartree energy: 17.9738314524 - Exchange-correlation energy: -4.1273644467 - Coulomb (electron-electron) energy: 17.5454012216 - Maximum deviation from MO S-orthonormality 0.8882E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00232221 -17.1646193498 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016292 -0.0000016292 - Core density on regular grids: 7.9999992597 -0.0000007403 - Total charge density on r-space grids: -0.0000023695 - Total charge density g-space grids: -0.0000023695 - - - Core Hamiltonian energy: 12.8197973233 - Hartree energy: 17.9745973776 - Exchange-correlation energy: -4.1272176390 - Coulomb (electron-electron) energy: 17.5446178487 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8579E+00 0.1571E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00029662 -17.1657134389 -1.09E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016299 -0.0000016299 - Core density on regular grids: 7.9999992597 -0.0000007403 - Total charge density on r-space grids: -0.0000023702 - Total charge density g-space grids: -0.0000023702 - - - Core Hamiltonian energy: 12.8211824268 - Hartree energy: 17.9744389379 - Exchange-correlation energy: -4.1272344513 - Coulomb (electron-electron) energy: 17.5447581199 - Maximum deviation from MO S-orthonormality 0.2887E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00019028 -17.1645035874 1.21E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016298 -0.0000016298 - Core density on regular grids: 7.9999992597 -0.0000007403 - Total charge density on r-space grids: -0.0000023701 - Total charge density g-space grids: -0.0000023701 - - - Core Hamiltonian energy: 12.8206740813 - Hartree energy: 17.9745555120 - Exchange-correlation energy: -4.1272113213 - Coulomb (electron-electron) energy: 17.5446213951 - Maximum deviation from MO S-orthonormality 0.1998E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00007406 -17.1648722289 -3.69E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016298 -0.0000016298 - Core density on regular grids: 7.9999992597 -0.0000007403 - Total charge density on r-space grids: -0.0000023701 - Total charge density g-space grids: -0.0000023701 - - - Core Hamiltonian energy: 12.8209484699 - Hartree energy: 17.9745489551 - Exchange-correlation energy: -4.1272114429 - Coulomb (electron-electron) energy: 17.5446200826 - Maximum deviation from MO S-orthonormality 0.2665E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 5 Pulay/Diag. 0.50E+00 0.6 0.00000678 -17.1646045187 2.68E-04 - - *** SCF run converged in 5 steps *** - - - Electronic density on regular grids: -8.0000016298 -0.0000016298 - Core density on regular grids: 7.9999992597 -0.0000007403 - Total charge density on r-space grids: -0.0000023701 - Total charge density g-space grids: -0.0000023701 - - Overlap energy of the core charge distribution: 0.00000004508119 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82094846993669 - Hartree energy: 17.97454895508595 - Exchange-correlation energy: -4.12721144290585 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54462008256190 - - Total energy: -17.16460451871686 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_10.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626227 -0.626227 - 2 H 2 0.686762 0.313238 - 3 H 2 0.687011 0.312989 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67373523408511 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476888 -0.476888 - 2 H 2 0.762092 0.237908 - 3 H 2 0.761020 0.238980 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700111 - 2 H 0.350300 - 3 H 0.349809 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.16684991 Y= 1.90891279 Z= -1.02109212 Total= 2.17127060 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90569553 -0.46823221 -0.32330302 -0.24929752 - Fermi Energy [eV] : -6.783731 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016298 -0.0000016298 - Core density on regular grids: 7.9999992597 -0.0000007403 - Total charge density on r-space grids: -0.0000023701 - Total charge density g-space grids: -0.0000023701 - - - Core Hamiltonian energy: 12.8209373041 - Hartree energy: 17.9745442494 - Exchange-correlation energy: -4.1272109797 - Coulomb (electron-electron) energy: 17.5446121098 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.022682 0.262590 -0.138559 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.058001 0.678684 -0.356583 - 1 1 gth_ppl 0.011086 -0.130948 0.068501 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.010885 0.128805 -0.067311 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.121463 1.392218 -0.734892 - 1 1 rho_elec 0.202237 -2.330126 1.231674 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total 0.000293 0.001223 0.002831 - - 2 2 overlap -0.058459 -0.217936 -0.082089 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.166821 -0.582877 -0.246317 - 2 2 gth_ppl 0.030817 0.110787 0.044537 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.031627 -0.110583 -0.046654 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.022034 -0.073616 -0.033664 - 2 2 rho_elec 0.248363 0.874752 0.364530 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total 0.000240 0.000525 0.000343 - - 3 2 overlap 0.081140 -0.044654 0.220648 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.224822 -0.095807 0.602900 - 3 2 gth_ppl -0.041903 0.020161 -0.113038 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.042512 -0.018221 0.113965 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.029286 -0.009896 0.077906 - 3 2 rho_elec -0.335928 0.148302 -0.902326 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total -0.000070 -0.000115 0.000055 - - Sum of total 0.000462 0.001634 0.003228 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164619926985644 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H -0.00023972 -0.00052548 -0.00034252 - 3 2 H 0.00007033 0.00011527 -0.00005453 - SUM OF ATOMIC FORCES -0.00016939 -0.00041021 -0.00039706 0.00059550 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016305 -0.0000016305 - Core density on regular grids: 7.9999992576 -0.0000007424 - Total charge density on r-space grids: -0.0000023729 - Total charge density g-space grids: -0.0000023729 - - - Core Hamiltonian energy: 12.8205746217 - Hartree energy: 17.9748713622 - Exchange-correlation energy: -4.1271754196 - Coulomb (electron-electron) energy: 17.5445064971 - Maximum deviation from MO S-orthonormality 0.3331E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00168382 -17.1646199364 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016302 -0.0000016302 - Core density on regular grids: 7.9999992576 -0.0000007424 - Total charge density on r-space grids: -0.0000023726 - Total charge density g-space grids: -0.0000023726 - - - Core Hamiltonian energy: 12.8220009845 - Hartree energy: 17.9743269913 - Exchange-correlation energy: -4.1272799828 - Coulomb (electron-electron) energy: 17.5450635734 - Maximum deviation from MO S-orthonormality 0.8882E-15 - Minimum/Maximum MO magnitude 0.8581E+00 0.1571E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00021015 -17.1638425078 7.77E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016297 -0.0000016297 - Core density on regular grids: 7.9999992576 -0.0000007424 - Total charge density on r-space grids: -0.0000023721 - Total charge density g-space grids: -0.0000023721 - - - Core Hamiltonian energy: 12.8210204469 - Hartree energy: 17.9744410468 - Exchange-correlation energy: -4.1272680689 - Coulomb (electron-electron) energy: 17.5449631789 - Maximum deviation from MO S-orthonormality 0.2442E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00013537 -17.1646970760 -8.55E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016297 -0.0000016297 - Core density on regular grids: 7.9999992576 -0.0000007424 - Total charge density on r-space grids: -0.0000023721 - Total charge density g-space grids: -0.0000023721 - - - Core Hamiltonian energy: 12.8213875867 - Hartree energy: 17.9743547007 - Exchange-correlation energy: -4.1272851774 - Coulomb (electron-electron) energy: 17.5450642113 - Maximum deviation from MO S-orthonormality 0.2220E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00005367 -17.1644333907 2.64E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016297 -0.0000016297 - Core density on regular grids: 7.9999992576 -0.0000007424 - Total charge density on r-space grids: -0.0000023721 - Total charge density g-space grids: -0.0000023721 - - - Core Hamiltonian energy: 12.8211847502 - Hartree energy: 17.9743594124 - Exchange-correlation energy: -4.1272850919 - Coulomb (electron-electron) energy: 17.5450652068 - Maximum deviation from MO S-orthonormality 0.1110E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 5 Pulay/Diag. 0.50E+00 0.6 0.00000481 -17.1646314301 -1.98E-04 - - *** SCF run converged in 5 steps *** - - - Electronic density on regular grids: -8.0000016297 -0.0000016297 - Core density on regular grids: 7.9999992576 -0.0000007424 - Total charge density on r-space grids: -0.0000023721 - Total charge density g-space grids: -0.0000023721 - - Overlap energy of the core charge distribution: 0.00000004522853 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82118475015675 - Hartree energy: 17.97435941235935 - Exchange-correlation energy: -4.12728509193066 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54506520682285 - - Total energy: -17.16463143010088 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_10.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626186 -0.626186 - 2 H 2 0.686775 0.313225 - 3 H 2 0.687039 0.312961 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67402851974156 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476844 -0.476844 - 2 H 2 0.762164 0.237836 - 3 H 2 0.760992 0.239008 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700084 - 2 H 0.350309 - 3 H 0.349773 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.16651858 Y= 1.90890249 Z= -1.02161496 Total= 2.17148204 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90574700 -0.46823327 -0.32334280 -0.24931133 - Fermi Energy [eV] : -6.784106 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016297 -0.0000016297 - Core density on regular grids: 7.9999992576 -0.0000007424 - Total charge density on r-space grids: -0.0000023721 - Total charge density g-space grids: -0.0000023721 - - - Core Hamiltonian energy: 12.8211927847 - Hartree energy: 17.9743628554 - Exchange-correlation energy: -4.1272853800 - Coulomb (electron-electron) energy: 17.5450709320 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.022616 0.262699 -0.138610 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.057786 0.679106 -0.356644 - 1 1 gth_ppl 0.011036 -0.131047 0.068496 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.010833 0.128890 -0.067295 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.121113 1.392353 -0.735034 - 1 1 rho_elec 0.201664 -2.330641 1.232031 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total 0.000353 0.001361 0.002943 - - 2 2 overlap -0.058443 -0.218026 -0.082063 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.166803 -0.583243 -0.246297 - 2 2 gth_ppl 0.030821 0.110877 0.044544 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.031631 -0.110667 -0.046666 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.022109 -0.073858 -0.033787 - 2 2 rho_elec 0.248331 0.875266 0.364494 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total 0.000166 0.000349 0.000225 - - 3 2 overlap 0.081058 -0.044672 0.220673 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.224588 -0.095863 0.602941 - 3 2 gth_ppl -0.041857 0.020169 -0.113040 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.042464 -0.018224 0.113961 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.029281 -0.009862 0.077889 - 3 2 rho_elec -0.335579 0.148374 -0.902387 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total -0.000044 -0.000077 0.000037 - - Sum of total 0.000475 0.001633 0.003206 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620240586132 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H -0.00016587 -0.00034938 -0.00022524 - 3 2 H 0.00004423 0.00007736 -0.00003729 - SUM OF ATOMIC FORCES -0.00012164 -0.00027202 -0.00026253 0.00039713 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016292 -0.0000016292 - Core density on regular grids: 7.9999992570 -0.0000007430 - Total charge density on r-space grids: -0.0000023721 - Total charge density g-space grids: -0.0000023721 - - - Core Hamiltonian energy: 12.8217016326 - Hartree energy: 17.9739590863 - Exchange-correlation energy: -4.1273904504 - Coulomb (electron-electron) energy: 17.5456481473 - Maximum deviation from MO S-orthonormality 0.5551E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00104687 -17.1646202320 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016294 -0.0000016294 - Core density on regular grids: 7.9999992570 -0.0000007430 - Total charge density on r-space grids: -0.0000023723 - Total charge density g-space grids: -0.0000023723 - - - Core Hamiltonian energy: 12.8208377432 - Hartree energy: 17.9742884292 - Exchange-correlation energy: -4.1273270151 - Coulomb (electron-electron) energy: 17.5453109231 - Maximum deviation from MO S-orthonormality 0.2331E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00012654 -17.1650913433 -4.71E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016297 -0.0000016297 - Core density on regular grids: 7.9999992570 -0.0000007430 - Total charge density on r-space grids: -0.0000023726 - Total charge density g-space grids: -0.0000023726 - - - Core Hamiltonian energy: 12.8214275517 - Hartree energy: 17.9742183121 - Exchange-correlation energy: -4.1273342284 - Coulomb (electron-electron) energy: 17.5453723574 - Maximum deviation from MO S-orthonormality 0.2554E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00008181 -17.1645788652 5.12E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016297 -0.0000016297 - Core density on regular grids: 7.9999992570 -0.0000007430 - Total charge density on r-space grids: -0.0000023726 - Total charge density g-space grids: -0.0000023726 - - - Core Hamiltonian energy: 12.8212003803 - Hartree energy: 17.9742735311 - Exchange-correlation energy: -4.1273233183 - Coulomb (electron-electron) energy: 17.5453079686 - Maximum deviation from MO S-orthonormality 0.8932E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00003329 -17.1647399075 -1.61E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992570 -0.0000007430 - Total charge density on r-space grids: -0.0000023726 - Total charge density g-space grids: -0.0000023726 - - - Core Hamiltonian energy: 12.8213297327 - Hartree energy: 17.9742706521 - Exchange-correlation energy: -4.1273233583 - Coulomb (electron-electron) energy: 17.5453073002 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 5 Pulay/Diag. 0.50E+00 0.5 0.00000288 -17.1646134741 1.26E-04 - - *** SCF run converged in 5 steps *** - - - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992570 -0.0000007430 - Total charge density on r-space grids: -0.0000023726 - Total charge density g-space grids: -0.0000023726 - - Overlap energy of the core charge distribution: 0.00000004530260 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82132973265565 - Hartree energy: 17.97427065211214 - Exchange-correlation energy: -4.12732335829226 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54530730017107 - - Total energy: -17.16461347413670 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_10.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626164 -0.626164 - 2 H 2 0.686782 0.313218 - 3 H 2 0.687054 0.312946 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67418017309735 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476821 -0.476821 - 2 H 2 0.762201 0.237799 - 3 H 2 0.760978 0.239022 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700071 - 2 H 0.350312 - 3 H 0.349757 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.16635903 Y= 1.90889013 Z= -1.02188838 Total= 2.17158760 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90577030 -0.46823129 -0.32336037 -0.24931587 - Fermi Energy [eV] : -6.784230 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992570 -0.0000007430 - Total charge density on r-space grids: -0.0000023726 - Total charge density g-space grids: -0.0000023726 - - - Core Hamiltonian energy: 12.8213247793 - Hartree energy: 17.9742685254 - Exchange-correlation energy: -4.1273231540 - Coulomb (electron-electron) energy: 17.5453037388 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.022582 0.262753 -0.138635 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.057677 0.679317 -0.356673 - 1 1 gth_ppl 0.011011 -0.131096 0.068493 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.010807 0.128933 -0.067287 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.120940 1.392420 -0.735109 - 1 1 rho_elec 0.201379 -2.330897 1.232212 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total 0.000383 0.001430 0.003001 - - 2 2 overlap -0.058435 -0.218071 -0.082050 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.166793 -0.583426 -0.246287 - 2 2 gth_ppl 0.030823 0.110923 0.044547 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.031633 -0.110708 -0.046672 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.022148 -0.073978 -0.033849 - 2 2 rho_elec 0.248314 0.875523 0.364477 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total 0.000129 0.000261 0.000167 - - 3 2 overlap 0.081017 -0.044682 0.220684 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.224470 -0.095890 0.602961 - 3 2 gth_ppl -0.041834 0.020174 -0.113040 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.042440 -0.018225 0.113958 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.029278 -0.009846 0.077880 - 3 2 rho_elec -0.335402 0.148411 -0.902416 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total -0.000032 -0.000058 0.000027 - - Sum of total 0.000481 0.001633 0.003195 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620349906528 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H -0.00012898 -0.00026139 -0.00016666 - 3 2 H 0.00003160 0.00005818 -0.00002749 - SUM OF ATOMIC FORCES -0.00009737 -0.00020321 -0.00019415 0.00029744 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016298 -0.0000016298 - Core density on regular grids: 7.9999992567 -0.0000007433 - Total charge density on r-space grids: -0.0000023731 - Total charge density g-space grids: -0.0000023731 - - - Core Hamiltonian energy: 12.8212629777 - Hartree energy: 17.9743261310 - Exchange-correlation energy: -4.1273189862 - Coulomb (electron-electron) energy: 17.5453027369 - Maximum deviation from MO S-orthonormality 0.6661E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00036815 -17.1646203780 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016297 -0.0000016297 - Core density on regular grids: 7.9999992567 -0.0000007433 - Total charge density on r-space grids: -0.0000023730 - Total charge density g-space grids: -0.0000023730 - - - Core Hamiltonian energy: 12.8215455058 - Hartree energy: 17.9742186429 - Exchange-correlation energy: -4.1273398709 - Coulomb (electron-electron) energy: 17.5454130505 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00004074 -17.1644662228 1.54E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992567 -0.0000007433 - Total charge density on r-space grids: -0.0000023729 - Total charge density g-space grids: -0.0000023729 - - - Core Hamiltonian energy: 12.8213561350 - Hartree energy: 17.9742429443 - Exchange-correlation energy: -4.1273374836 - Coulomb (electron-electron) energy: 17.5453921222 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00002650 -17.1646289049 -1.63E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992567 -0.0000007433 - Total charge density on r-space grids: -0.0000023729 - Total charge density g-space grids: -0.0000023729 - - - Core Hamiltonian energy: 12.8214356398 - Hartree energy: 17.9742218120 - Exchange-correlation energy: -4.1273416315 - Coulomb (electron-electron) energy: 17.5454165292 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00001168 -17.1645746803 5.42E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992567 -0.0000007433 - Total charge density on r-space grids: -0.0000023729 - Total charge density g-space grids: -0.0000023729 - - - Core Hamiltonian energy: 12.8213865534 - Hartree energy: 17.9742227903 - Exchange-correlation energy: -4.1273416262 - Coulomb (electron-electron) energy: 17.5454168168 - Maximum deviation from MO S-orthonormality 0.2220E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 5 Pulay/Diag. 0.50E+00 0.5 0.00000089 -17.1646227830 -4.81E-05 - - *** SCF run converged in 5 steps *** - - - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992567 -0.0000007433 - Total charge density on r-space grids: -0.0000023729 - Total charge density g-space grids: -0.0000023729 - - Overlap energy of the core charge distribution: 0.00000004533974 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82138655342980 - Hartree energy: 17.97422279033758 - Exchange-correlation energy: -4.12734162622361 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54541681676019 - - Total energy: -17.16462278303133 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_10.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626154 -0.626154 - 2 H 2 0.686786 0.313214 - 3 H 2 0.687061 0.312939 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67425302832944 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476810 -0.476810 - 2 H 2 0.762219 0.237781 - 3 H 2 0.760971 0.239029 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700064 - 2 H 0.350314 - 3 H 0.349748 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.16627544 Y= 1.90888852 Z= -1.02201748 Total= 2.17164054 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90578337 -0.46823175 -0.32337052 -0.24931952 - Fermi Energy [eV] : -6.784329 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992567 -0.0000007433 - Total charge density on r-space grids: -0.0000023729 - Total charge density g-space grids: -0.0000023729 - - - Core Hamiltonian energy: 12.8213882560 - Hartree energy: 17.9742235414 - Exchange-correlation energy: -4.1273416896 - Coulomb (electron-electron) energy: 17.5454180496 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.022565 0.262780 -0.138648 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.057623 0.679422 -0.356689 - 1 1 gth_ppl 0.010998 -0.131121 0.068492 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.010794 0.128955 -0.067283 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.120852 1.392454 -0.735144 - 1 1 rho_elec 0.201235 -2.331026 1.232300 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total 0.000398 0.001464 0.003029 - - 2 2 overlap -0.058431 -0.218094 -0.082043 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.166788 -0.583518 -0.246282 - 2 2 gth_ppl 0.030824 0.110946 0.044549 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.031634 -0.110729 -0.046675 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.022167 -0.074039 -0.033879 - 2 2 rho_elec 0.248306 0.875652 0.364468 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total 0.000111 0.000217 0.000137 - - 3 2 overlap 0.080996 -0.044686 0.220691 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.224412 -0.095904 0.602971 - 3 2 gth_ppl -0.041822 0.020176 -0.113041 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.042428 -0.018226 0.113957 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.029277 -0.009837 0.077875 - 3 2 rho_elec -0.335315 0.148429 -0.902431 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total -0.000025 -0.000049 0.000023 - - Sum of total 0.000484 0.001633 0.003189 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620392715186 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H -0.00011051 -0.00021730 -0.00013731 - 3 2 H 0.00002509 0.00004872 -0.00002324 - SUM OF ATOMIC FORCES -0.00008542 -0.00016858 -0.00016054 0.00024797 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992566 -0.0000007434 - Total charge density on r-space grids: -0.0000023730 - Total charge density g-space grids: -0.0000023730 - - - Core Hamiltonian energy: 12.8214428999 - Hartree energy: 17.9741824954 - Exchange-correlation energy: -4.1273553051 - Coulomb (electron-electron) energy: 17.5454967357 - Maximum deviation from MO S-orthonormality 0.3331E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00007951 -17.1646204104 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992566 -0.0000007434 - Total charge density on r-space grids: -0.0000023730 - Total charge density g-space grids: -0.0000023730 - - - Core Hamiltonian energy: 12.8213971763 - Hartree energy: 17.9741997055 - Exchange-correlation energy: -4.1273518233 - Coulomb (electron-electron) energy: 17.5454788862 - Maximum deviation from MO S-orthonormality 0.8882E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00000609 -17.1646454420 -2.50E-05 - - *** SCF run converged in 2 steps *** - - - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992566 -0.0000007434 - Total charge density on r-space grids: -0.0000023730 - Total charge density g-space grids: -0.0000023730 - - Overlap energy of the core charge distribution: 0.00000004535834 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82139717626357 - Hartree energy: 17.97419970554164 - Exchange-correlation energy: -4.12735182326028 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54547888618420 - - Total energy: -17.16464544201157 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_10.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626150 -0.626150 - 2 H 2 0.686787 0.313213 - 3 H 2 0.687063 0.312937 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67429565005244 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476806 -0.476806 - 2 H 2 0.762228 0.237772 - 3 H 2 0.760966 0.239034 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700063 - 2 H 0.350315 - 3 H 0.349746 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.16623872 Y= 1.90888777 Z= -1.02209393 Total= 2.17167305 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90578885 -0.46823080 -0.32337500 -0.24932068 - Fermi Energy [eV] : -6.784361 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992566 -0.0000007434 - Total charge density on r-space grids: -0.0000023730 - Total charge density g-space grids: -0.0000023730 - - - Core Hamiltonian energy: 12.8214250878 - Hartree energy: 17.9741967554 - Exchange-correlation energy: -4.1273517538 - Coulomb (electron-electron) energy: 17.5454801160 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.022557 0.262793 -0.138654 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.057596 0.679474 -0.356696 - 1 1 gth_ppl 0.010992 -0.131133 0.068491 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.010787 0.128965 -0.067281 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.120811 1.392476 -0.735162 - 1 1 rho_elec 0.201166 -2.331094 1.232345 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total 0.000406 0.001481 0.003044 - - 2 2 overlap -0.058429 -0.218105 -0.082040 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.166786 -0.583563 -0.246280 - 2 2 gth_ppl 0.030825 0.110957 0.044550 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.031635 -0.110739 -0.046676 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.022176 -0.074069 -0.033895 - 2 2 rho_elec 0.248302 0.875715 0.364463 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total 0.000101 0.000195 0.000123 - - 3 2 overlap 0.080986 -0.044689 0.220694 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.224382 -0.095911 0.602975 - 3 2 gth_ppl -0.041816 0.020177 -0.113041 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.042422 -0.018226 0.113957 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.029276 -0.009833 0.077873 - 3 2 rho_elec -0.335270 0.148438 -0.902437 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total -0.000022 -0.000044 0.000020 - - Sum of total 0.000485 0.001633 0.003187 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620411153415 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H -0.00010125 -0.00019540 -0.00012264 - 3 2 H 0.00002190 0.00004380 -0.00002045 - SUM OF ATOMIC FORCES -0.00007936 -0.00015159 -0.00014309 0.00022305 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992565 -0.0000007435 - Total charge density on r-space grids: -0.0000023731 - Total charge density g-space grids: -0.0000023731 - - - Core Hamiltonian energy: 12.8214551996 - Hartree energy: 17.9741734885 - Exchange-correlation energy: -4.1273586072 - Coulomb (electron-electron) energy: 17.5455220025 - Maximum deviation from MO S-orthonormality 0.6661E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00003528 -17.1646204196 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992565 -0.0000007435 - Total charge density on r-space grids: -0.0000023731 - Total charge density g-space grids: -0.0000023731 - - - Core Hamiltonian energy: 12.8214000551 - Hartree energy: 17.9741949210 - Exchange-correlation energy: -4.1273547429 - Coulomb (electron-electron) energy: 17.5454995687 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00001346 -17.1646502673 -2.98E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992565 -0.0000007435 - Total charge density on r-space grids: -0.0000023731 - Total charge density g-space grids: -0.0000023731 - - - Core Hamiltonian energy: 12.8214476827 - Hartree energy: 17.9741875093 - Exchange-correlation energy: -4.1273560223 - Coulomb (electron-electron) energy: 17.5455063410 - Maximum deviation from MO S-orthonormality 0.1110E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 3 Pulay/Diag. 0.50E+00 0.6 0.00000442 -17.1646113309 3.89E-05 - - *** SCF run converged in 3 steps *** - - - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992565 -0.0000007435 - Total charge density on r-space grids: -0.0000023731 - Total charge density g-space grids: -0.0000023731 - - Overlap energy of the core charge distribution: 0.00000004536764 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82144768271486 - Hartree energy: 17.97418750926681 - Exchange-correlation energy: -4.12735602233785 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54550634098871 - - Total energy: -17.16461133090337 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_10.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626145 -0.626145 - 2 H 2 0.686789 0.313211 - 3 H 2 0.687066 0.312934 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67430651348289 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476802 -0.476802 - 2 H 2 0.762233 0.237767 - 3 H 2 0.760966 0.239034 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700059 - 2 H 0.350315 - 3 H 0.349742 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.16621569 Y= 1.90888294 Z= -1.02211977 Total= 2.17167920 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90579223 -0.46823118 -0.32337729 -0.24932136 - Fermi Energy [eV] : -6.784379 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992565 -0.0000007435 - Total charge density on r-space grids: -0.0000023731 - Total charge density g-space grids: -0.0000023731 - - - Core Hamiltonian energy: 12.8214348916 - Hartree energy: 17.9741905625 - Exchange-correlation energy: -4.1273553732 - Coulomb (electron-electron) energy: 17.5455025446 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.022553 0.262801 -0.138657 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.057583 0.679501 -0.356700 - 1 1 gth_ppl 0.010988 -0.131140 0.068491 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.010784 0.128971 -0.067280 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.120788 1.392479 -0.735173 - 1 1 rho_elec 0.201129 -2.331122 1.232369 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total 0.000410 0.001490 0.003050 - - 2 2 overlap -0.058428 -0.218111 -0.082038 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.166785 -0.583587 -0.246279 - 2 2 gth_ppl 0.030825 0.110963 0.044550 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.031635 -0.110745 -0.046677 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.022181 -0.074084 -0.033903 - 2 2 rho_elec 0.248300 0.875749 0.364461 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total 0.000097 0.000184 0.000115 - - 3 2 overlap 0.080981 -0.044690 0.220695 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.224368 -0.095914 0.602978 - 3 2 gth_ppl -0.041814 0.020177 -0.113041 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.042419 -0.018226 0.113957 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.029276 -0.009831 0.077872 - 3 2 rho_elec -0.335249 0.148442 -0.902442 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total -0.000020 -0.000042 0.000020 - - Sum of total 0.000486 0.001633 0.003185 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620419635455 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H -0.00009667 -0.00018421 -0.00011532 - 3 2 H 0.00002037 0.00004153 -0.00001957 - SUM OF ATOMIC FORCES -0.00007630 -0.00014267 -0.00013488 0.00021064 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992565 -0.0000007435 - Total charge density on r-space grids: -0.0000023731 - Total charge density g-space grids: -0.0000023731 - - - Core Hamiltonian energy: 12.8214238824 - Hartree energy: 17.9742008142 - Exchange-correlation energy: -4.1273546198 - Coulomb (electron-electron) energy: 17.5454979733 - Maximum deviation from MO S-orthonormality 0.2295E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00003086 -17.1646204236 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992565 -0.0000007435 - Total charge density on r-space grids: -0.0000023731 - Total charge density g-space grids: -0.0000023731 - - - Core Hamiltonian energy: 12.8214900909 - Hartree energy: 17.9741751664 - Exchange-correlation energy: -4.1273593062 - Coulomb (electron-electron) energy: 17.5455252628 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00001371 -17.1645845494 3.59E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992565 -0.0000007435 - Total charge density on r-space grids: -0.0000023731 - Total charge density g-space grids: -0.0000023731 - - - Core Hamiltonian energy: 12.8214325737 - Hartree energy: 17.9741834841 - Exchange-correlation energy: -4.1273579417 - Coulomb (electron-electron) energy: 17.5455181985 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00000311 -17.1646323844 -4.78E-05 - - *** SCF run converged in 3 steps *** - - - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992565 -0.0000007435 - Total charge density on r-space grids: -0.0000023731 - Total charge density g-space grids: -0.0000023731 - - Overlap energy of the core charge distribution: 0.00000004537229 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82143257373502 - Hartree energy: 17.97418348410880 - Exchange-correlation energy: -4.12735794172611 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54551819852735 - - Total energy: -17.16463238442483 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_10.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626145 -0.626145 - 2 H 2 0.686788 0.313212 - 3 H 2 0.687067 0.312933 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67431954421751 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476801 -0.476801 - 2 H 2 0.762235 0.237765 - 3 H 2 0.760965 0.239035 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700058 - 2 H 0.350316 - 3 H 0.349740 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.16620425 Y= 1.90888469 Z= -1.02213459 Total= 2.17168684 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90579415 -0.46823144 -0.32337870 -0.24932205 - Fermi Energy [eV] : -6.784398 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992565 -0.0000007435 - Total charge density on r-space grids: -0.0000023731 - Total charge density g-space grids: -0.0000023731 - - - Core Hamiltonian energy: 12.8214461624 - Hartree energy: 17.9741821856 - Exchange-correlation energy: -4.1273582711 - Coulomb (electron-electron) energy: 17.5455202005 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.022551 0.262804 -0.138659 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.057576 0.679514 -0.356702 - 1 1 gth_ppl 0.010987 -0.131143 0.068491 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.010782 0.128973 -0.067279 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.120776 1.392483 -0.735176 - 1 1 rho_elec 0.201110 -2.331138 1.232379 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total 0.000412 0.001494 0.003054 - - 2 2 overlap -0.058427 -0.218114 -0.082037 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.166784 -0.583598 -0.246278 - 2 2 gth_ppl 0.030825 0.110965 0.044551 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.031635 -0.110747 -0.046677 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.022183 -0.074092 -0.033906 - 2 2 rho_elec 0.248299 0.875765 0.364460 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total 0.000094 0.000179 0.000112 - - 3 2 overlap 0.080978 -0.044690 0.220696 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.224360 -0.095916 0.602980 - 3 2 gth_ppl -0.041812 0.020177 -0.113041 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.042417 -0.018226 0.113956 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.029275 -0.009830 0.077871 - 3 2 rho_elec -0.335238 0.148445 -0.902444 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total -0.000020 -0.000040 0.000019 - - Sum of total 0.000487 0.001633 0.003185 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620423690280 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H -0.00009434 -0.00017871 -0.00011162 - 3 2 H 0.00001951 0.00004036 -0.00001918 - SUM OF ATOMIC FORCES -0.00007483 -0.00013834 -0.00013081 0.00020457 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - ******************************************************************************* - *** BRENT - NUMBER OF ENERGY EVALUATIONS : 7 *** - ******************************************************************************* - - -------- Informations at step = 10 ------------ - Optimization Method = CG - Total Energy = -17.1646204237 - Real energy change = 0.0000000310 - Decrease in energy = NO - Used time = 50.690 - - Convergence check : - Max. step size = 0.0010438900 - Conv. limit for step size = 0.0010000000 - Convergence in step size = NO - RMS step size = 0.0005033489 - Conv. limit for RMS step = 0.0010000000 - Convergence in RMS step = YES - Max. gradient = 0.0001794506 - Conv. limit for gradients = 0.0010000000 - Conv. in gradients = YES - RMS gradient = 0.0000865285 - Conv. limit for RMS grad. = 0.0010000000 - Conv. in RMS gradients = YES - --------------------------------------------------- - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992565 -0.0000007435 - Total charge density on r-space grids: -0.0000023731 - Total charge density g-space grids: -0.0000023731 - - - Core Hamiltonian energy: 12.8214673393 - Hartree energy: 17.9741646046 - Exchange-correlation energy: -4.1273618670 - Coulomb (electron-electron) energy: 17.5455411808 - Maximum deviation from MO S-orthonormality 0.6661E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00001691 -17.1646204237 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992565 -0.0000007435 - Total charge density on r-space grids: -0.0000023731 - Total charge density g-space grids: -0.0000023731 - - - Core Hamiltonian energy: 12.8214038520 - Hartree energy: 17.9741890543 - Exchange-correlation energy: -4.1273573144 - Coulomb (electron-electron) energy: 17.5455151576 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00001101 -17.1646549086 -3.45E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992565 -0.0000007435 - Total charge density on r-space grids: -0.0000023731 - Total charge density g-space grids: -0.0000023731 - - - Core Hamiltonian energy: 12.8214562422 - Hartree energy: 17.9741831830 - Exchange-correlation energy: -4.1273581550 - Coulomb (electron-electron) energy: 17.5455197199 - Maximum deviation from MO S-orthonormality 0.7772E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00000233 -17.1646092303 4.57E-05 - - *** SCF run converged in 3 steps *** - - - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992565 -0.0000007435 - Total charge density on r-space grids: -0.0000023731 - Total charge density g-space grids: -0.0000023731 - - Overlap energy of the core charge distribution: 0.00000004537229 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82145624221130 - Hartree energy: 17.97418318302654 - Exchange-correlation energy: -4.12735815501678 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54551971991866 - - Total energy: -17.16460923032148 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_10.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626145 -0.626145 - 2 H 2 0.686789 0.313211 - 3 H 2 0.687067 0.312933 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67431877410041 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476801 -0.476801 - 2 H 2 0.762235 0.237765 - 3 H 2 0.760965 0.239035 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700058 - 2 H 0.350316 - 3 H 0.349740 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.16620474 Y= 1.90888415 Z= -1.02213532 Total= 2.17168674 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90579393 -0.46823125 -0.32337856 -0.24932186 - Fermi Energy [eV] : -6.784393 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992565 -0.0000007435 - Total charge density on r-space grids: -0.0000023731 - Total charge density g-space grids: -0.0000023731 - - - Core Hamiltonian energy: 12.8214454944 - Hartree energy: 17.9741827286 - Exchange-correlation energy: -4.1273581462 - Coulomb (electron-electron) energy: 17.5455194733 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.022551 0.262804 -0.138659 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.057576 0.679514 -0.356702 - 1 1 gth_ppl 0.010987 -0.131143 0.068491 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.010782 0.128973 -0.067279 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.120776 1.392484 -0.735176 - 1 1 rho_elec 0.201110 -2.331138 1.232379 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total 0.000412 0.001494 0.003054 - - 2 2 overlap -0.058427 -0.218114 -0.082037 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.166784 -0.583598 -0.246278 - 2 2 gth_ppl 0.030825 0.110965 0.044551 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.031635 -0.110747 -0.046677 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.022183 -0.074092 -0.033906 - 2 2 rho_elec 0.248299 0.875765 0.364460 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total 0.000094 0.000179 0.000112 - - 3 2 overlap 0.080978 -0.044690 0.220696 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.224360 -0.095916 0.602980 - 3 2 gth_ppl -0.041812 0.020177 -0.113041 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.042417 -0.018226 0.113956 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.029275 -0.009830 0.077871 - 3 2 rho_elec -0.335238 0.148445 -0.902444 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total -0.000020 -0.000040 0.000019 - - Sum of total 0.000487 0.001633 0.003185 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620423690330 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H -0.00009436 -0.00017874 -0.00011164 - 3 2 H 0.00001954 0.00004035 -0.00001910 - SUM OF ATOMIC FORCES -0.00007482 -0.00013839 -0.00013074 0.00020456 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - -------------------------- - OPTIMIZATION STEP: 11 - -------------------------- - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992565 -0.0000007435 - Total charge density on r-space grids: -0.0000023731 - Total charge density g-space grids: -0.0000023731 - - - Core Hamiltonian energy: 12.8214318800 - Hartree energy: 17.9741939661 - Exchange-correlation energy: -4.1273557692 - Coulomb (electron-electron) energy: 17.5455060258 - Maximum deviation from MO S-orthonormality 0.4441E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00001091 -17.1646204237 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992565 -0.0000007435 - Total charge density on r-space grids: -0.0000023731 - Total charge density g-space grids: -0.0000023731 - - - Core Hamiltonian energy: 12.8214681590 - Hartree energy: 17.9741800584 - Exchange-correlation energy: -4.1273583975 - Coulomb (electron-electron) energy: 17.5455208296 - Maximum deviation from MO S-orthonormality 0.1443E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00000606 -17.1646006807 1.97E-05 - - *** SCF run converged in 2 steps *** - - - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992565 -0.0000007435 - Total charge density on r-space grids: -0.0000023731 - Total charge density g-space grids: -0.0000023731 - - Overlap energy of the core charge distribution: 0.00000004537229 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82146815897334 - Hartree energy: 17.97418005836584 - Exchange-correlation energy: -4.12735839745942 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54552082958247 - - Total energy: -17.16460068066278 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_11.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626143 -0.626143 - 2 H 2 0.686789 0.313211 - 3 H 2 0.687068 0.312932 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67431156022991 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476800 -0.476800 - 2 H 2 0.762235 0.237765 - 3 H 2 0.760965 0.239035 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700057 - 2 H 0.350315 - 3 H 0.349740 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.16620402 Y= 1.90888131 Z= -1.02213292 Total= 2.17168307 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90579382 -0.46823121 -0.32337838 -0.24932168 - Fermi Energy [eV] : -6.784388 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164600680662783 - - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992545 -0.0000007455 - Total charge density on r-space grids: -0.0000023752 - Total charge density g-space grids: -0.0000023752 - - - Core Hamiltonian energy: 12.8217007984 - Hartree energy: 17.9740654189 - Exchange-correlation energy: -4.1274959490 - Coulomb (electron-electron) energy: 17.5464626977 - Maximum deviation from MO S-orthonormality 0.3331E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00092481 -17.1646202317 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016294 -0.0000016294 - Core density on regular grids: 7.9999992545 -0.0000007455 - Total charge density on r-space grids: -0.0000023750 - Total charge density g-space grids: -0.0000023750 - - - Core Hamiltonian energy: 12.8232193853 - Hartree energy: 17.9734856417 - Exchange-correlation energy: -4.1276073086 - Coulomb (electron-electron) energy: 17.5470712879 - Maximum deviation from MO S-orthonormality 0.1887E-14 - Minimum/Maximum MO magnitude 0.8581E+00 0.1571E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00022723 -17.1637927816 8.27E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016290 -0.0000016290 - Core density on regular grids: 7.9999992545 -0.0000007455 - Total charge density on r-space grids: -0.0000023745 - Total charge density g-space grids: -0.0000023745 - - - Core Hamiltonian energy: 12.8221165355 - Hartree energy: 17.9735854740 - Exchange-correlation energy: -4.1275984610 - Coulomb (electron-electron) energy: 17.5470002276 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00011314 -17.1647869515 -9.94E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016290 -0.0000016290 - Core density on regular grids: 7.9999992545 -0.0000007455 - Total charge density on r-space grids: -0.0000023745 - Total charge density g-space grids: -0.0000023745 - - - Core Hamiltonian energy: 12.8224115849 - Hartree energy: 17.9735480264 - Exchange-correlation energy: -4.1276071669 - Coulomb (electron-electron) energy: 17.5470530194 - Maximum deviation from MO S-orthonormality 0.2442E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00003418 -17.1645380556 2.49E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016290 -0.0000016290 - Core density on regular grids: 7.9999992545 -0.0000007455 - Total charge density on r-space grids: -0.0000023745 - Total charge density g-space grids: -0.0000023745 - - - Core Hamiltonian energy: 12.8223134207 - Hartree energy: 17.9735523811 - Exchange-correlation energy: -4.1276072319 - Coulomb (electron-electron) energy: 17.5470549738 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 5 Pulay/Diag. 0.50E+00 0.5 0.00000384 -17.1646319301 -9.39E-05 - - *** SCF run converged in 5 steps *** - - - Electronic density on regular grids: -8.0000016290 -0.0000016290 - Core density on regular grids: 7.9999992545 -0.0000007455 - Total charge density on r-space grids: -0.0000023745 - Total charge density g-space grids: -0.0000023745 - - Overlap energy of the core charge distribution: 0.00000004586647 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82231342074017 - Hartree energy: 17.97355238112557 - Exchange-correlation energy: -4.12760723193534 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54705497377120 - - Total energy: -17.16463193011796 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_11.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626098 -0.626098 - 2 H 2 0.686791 0.313209 - 3 H 2 0.687112 0.312888 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67538137557992 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476639 -0.476639 - 2 H 2 0.762461 0.237539 - 3 H 2 0.760900 0.239100 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700135 - 2 H 0.350415 - 3 H 0.349718 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.16642575 Y= 1.90865093 Z= -1.02255065 Total= 2.17169421 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90592132 -0.46830126 -0.32342130 -0.24935036 - Fermi Energy [eV] : -6.785168 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164631930117956 - - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016278 -0.0000016278 - Core density on regular grids: 7.9999992499 -0.0000007501 - Total charge density on r-space grids: -0.0000023779 - Total charge density g-space grids: -0.0000023779 - - - Core Hamiltonian energy: 12.8239873447 - Hartree energy: 17.9723405414 - Exchange-correlation energy: -4.1280559023 - Coulomb (electron-electron) energy: 17.5497976122 - Maximum deviation from MO S-orthonormality 0.2600E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1572E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00035204 -17.1646185155 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016279 -0.0000016279 - Core density on regular grids: 7.9999992499 -0.0000007501 - Total charge density on r-space grids: -0.0000023780 - Total charge density g-space grids: -0.0000023780 - - - Core Hamiltonian energy: 12.8233927474 - Hartree energy: 17.9725674573 - Exchange-correlation energy: -4.1280122460 - Coulomb (electron-electron) energy: 17.5495585655 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1572E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00008938 -17.1649425405 -3.24E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016281 -0.0000016281 - Core density on regular grids: 7.9999992499 -0.0000007501 - Total charge density on r-space grids: -0.0000023782 - Total charge density g-space grids: -0.0000023782 - - - Core Hamiltonian energy: 12.8238267835 - Hartree energy: 17.9725281196 - Exchange-correlation energy: -4.1280156823 - Coulomb (electron-electron) energy: 17.5495857963 - Maximum deviation from MO S-orthonormality 0.1110E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1572E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00004240 -17.1645512785 3.91E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016281 -0.0000016281 - Core density on regular grids: 7.9999992499 -0.0000007501 - Total charge density on r-space grids: -0.0000023782 - Total charge density g-space grids: -0.0000023782 - - - Core Hamiltonian energy: 12.8237131982 - Hartree energy: 17.9725415621 - Exchange-correlation energy: -4.1280124840 - Coulomb (electron-electron) energy: 17.5495663208 - Maximum deviation from MO S-orthonormality 0.2887E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1572E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00001252 -17.1646482229 -9.69E-05 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016281 -0.0000016281 - Core density on regular grids: 7.9999992499 -0.0000007501 - Total charge density on r-space grids: -0.0000023782 - Total charge density g-space grids: -0.0000023782 - - - Core Hamiltonian energy: 12.8237489484 - Hartree energy: 17.9725399167 - Exchange-correlation energy: -4.1280124482 - Coulomb (electron-electron) energy: 17.5495655075 - Maximum deviation from MO S-orthonormality 0.3331E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1572E+01 - 5 Pulay/Diag. 0.50E+00 0.5 0.00000143 -17.1646140823 3.41E-05 - - *** SCF run converged in 5 steps *** - - - Electronic density on regular grids: -8.0000016281 -0.0000016281 - Core density on regular grids: 7.9999992499 -0.0000007501 - Total charge density on r-space grids: -0.0000023782 - Total charge density g-space grids: -0.0000023782 - - Overlap energy of the core charge distribution: 0.00000004669072 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82374894843944 - Hartree energy: 17.97253991668769 - Exchange-correlation energy: -4.12801244816915 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54956550754499 - - Total energy: -17.16461408226613 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_11.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626021 -0.626021 - 2 H 2 0.686794 0.313206 - 3 H 2 0.687184 0.312816 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.724 0.276 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67711398448732 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476377 -0.476377 - 2 H 2 0.762829 0.237171 - 3 H 2 0.760794 0.239206 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700259 - 2 H 0.350575 - 3 H 0.349682 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.16678795 Y= 1.90826425 Z= -1.02323106 Total= 2.17170267 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90612511 -0.46841156 -0.32348759 -0.24939367 - Fermi Energy [eV] : -6.786347 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164614082266134 - - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - ******************************************************************************* - *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 3 *** - ******************************************************************************* - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016268 -0.0000016268 - Core density on regular grids: 7.9999992545 -0.0000007455 - Total charge density on r-space grids: -0.0000023724 - Total charge density g-space grids: -0.0000023724 - - - Core Hamiltonian energy: 12.8244160123 - Hartree energy: 17.9718392102 - Exchange-correlation energy: -4.1279839544 - Coulomb (electron-electron) energy: 17.5490766448 - Maximum deviation from MO S-orthonormality 0.4441E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1572E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00319148 -17.1646192320 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016276 -0.0000016276 - Core density on regular grids: 7.9999992545 -0.0000007455 - Total charge density on r-space grids: -0.0000023731 - Total charge density g-space grids: -0.0000023731 - - - Core Hamiltonian energy: 12.8193300963 - Hartree energy: 17.9737800651 - Exchange-correlation energy: -4.1276110294 - Coulomb (electron-electron) energy: 17.5470410868 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8577E+00 0.1571E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00075778 -17.1673913680 -2.77E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016290 -0.0000016290 - Core density on regular grids: 7.9999992545 -0.0000007455 - Total charge density on r-space grids: -0.0000023746 - Total charge density g-space grids: -0.0000023746 - - - Core Hamiltonian energy: 12.8230068021 - Hartree energy: 17.9734450036 - Exchange-correlation energy: -4.1276407065 - Coulomb (electron-electron) energy: 17.5472817290 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8581E+00 0.1571E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00038755 -17.1640794008 3.31E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016290 -0.0000016290 - Core density on regular grids: 7.9999992545 -0.0000007455 - Total charge density on r-space grids: -0.0000023746 - Total charge density g-space grids: -0.0000023746 - - - Core Hamiltonian energy: 12.8220031902 - Hartree energy: 17.9735803010 - Exchange-correlation energy: -4.1276098040 - Coulomb (electron-electron) energy: 17.5470947134 - Maximum deviation from MO S-orthonormality 0.2220E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00011983 -17.1649168128 -8.37E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016290 -0.0000016290 - Core density on regular grids: 7.9999992545 -0.0000007455 - Total charge density on r-space grids: -0.0000023745 - Total charge density g-space grids: -0.0000023745 - - - Core Hamiltonian energy: 12.8223538800 - Hartree energy: 17.9735653558 - Exchange-correlation energy: -4.1276096024 - Coulomb (electron-electron) energy: 17.5470883028 - Maximum deviation from MO S-orthonormality 0.8882E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 5 Pulay/Diag. 0.50E+00 0.5 0.00001319 -17.1645808666 3.36E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016290 -0.0000016290 - Core density on regular grids: 7.9999992545 -0.0000007455 - Total charge density on r-space grids: -0.0000023745 - Total charge density g-space grids: -0.0000023745 - - - Core Hamiltonian energy: 12.8223309108 - Hartree energy: 17.9735587032 - Exchange-correlation energy: -4.1276086271 - Coulomb (electron-electron) energy: 17.5470773813 - Maximum deviation from MO S-orthonormality 0.1443E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00000468 -17.1646095132 -2.86E-05 - - *** SCF run converged in 6 steps *** - - - Electronic density on regular grids: -8.0000016290 -0.0000016290 - Core density on regular grids: 7.9999992545 -0.0000007455 - Total charge density on r-space grids: -0.0000023745 - Total charge density g-space grids: -0.0000023745 - - Overlap energy of the core charge distribution: 0.00000004586647 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82233091079332 - Hartree energy: 17.97355870318691 - Exchange-correlation energy: -4.12760862714856 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54707738129601 - - Total energy: -17.16460951321670 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_11.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626096 -0.626096 - 2 H 2 0.686791 0.313209 - 3 H 2 0.687112 0.312888 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67538531914845 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476639 -0.476639 - 2 H 2 0.762462 0.237538 - 3 H 2 0.760899 0.239101 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700133 - 2 H 0.350413 - 3 H 0.349718 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.16642908 Y= 1.90863986 Z= -1.02255574 Total= 2.17168714 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90591865 -0.46829854 -0.32341843 -0.24934762 - Fermi Energy [eV] : -6.785094 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016290 -0.0000016290 - Core density on regular grids: 7.9999992545 -0.0000007455 - Total charge density on r-space grids: -0.0000023745 - Total charge density g-space grids: -0.0000023745 - - - Core Hamiltonian energy: 12.8223235742 - Hartree energy: 17.9735544050 - Exchange-correlation energy: -4.1276078035 - Coulomb (electron-electron) energy: 17.5470627852 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.022515 0.263059 -0.138634 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.057351 0.680531 -0.356406 - 1 1 gth_ppl 0.010920 -0.131409 0.068395 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.010712 0.129246 -0.067179 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.120638 1.392963 -0.734905 - 1 1 rho_elec 0.200878 -2.332413 1.232067 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total 0.000581 0.001977 0.003338 - - 2 2 overlap -0.058449 -0.218335 -0.082076 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.166944 -0.584531 -0.246537 - 2 2 gth_ppl 0.030877 0.111217 0.044632 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.031694 -0.111007 -0.046774 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.022401 -0.074830 -0.034232 - 2 2 rho_elec 0.248524 0.877107 0.364828 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total -0.000088 -0.000380 -0.000159 - - 3 2 overlap 0.080965 -0.044723 0.220709 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.224295 -0.096000 0.602943 - 3 2 gth_ppl -0.041797 0.020192 -0.113026 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.042407 -0.018238 0.113953 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.029259 -0.009783 0.077818 - 3 2 rho_elec -0.335153 0.148568 -0.902419 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total -0.000025 0.000015 -0.000021 - - Sum of total 0.000469 0.001612 0.003158 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620324279014 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H 0.00008755 0.00038028 0.00015925 - 3 2 H 0.00002484 -0.00001508 0.00002129 - SUM OF ATOMIC FORCES 0.00011239 0.00036520 0.00018054 0.00042261 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016322 -0.0000016322 - Core density on regular grids: 7.9999992550 -0.0000007450 - Total charge density on r-space grids: -0.0000023772 - Total charge density g-space grids: -0.0000023772 - - - Core Hamiltonian energy: 12.8191041991 - Hartree energy: 17.9761500834 - Exchange-correlation energy: -4.1269823257 - Coulomb (electron-electron) energy: 17.5436089464 - Maximum deviation from MO S-orthonormality 0.4441E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1570E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00422657 -17.1646185435 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016312 -0.0000016312 - Core density on regular grids: 7.9999992550 -0.0000007450 - Total charge density on r-space grids: -0.0000023762 - Total charge density g-space grids: -0.0000023762 - - - Core Hamiltonian energy: 12.8258693672 - Hartree energy: 17.9735672212 - Exchange-correlation energy: -4.1274788016 - Coulomb (electron-electron) energy: 17.5463191052 - Maximum deviation from MO S-orthonormality 0.1332E-14 - Minimum/Maximum MO magnitude 0.8584E+00 0.1571E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00100909 -17.1609327134 3.69E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016293 -0.0000016293 - Core density on regular grids: 7.9999992550 -0.0000007450 - Total charge density on r-space grids: -0.0000023742 - Total charge density g-space grids: -0.0000023742 - - - Core Hamiltonian energy: 12.8209723590 - Hartree energy: 17.9740140145 - Exchange-correlation energy: -4.1274395863 - Coulomb (electron-electron) energy: 17.5460006513 - Maximum deviation from MO S-orthonormality 0.2554E-14 - Minimum/Maximum MO magnitude 0.8579E+00 0.1571E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00051174 -17.1653437131 -4.41E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016293 -0.0000016293 - Core density on regular grids: 7.9999992550 -0.0000007450 - Total charge density on r-space grids: -0.0000023742 - Total charge density g-space grids: -0.0000023742 - - - Core Hamiltonian energy: 12.8223050064 - Hartree energy: 17.9738358816 - Exchange-correlation energy: -4.1274805073 - Coulomb (electron-electron) energy: 17.5462481141 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8581E+00 0.1571E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00015800 -17.1642301197 1.11E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016293 -0.0000016293 - Core density on regular grids: 7.9999992550 -0.0000007450 - Total charge density on r-space grids: -0.0000023743 - Total charge density g-space grids: -0.0000023743 - - - Core Hamiltonian energy: 12.8218420750 - Hartree energy: 17.9738557124 - Exchange-correlation energy: -4.1274807448 - Coulomb (electron-electron) energy: 17.5462567028 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 5 Pulay/Diag. 0.50E+00 0.6 0.00001749 -17.1646734577 -4.43E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016293 -0.0000016293 - Core density on regular grids: 7.9999992550 -0.0000007450 - Total charge density on r-space grids: -0.0000023743 - Total charge density g-space grids: -0.0000023743 - - - Core Hamiltonian energy: 12.8218724019 - Hartree energy: 17.9738647267 - Exchange-correlation energy: -4.1274819453 - Coulomb (electron-electron) energy: 17.5462711487 - Maximum deviation from MO S-orthonormality 0.1998E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 6 Pulay/Diag. 0.50E+00 0.6 0.00000629 -17.1646353170 3.81E-05 - - *** SCF run converged in 6 steps *** - - - Electronic density on regular grids: -8.0000016293 -0.0000016293 - Core density on regular grids: 7.9999992550 -0.0000007450 - Total charge density on r-space grids: -0.0000023743 - Total charge density g-space grids: -0.0000023743 - - Overlap energy of the core charge distribution: 0.00000004561795 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82187240192427 - Hartree energy: 17.97386472673540 - Exchange-correlation energy: -4.12748194532098 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54627114866646 - - Total energy: -17.16463531695820 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_11.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626123 -0.626123 - 2 H 2 0.686788 0.313212 - 3 H 2 0.687088 0.312912 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67484977137154 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476721 -0.476721 - 2 H 2 0.762347 0.237653 - 3 H 2 0.760932 0.239068 - # Total charge 8.000000 -0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700099 - 2 H 0.350368 - 3 H 0.349729 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.16631324 Y= 1.90877738 Z= -1.02234095 Total= 2.17169800 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90585947 -0.46826817 -0.32340204 -0.24933810 - Fermi Energy [eV] : -6.784835 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016293 -0.0000016293 - Core density on regular grids: 7.9999992550 -0.0000007450 - Total charge density on r-space grids: -0.0000023743 - Total charge density g-space grids: -0.0000023743 - - - Core Hamiltonian energy: 12.8218822983 - Hartree energy: 17.9738705231 - Exchange-correlation energy: -4.1274827914 - Coulomb (electron-electron) energy: 17.5462904642 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.022533 0.262932 -0.138647 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.057464 0.680022 -0.356555 - 1 1 gth_ppl 0.010953 -0.131276 0.068443 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.010747 0.129110 -0.067229 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.120708 1.392725 -0.735042 - 1 1 rho_elec 0.200995 -2.331777 1.232226 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total 0.000496 0.001736 0.003195 - - 2 2 overlap -0.058439 -0.218225 -0.082057 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.166864 -0.584064 -0.246407 - 2 2 gth_ppl 0.030851 0.111091 0.044591 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.031665 -0.110878 -0.046726 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.022292 -0.074460 -0.034069 - 2 2 rho_elec 0.248412 0.876436 0.364644 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total 0.000003 -0.000101 -0.000024 - - 3 2 overlap 0.080972 -0.044707 0.220704 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.224328 -0.095958 0.602962 - 3 2 gth_ppl -0.041805 0.020185 -0.113034 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.042412 -0.018232 0.113955 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.029267 -0.009806 0.077845 - 3 2 rho_elec -0.335196 0.148505 -0.902433 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total -0.000022 -0.000013 -0.000000 - - Sum of total 0.000478 0.001622 0.003171 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620470222584 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H -0.00000336 0.00010068 0.00002389 - 3 2 H 0.00002184 0.00001274 0.00000016 - SUM OF ATOMIC FORCES 0.00001848 0.00011342 0.00002405 0.00011740 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016280 -0.0000016280 - Core density on regular grids: 7.9999992554 -0.0000007446 - Total charge density on r-space grids: -0.0000023726 - Total charge density g-space grids: -0.0000023726 - - - Core Hamiltonian energy: 12.8230967497 - Hartree energy: 17.9728636864 - Exchange-correlation energy: -4.1276899692 - Coulomb (electron-electron) energy: 17.5473743262 - Maximum deviation from MO S-orthonormality 0.4441E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1572E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00202918 -17.1646200334 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016285 -0.0000016285 - Core density on regular grids: 7.9999992554 -0.0000007446 - Total charge density on r-space grids: -0.0000023731 - Total charge density g-space grids: -0.0000023731 - - - Core Hamiltonian energy: 12.8198655875 - Hartree energy: 17.9740964256 - Exchange-correlation energy: -4.1274527114 - Coulomb (electron-electron) energy: 17.5460784459 - Maximum deviation from MO S-orthonormality 0.1998E-14 - Minimum/Maximum MO magnitude 0.8578E+00 0.1571E+01 - 2 Pulay/Diag. 0.50E+00 0.6 0.00048217 -17.1663811987 -1.76E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016294 -0.0000016294 - Core density on regular grids: 7.9999992554 -0.0000007446 - Total charge density on r-space grids: -0.0000023740 - Total charge density g-space grids: -0.0000023740 - - - Core Hamiltonian energy: 12.8222068161 - Hartree energy: 17.9738813386 - Exchange-correlation energy: -4.1274715131 - Coulomb (electron-electron) energy: 17.5462303361 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8581E+00 0.1571E+01 - 3 Pulay/Diag. 0.50E+00 0.6 0.00024088 -17.1642738587 2.11E-03 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016294 -0.0000016294 - Core density on regular grids: 7.9999992554 -0.0000007446 - Total charge density on r-space grids: -0.0000023740 - Total charge density g-space grids: -0.0000023740 - - - Core Hamiltonian energy: 12.8215697757 - Hartree energy: 17.9739662083 - Exchange-correlation energy: -4.1274519752 - Coulomb (electron-electron) energy: 17.5461120662 - Maximum deviation from MO S-orthonormality 0.9992E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 4 Pulay/Diag. 0.50E+00 0.6 0.00007470 -17.1648064916 -5.33E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016294 -0.0000016294 - Core density on regular grids: 7.9999992554 -0.0000007446 - Total charge density on r-space grids: -0.0000023740 - Total charge density g-space grids: -0.0000023740 - - - Core Hamiltonian energy: 12.8217903637 - Hartree energy: 17.9739567877 - Exchange-correlation energy: -4.1274518267 - Coulomb (electron-electron) energy: 17.5461078729 - Maximum deviation from MO S-orthonormality 0.2442E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 5 Pulay/Diag. 0.50E+00 0.6 0.00000826 -17.1645951758 2.11E-04 - - *** SCF run converged in 5 steps *** - - - Electronic density on regular grids: -8.0000016294 -0.0000016294 - Core density on regular grids: 7.9999992554 -0.0000007446 - Total charge density on r-space grids: -0.0000023740 - Total charge density g-space grids: -0.0000023740 - - Overlap energy of the core charge distribution: 0.00000004555422 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82179036365435 - Hartree energy: 17.97395678767446 - Exchange-correlation energy: -4.12745182674554 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54610787290741 - - Total energy: -17.16459517577734 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_11.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626127 -0.626127 - 2 H 2 0.686789 0.313211 - 3 H 2 0.687084 0.312916 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67471991600816 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476741 -0.476741 - 2 H 2 0.762319 0.237681 - 3 H 2 0.760940 0.239060 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700086 - 2 H 0.350351 - 3 H 0.349733 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.16629029 Y= 1.90879015 Z= -1.02229622 Total= 2.17168641 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90583884 -0.46825486 -0.32339205 -0.24933014 - Fermi Energy [eV] : -6.784618 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016294 -0.0000016294 - Core density on regular grids: 7.9999992554 -0.0000007446 - Total charge density on r-space grids: -0.0000023740 - Total charge density g-space grids: -0.0000023740 - - - Core Hamiltonian energy: 12.8217758786 - Hartree energy: 17.9739456027 - Exchange-correlation energy: -4.1274514575 - Coulomb (electron-electron) energy: 17.5460959453 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.022537 0.262898 -0.138649 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.057492 0.679892 -0.356592 - 1 1 gth_ppl 0.010962 -0.131242 0.068455 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.010756 0.129074 -0.067242 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.120726 1.392661 -0.735078 - 1 1 rho_elec 0.201024 -2.331612 1.232265 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total 0.000475 0.001673 0.003160 - - 2 2 overlap -0.058435 -0.218196 -0.082051 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.166844 -0.583944 -0.246374 - 2 2 gth_ppl 0.030845 0.111059 0.044581 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.031657 -0.110844 -0.046713 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.022264 -0.074365 -0.034027 - 2 2 rho_elec 0.248383 0.876262 0.364597 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total 0.000027 -0.000028 0.000011 - - 3 2 overlap 0.080973 -0.044703 0.220700 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.224336 -0.095948 0.602966 - 3 2 gth_ppl -0.041807 0.020183 -0.113036 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.042413 -0.018231 0.113955 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.029269 -0.009812 0.077851 - 3 2 rho_elec -0.335206 0.148491 -0.902433 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total -0.000022 -0.000020 0.000004 - - Sum of total 0.000480 0.001625 0.003175 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620476604888 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H -0.00002701 0.00002807 -0.00001137 - 3 2 H 0.00002170 0.00001969 -0.00000359 - SUM OF ATOMIC FORCES -0.00000531 0.00004776 -0.00001496 0.00005033 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016297 -0.0000016297 - Core density on regular grids: 7.9999992554 -0.0000007446 - Total charge density on r-space grids: -0.0000023743 - Total charge density g-space grids: -0.0000023743 - - - Core Hamiltonian energy: 12.8215072878 - Hartree energy: 17.9741651452 - Exchange-correlation energy: -4.1274023883 - Coulomb (electron-electron) energy: 17.5458331732 - Maximum deviation from MO S-orthonormality 0.4441E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00043987 -17.1646204556 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016296 -0.0000016296 - Core density on regular grids: 7.9999992554 -0.0000007446 - Total charge density on r-space grids: -0.0000023742 - Total charge density g-space grids: -0.0000023742 - - - Core Hamiltonian energy: 12.8221569141 - Hartree energy: 17.9739178683 - Exchange-correlation energy: -4.1274505132 - Coulomb (electron-electron) energy: 17.5460959414 - Maximum deviation from MO S-orthonormality 0.2220E-14 - Minimum/Maximum MO magnitude 0.8581E+00 0.1571E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00009659 -17.1642662312 3.54E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016294 -0.0000016294 - Core density on regular grids: 7.9999992554 -0.0000007446 - Total charge density on r-space grids: -0.0000023740 - Total charge density g-space grids: -0.0000023740 - - - Core Hamiltonian energy: 12.8216865004 - Hartree energy: 17.9739641124 - Exchange-correlation energy: -4.1274468055 - Coulomb (electron-electron) energy: 17.5460656479 - Maximum deviation from MO S-orthonormality 0.1110E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 3 Pulay/Diag. 0.50E+00 0.5 0.00004548 -17.1646866931 -4.20E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016294 -0.0000016294 - Core density on regular grids: 7.9999992554 -0.0000007446 - Total charge density on r-space grids: -0.0000023740 - Total charge density g-space grids: -0.0000023740 - - - Core Hamiltonian energy: 12.8218195040 - Hartree energy: 17.9739444972 - Exchange-correlation energy: -4.1274513066 - Coulomb (electron-electron) energy: 17.5460927046 - Maximum deviation from MO S-orthonormality 0.1776E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 4 Pulay/Diag. 0.50E+00 0.5 0.00001528 -17.1645778057 1.09E-04 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016294 -0.0000016294 - Core density on regular grids: 7.9999992554 -0.0000007446 - Total charge density on r-space grids: -0.0000023740 - Total charge density g-space grids: -0.0000023740 - - - Core Hamiltonian energy: 12.8217693341 - Hartree energy: 17.9739464442 - Exchange-correlation energy: -4.1274513485 - Coulomb (electron-electron) energy: 17.5460936542 - Maximum deviation from MO S-orthonormality 0.9992E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 5 Pulay/Diag. 0.50E+00 0.5 0.00000160 -17.1646260706 -4.83E-05 - - *** SCF run converged in 5 steps *** - - - Electronic density on regular grids: -8.0000016294 -0.0000016294 - Core density on regular grids: 7.9999992554 -0.0000007446 - Total charge density on r-space grids: -0.0000023740 - Total charge density g-space grids: -0.0000023740 - - Overlap energy of the core charge distribution: 0.00000004555605 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82176933408556 - Hartree energy: 17.97394644419198 - Exchange-correlation energy: -4.12745134851592 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54609365422449 - - Total energy: -17.16462607059717 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_11.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626127 -0.626127 - 2 H 2 0.686789 0.313211 - 3 H 2 0.687084 0.312916 - # Total charge 8.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67471595517407 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476740 -0.476740 - 2 H 2 0.762320 0.237680 - 3 H 2 0.760940 0.239060 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700087 - 2 H 0.350353 - 3 H 0.349732 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.16628711 Y= 1.90879767 Z= -1.02229015 Total= 2.17168992 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90584173 -0.46825759 -0.32339469 -0.24933265 - Fermi Energy [eV] : -6.784686 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016294 -0.0000016294 - Core density on regular grids: 7.9999992554 -0.0000007446 - Total charge density on r-space grids: -0.0000023740 - Total charge density g-space grids: -0.0000023740 - - - Core Hamiltonian energy: 12.8217723565 - Hartree energy: 17.9739490463 - Exchange-correlation energy: -4.1274513790 - Coulomb (electron-electron) energy: 17.5460960868 - - - FORCES [a.u.] - - Atom Kind Component X Y Z - - 1 1 overlap -0.022538 0.262900 -0.138650 - 1 1 overlap_admm 0.000000 0.000000 0.000000 - 1 1 kinetic -0.057492 0.679895 -0.356591 - 1 1 gth_ppl 0.010962 -0.131243 0.068455 - 1 1 gth_nlcc 0.000000 0.000000 0.000000 - 1 1 gth_ppnl -0.010756 0.129075 -0.067242 - 1 1 core_overlap -0.000000 0.000000 -0.000000 - 1 1 rho_core -0.120724 1.392663 -0.735074 - 1 1 rho_elec 0.201023 -2.331616 1.232262 - 1 1 rho_lri_el 0.000000 0.000000 0.000000 - 1 1 ch_pulay 0.000000 0.000000 0.000000 - 1 1 dispersion 0.000000 0.000000 0.000000 - 1 1 other 0.000000 0.000000 0.000000 - 1 1 fock_4c 0.000000 0.000000 0.000000 - 1 1 hfx_ri 0.000000 0.000000 0.000000 - 1 1 ehrenfest 0.000000 0.000000 0.000000 - 1 1 efield 0.000000 0.000000 0.000000 - 1 1 eev 0.000000 0.000000 0.000000 - 1 1 mp2_non_sep 0.000000 0.000000 0.000000 - 1 1 mp2_sep 0.000000 0.000000 0.000000 - 1 1 total 0.000475 0.001675 0.003160 - - 2 2 overlap -0.058436 -0.218197 -0.082052 - 2 2 overlap_admm 0.000000 0.000000 0.000000 - 2 2 kinetic -0.166844 -0.583947 -0.246375 - 2 2 gth_ppl 0.030845 0.111060 0.044581 - 2 2 gth_nlcc 0.000000 0.000000 0.000000 - 2 2 gth_ppnl -0.031657 -0.110845 -0.046713 - 2 2 core_overlap -0.000000 -0.000000 -0.000000 - 2 2 rho_core -0.022265 -0.074368 -0.034028 - 2 2 rho_elec 0.248383 0.876267 0.364598 - 2 2 rho_lri_el 0.000000 0.000000 0.000000 - 2 2 ch_pulay 0.000000 0.000000 0.000000 - 2 2 dispersion 0.000000 0.000000 0.000000 - 2 2 other 0.000000 0.000000 0.000000 - 2 2 fock_4c 0.000000 0.000000 0.000000 - 2 2 hfx_ri 0.000000 0.000000 0.000000 - 2 2 ehrenfest 0.000000 0.000000 0.000000 - 2 2 efield 0.000000 0.000000 0.000000 - 2 2 eev 0.000000 0.000000 0.000000 - 2 2 mp2_non_sep 0.000000 0.000000 0.000000 - 2 2 mp2_sep 0.000000 0.000000 0.000000 - 2 2 total 0.000026 -0.000030 0.000010 - - 3 2 overlap 0.080973 -0.044703 0.220702 - 3 2 overlap_admm 0.000000 0.000000 0.000000 - 3 2 kinetic 0.224336 -0.095948 0.602966 - 3 2 gth_ppl -0.041807 0.020183 -0.113036 - 3 2 gth_nlcc 0.000000 0.000000 0.000000 - 3 2 gth_ppnl 0.042413 -0.018231 0.113955 - 3 2 core_overlap 0.000000 -0.000000 0.000000 - 3 2 rho_core 0.029269 -0.009812 0.077852 - 3 2 rho_elec -0.335207 0.148490 -0.902435 - 3 2 rho_lri_el 0.000000 0.000000 0.000000 - 3 2 ch_pulay 0.000000 0.000000 0.000000 - 3 2 dispersion 0.000000 0.000000 0.000000 - 3 2 other 0.000000 0.000000 0.000000 - 3 2 fock_4c 0.000000 0.000000 0.000000 - 3 2 hfx_ri 0.000000 0.000000 0.000000 - 3 2 ehrenfest 0.000000 0.000000 0.000000 - 3 2 efield 0.000000 0.000000 0.000000 - 3 2 eev 0.000000 0.000000 0.000000 - 3 2 mp2_non_sep 0.000000 0.000000 0.000000 - 3 2 mp2_sep 0.000000 0.000000 0.000000 - 3 2 total -0.000021 -0.000020 0.000004 - - Sum of total 0.000480 0.001625 0.003174 - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620476603673 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 O 0.00000000 0.00000000 0.00000000 - 2 2 H -0.00002626 0.00003037 -0.00001023 - 3 2 H 0.00002139 0.00001965 -0.00000433 - SUM OF ATOMIC FORCES -0.00000487 0.00005002 -0.00001456 0.00005232 - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - ******************************************************************************* - *** BRENT - NUMBER OF ENERGY EVALUATIONS : 4 *** - ******************************************************************************* - - -------- Informations at step = 11 ------------ - Optimization Method = SD - Total Energy = -17.1646204766 - Real energy change = -0.0000000529 - Decrease in energy = YES - Used time = 36.023 - - Convergence check : - Max. step size = 0.0003393150 - Conv. limit for step size = 0.0010000000 - Convergence in step size = YES - RMS step size = 0.0001493298 - Conv. limit for RMS step = 0.0010000000 - Convergence in RMS step = YES - Max. gradient = 0.0001787448 - Conv. limit for gradients = 0.0010000000 - Conv. in gradients = YES - RMS gradient = 0.0000786642 - Conv. limit for RMS grad. = 0.0010000000 - Conv. in RMS gradients = YES - --------------------------------------------------- - - ******************************************************************************* - *** GEOMETRY OPTIMIZATION COMPLETED *** - ******************************************************************************* - - REQUESTED STRUCTURE DATA - - Reevaluating energy at the minimum - - REQUESTED STRUCTURE DATA - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 6 - Total number of matrix elements: 374 - Average number of particle pairs: 6 - Maximum number of particle pairs: 6 - Average number of matrix element: 374 - Maximum number of matrix elements: 374 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 6 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 6 - Maximum number of blocks per CPU: 6 - Average number of matrix elements per CPU: 384 - Maximum number of matrix elements per CPU: 384 - - Initializing the DDAPC Environment - - Number of electrons: 8 - Number of occupied orbitals: 4 - Number of molecular orbitals: 4 - - Number of orbital functions: 23 - Number of independent orbital functions: 23 - - Parameters for the always stable predictor-corrector (ASPC) method: - - ASPC order: 3 - - B(1) = 3.000000 - B(2) = -3.428571 - B(3) = 1.928571 - B(4) = -0.571429 - B(5) = 0.071429 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016293 -0.0000016293 - Core density on regular grids: 7.9999992554 -0.0000007446 - Total charge density on r-space grids: -0.0000023739 - Total charge density g-space grids: -0.0000023739 - - - Core Hamiltonian energy: 12.8217818791 - Hartree energy: 17.9739419421 - Exchange-correlation energy: -4.1274537971 - Coulomb (electron-electron) energy: 17.5461081270 - Maximum deviation from MO S-orthonormality 0.6661E-15 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 1 Pulay/Diag. 0.50E+00 0.3 0.00005615 -17.1646204762 -1.72E+01 - - Trace(PS): 8.0000000000 - Electronic density on regular grids: -8.0000016293 -0.0000016293 - Core density on regular grids: 7.9999992554 -0.0000007446 - Total charge density on r-space grids: -0.0000023739 - Total charge density g-space grids: -0.0000023739 - - - Core Hamiltonian energy: 12.8217560577 - Hartree energy: 17.9739511612 - Exchange-correlation energy: -4.1274514897 - Coulomb (electron-electron) energy: 17.5460958683 - Maximum deviation from MO S-orthonormality 0.1554E-14 - Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01 - 2 Pulay/Diag. 0.50E+00 0.5 0.00000563 -17.1646347711 -1.43E-05 - - *** SCF run converged in 2 steps *** - - - Electronic density on regular grids: -8.0000016293 -0.0000016293 - Core density on regular grids: 7.9999992554 -0.0000007446 - Total charge density on r-space grids: -0.0000023739 - Total charge density g-space grids: -0.0000023739 - - Overlap energy of the core charge distribution: 0.00000004555422 - Self energy of the core charge distribution: -43.83289054591484 - Core Hamiltonian energy: 12.82175605771009 - Hartree energy: 17.97395116120773 - Exchange-correlation energy: -4.12745148966159 - Coulomb Electron-Electron Interaction Energy - - Already included in the total Hartree term 17.54609586829395 - - Total energy: -17.16463477110439 - - The electron density is written in cube file format to the file: - - H2O-ELECTRON_DENSITY-1_11.cube - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.626128 -0.626128 - 2 H 2 0.686790 0.313210 - 3 H 2 0.687082 0.312918 - # Total charge 8.000000 0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 O 1 6.000 6.554 -0.554 - 2 H 2 1.000 0.723 0.277 - 3 H 2 1.000 0.723 0.277 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - Electronic kinetic energy: 13.67471617436879 - - - LOWDIN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 O 1 6.476741 -0.476741 - 2 H 2 0.762319 0.237681 - 3 H 2 0.760940 0.239060 - # Total charge 8.000000 0.000000 - - DDAP FULL DENSITY charges: - Atom | Charge - - 1 O -0.700086 - 2 H 0.350350 - 3 H 0.349734 - Total -0.000002 - - - ELECTRIC/MAGNETIC MOMENTS - Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 - Charges - Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000 - Dipole vectors are based on the periodic (Berry phase) operator. - They are defined modulo integer multiples of the cell matrix [Debye]. - [X] [ 59.62601719 0.00000000 0.00000000 ] [i] - [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j] - [Z] [ 0.00000000 0.00000000 59.62601719 ] [k] - Dipole moment [Debye] - X= -0.16629194 Y= 1.90878976 Z= -1.02230030 Total= 2.17168811 - - Eigenvalues of the occupied subspace spin 1 - --------------------------------------------- - -0.90584021 -0.46825617 -0.32339364 -0.24933184 - Fermi Energy [eV] : -6.784664 - - Lowest eigenvalues of the unoccupied subspace spin 1 - --------------------------------------------- - - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164634771104389 - - - - ************************************************************************* - *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** - ************************************************************************* - - *** To print the stress tensor switch on the virial evaluation with the *** - *** keyword: STRESS_TENSOR *** - - ------------------------------------------------------------------------------- - - - - - DBCSR STATISTICS - - - - - ------------------------------------------------------------------------------- - COUNTER CPU ACC ACC% - number of processed stacks 10080 0 0.0 - matmuls inhomo. stacks 0 0 0.0 - matmuls total 20301 0 0.0 - flops 13 x 5 x 4 412360 0 0.0 - flops 5 x 13 x 4 412360 0 0.0 - flops 5 x 23 x 5 464600 0 0.0 - flops 5 x 5 x 4 475800 0 0.0 - flops 13 x 23 x 5 603980 0 0.0 - flops 5 x 23 x 13 603980 0 0.0 - flops 13 x 23 x 13 785174 0 0.0 - flops 13 x 13 x 4 1072136 0 0.0 - flops 5 x 4 x 5 1300800 0 0.0 - flops 13 x 4 x 5 1691040 0 0.0 - flops 5 x 4 x 13 1691040 0 0.0 - flops 13 x 4 x 13 2198352 0 0.0 - flops total 11711622 0 0.0 - marketing flops 12694942 - ------------------------------------------------------------------------------- - - ------------------------------------------------------------------------------- - ---- MULTIGRID INFO ---- - ------------------------------------------------------------------------------- - count for grid 1: 10798 cutoff [a.u.] 100.00 - count for grid 2: 5948 cutoff [a.u.] 33.33 - count for grid 3: 2082 cutoff [a.u.] 11.11 - count for grid 4: 351 cutoff [a.u.] 3.70 - total gridlevel count : 19179 - - ------------------------------------------------------------------------------- - - - - - MESSAGE PASSING PERFORMANCE - - - - - ------------------------------------------------------------------------------- - - ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s] - MP_Group 5 0.000 - MP_Bcast 703 0.017 4. 0.17 - MP_Allreduce 16132 0.017 18. 17.92 - MP_Sync 2061620 0.133 - MP_Alltoall 41034 0.021 674. 1293.65 - MP_Wait 60480 0.015 - MP_ISend 20160 0.020 2105. 2153.58 - MP_IRecv 20160 0.010 2105. 4354.50 - MP_Memory 53572 0.023 - ------------------------------------------------------------------------------- - - - ------------------------------------------------------------------------------- - - - - - R E F E R E N C E S - - - - - ------------------------------------------------------------------------------- - - CP2K version 2.6.2, the CP2K developers group (2015). - CP2K is freely available from http://www.cp2k.org/ . - - Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. - PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). - Sparse matrix multiplication: The distributed block-compressed sparse - row library. - http://dx.doi.org/10.1016/j.parco.2014.03.012 - - - Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. - WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014). - CP2K: atomistic simulations of condensed matter systems. - http://dx.doi.org/10.1002/wcms.1159 - - - Krack, M. - THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). - Pseudopotentials for H to Kr optimized for gradient-corrected - exchange-correlation functionals. - http://dx.doi.org/10.1007/s00214-005-0655-y - - - VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; - Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). - QUICKSTEP: Fast and accurate density functional calculations using a - mixed Gaussian and plane waves approach. - http://dx.doi.org/10.1016/j.cpc.2004.12.014 - - - Frigo, M; Johnson, SG. - PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). - The design and implementation of FFTW3. - http://dx.doi.org/10.1109/JPROC.2004.840301 - - - Kolafa, J. - JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004). - Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules. - http://dx.doi.org/10.1002/jcc.10385 - - - Hartwigsen, C; Goedecker, S; Hutter, J. - PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). - Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. - http://dx.doi.org/10.1103/PhysRevB.58.3641 - - - Lippert, G; Hutter, J; Parrinello, M. - MOLECULAR PHYSICS, 92 (3), 477-487 (1997). - A hybrid Gaussian and plane wave density functional scheme. - http://dx.doi.org/10.1080/002689797170220 - - - Goedecker, S; Teter, M; Hutter, J. - PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). - Separable dual-space Gaussian pseudopotentials. - http://dx.doi.org/10.1103/PhysRevB.54.1703 - - - ------------------------------------------------------------------------------- - - - - - T I M I N G - - - - - ------------------------------------------------------------------------------- - SUBROUTINE CALLS ASD SELF TIME TOTAL TIME - MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM - CP2K 1 1.0 0.030 0.030 550.641 550.641 - cp_geo_opt 1 2.0 0.024 0.024 549.838 549.838 - geoopt_cg 1 3.0 0.000 0.000 549.815 549.815 - cp_cg_main 1 4.0 0.019 0.019 549.815 549.815 - cp_eval_at 101 8.5 0.012 0.012 549.785 549.785 - qs_energies_scf 101 10.1 0.024 0.024 532.606 532.606 - cg_linmin 11 5.0 0.000 0.000 487.072 487.072 - linmin_gold 11 6.0 0.000 0.000 487.072 487.072 - qs_forces 63 9.3 0.014 0.014 363.470 363.470 - scf_env_do_scf 101 11.1 0.006 0.006 335.290 335.290 - scf_env_do_scf_inner_loop 630 12.2 0.061 0.061 335.284 335.284 - cg_dbrent 11 7.0 0.000 0.000 303.694 303.694 - cg_deval1d 52 8.0 0.000 0.000 303.693 303.693 - fft_wrap_pw1pw2 8962 16.7 0.098 0.098 297.506 297.506 - fft_wrap_pw1pw2_100 4387 17.0 12.919 12.919 279.217 279.217 - fft3d_s 8963 18.7 202.714 202.714 202.813 202.813 - rebuild_ks_matrix 693 14.0 0.002 0.002 189.040 189.040 - qs_ks_build_kohn_sham_matrix 693 15.0 0.133 0.133 189.039 189.039 - cg_mnbrak 11 7.0 0.000 0.000 183.378 183.378 - cg_eval1d 37 8.0 0.000 0.000 183.378 183.378 - qs_ks_update_qs_env 630 13.2 0.006 0.006 171.958 171.958 - scf_post_calculation_gpw 101 11.1 0.006 0.006 155.164 155.164 - write_available_results 101 12.1 0.011 0.011 125.555 125.555 - write_mo_free_results 101 13.1 0.962 0.962 125.542 125.542 - qs_rho_update_rho 731 13.4 0.004 0.004 117.098 117.098 - calculate_rho_elec 731 14.4 6.102 6.102 117.094 117.094 - density_rs2pw 731 15.4 0.017 0.017 109.915 109.915 - pw_to_cube 707 14.0 88.704 88.704 88.704 88.704 - sum_up_and_integrate 693 16.0 1.417 1.417 62.014 62.014 - gspace_mixing 529 13.3 3.319 3.319 61.292 61.292 - integrate_v_rspace 693 17.0 2.535 2.535 60.596 60.596 - potential_pw2rs 693 18.0 0.235 0.235 58.000 58.000 - pw_scatter_s 4537 19.0 42.414 42.414 42.414 42.414 - pw_gather_s 4425 18.4 38.187 38.187 38.187 38.187 - qs_vxc_create 693 16.0 0.024 0.024 37.743 37.743 - xc_vxc_pw_create 693 17.0 4.309 4.309 37.719 37.719 - init_scf_run 101 11.1 0.020 0.020 33.470 33.470 - xc_rho_set_and_dset_create 693 18.0 0.015 0.015 33.407 33.407 - scf_env_initial_rho_setup 101 12.1 0.003 0.003 33.394 33.394 - pw_poisson_solve 1386 16.0 21.580 21.580 32.088 32.088 - xc_functional_eval 693 19.0 32.013 32.013 32.013 32.013 - qs_scf_post_occ_cubes 101 12.1 0.015 0.015 28.174 28.174 - pulay_mixing 529 14.3 25.501 25.501 25.513 25.513 - pw_copy 7132 17.8 17.326 17.326 17.326 17.326 - qs_ks_update_qs_env_forces 63 10.3 0.000 0.000 17.101 17.101 - mixing_init 101 13.1 16.770 16.770 16.770 16.770 - wfi_extrapolate 101 13.1 0.008 0.008 16.380 16.380 - calculate_wavefunction 101 13.1 0.030 0.030 15.224 15.224 - fft_wrap_pw1pw2_40 1525 18.4 0.953 0.953 15.142 15.142 - ------------------------------------------------------------------------------- - - **** **** ****** ** PROGRAM ENDED AT 2016-05-09 12:08:23.144 - ***** ** *** *** ** PROGRAM RAN ON lauri-Lenovo-Z50-70 - ** **** ****** PROGRAM RAN BY lauri - ***** ** ** ** ** PROGRAM PROCESS ID 5612 - **** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/nomad-l - ab-base/parsers/cp2k/test/unittests/c - p2k_2.6.2/geo_opt diff --git a/test/unittests/cp2k_2.6.2/run_tests.py b/test/unittests/cp2k_2.6.2/run_tests.py index 5563a3f0984216109aa9e619ba6a3734e942fba6..c0aa499a9d72be75a80476f0dcfae5b8a3dab127 100644 --- a/test/unittests/cp2k_2.6.2/run_tests.py +++ b/test/unittests/cp2k_2.6.2/run_tests.py @@ -438,7 +438,7 @@ class TestPreprocessor(unittest.TestCase): result = get_result("input_preprocessing/variable", "x_cp2k_CP2K_INPUT.GLOBAL.PROJECT_NAME", optimize=False) self.assertEqual(result, "variable_test") - def test_variable_mutiple(self): + def test_variable_multiple(self): result = get_result("input_preprocessing/variable_multiple", "x_cp2k_CP2K_INPUT.FORCE_EVAL.DFT.MGRID.CUTOFF", optimize=False) self.assertEqual(result, 50) @@ -448,15 +448,39 @@ class TestGeoOpt(unittest.TestCase): @classmethod def setUpClass(cls): - cls.results = get_results("geo_opt", "section_run") + cls.results = get_results("geo_opt/cg", "section_run") def test_geometry_optimization_converged(self): result = self.results["geometry_optimization_converged"] self.assertTrue(result) - def test_number(self): + def test_number_of_frames_in_sequence(self): result = self.results["number_of_frames_in_sequence"] - self.assertEqual(result, 12) + self.assertEqual(result, 7) + + def test_atom_positions(self): + result = self.results["atom_positions"] + expected_start = convert_unit( + np.array([ + [12.2353220000, 1.3766420000, 10.8698800000], + [12.4175775999, 2.2362362573, 11.2616216864], + [11.9271436933, 1.5723516602, 10.0115134757], + ]), + "angstrom" + ) + + expected_end = convert_unit( + np.array([ + [12.2353220000, 1.3766420000, 10.8698800000], + [12.4958164689, 2.2307248873, 11.3354322515], + [11.9975558616, 1.5748085240, 10.0062792262], + ]), + "angstrom" + ) + result_start = result[0,:,:] + result_end = result[-1,:,:] + self.assertTrue(np.array_equal(result_start, expected_start)) + self.assertTrue(np.array_equal(result_end, expected_end)) #===============================================================================